From b0a4de56e21853a34f9442786cc46e77163f08ab Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Thu, 13 Jun 2019 21:09:52 +0100 Subject: [PATCH] Add GULP calculations (#4) - update aiida-core to v1.0.0b3 - added GULP calculations, tests and documentation - add dependencies for reading CIF files - implement calculation submission tests (using process.prepare_for_submission) - implement new calculation immigration method - re-number calculation exit codes - update readthedocs build --- .condarc | 10 + .readthedocs.yml | 4 +- .vscode/settings.json | 8 +- aiida_crystal17/__init__.py | 2 +- aiida_crystal17/calculations/cry_abstract.py | 23 +- aiida_crystal17/calculations/cry_main.py | 16 +- .../calculations/tests/test_cry_basic.py | 40 +- .../calculations/tests/test_cry_main.py | 191 +- aiida_crystal17/cmndline/basis_set.py | 30 +- aiida_crystal17/cmndline/symmetry.py | 2 + aiida_crystal17/common.py | 10 +- aiida_crystal17/data/symmetry.py | 62 +- aiida_crystal17/data/tests/test_basis_set.py | 35 +- aiida_crystal17/data/tests/test_symmetry.py | 6 +- aiida_crystal17/graph.py | 12 +- aiida_crystal17/gulp/__init__.py | 0 aiida_crystal17/gulp/calculations/__init__.py | 0 .../gulp/calculations/gulp_abstract.py | 124 + .../gulp/calculations/gulp_optimize.py | 52 + .../gulp/calculations/gulp_single.py | 21 + .../gulp/calculations/tests/__init__.py | 0 .../tests/test_gulp_single_opt.py | 159 + aiida_crystal17/gulp/cmndline/__init__.py | 0 aiida_crystal17/gulp/cmndline/potentials.py | 53 + .../gulp/cmndline/test_potential.py | 9 + aiida_crystal17/gulp/parsers/__init__.py | 0 aiida_crystal17/gulp/parsers/parse_main.py | 103 + aiida_crystal17/gulp/parsers/parse_output.py | 266 + .../gulp/parsers/tests/__init__.py | 0 .../gulp/parsers/tests/test_parse_main.py | 78 + .../gulp/parsers/tests/test_parse_output.py | 68 + .../gulp/parsers/tests/test_write_input.py | 245 + aiida_crystal17/gulp/parsers/write_input.py | 361 + aiida_crystal17/gulp/potentials/__init__.py | 0 aiida_crystal17/gulp/potentials/base.py | 62 + aiida_crystal17/gulp/potentials/lj.py | 64 + aiida_crystal17/gulp/potentials/reaxff.py | 743 + .../gulp/potentials/tests/__init__.py | 0 .../gulp/potentials/tests/test_lj.py | 100 + .../gulp/potentials/tests/test_reaxff.py | 849 ++ aiida_crystal17/gulp/unit_styles.py | 181 + aiida_crystal17/immigration/create_calcjob.py | 94 + aiida_crystal17/immigration/create_inputs.py | 26 +- aiida_crystal17/immigration/cry_main.py | 114 - aiida_crystal17/immigration/test_immigrate.py | 84 +- .../test_create_builder_params.yml | 14 + .../test_immigrate/test_full_mgo_opt.yml | 24 + .../test_immigrate/test_full_nio_afm.yml | 24 + aiida_crystal17/parsers/cry_main.py | 8 +- aiida_crystal17/parsers/gui_parse.py | 25 +- aiida_crystal17/parsers/main_out.py | 13 +- aiida_crystal17/symmetry/symmetry.py | 115 +- .../tests/gulp_input_files/FeCrOSCH.reaxff | 298 + .../tests/gulp_input_files/__init__.py | 0 .../gulp_input_files/opt_reaxff_pyrite.gin | 223 + .../gulp_input_files/optimize_lj_pyrite.gin | 33 + .../gulp_input_files/single_lj_pyrite.gin | 27 + .../gulp_input_files/single_reaxff_pyrite.gin | 220 + .../tests/gulp_output_files/__init__.py | 0 .../tests/gulp_output_files/empty_error.gout | 18 + .../gulp_output_files/opt_reaxff_pyrite.cif | 33 + .../gulp_output_files/opt_reaxff_pyrite.gout | 11508 ++++++++++++++++ .../gulp_output_files/optimize_lj_pyrite.cif | 33 + .../gulp_output_files/optimize_lj_pyrite.gout | 353 + .../gulp_output_files/single_lj_pyrite.gout | 155 + .../single_reaxff_pyrite.gout | 566 + aiida_crystal17/tests/mock_gulp.py | 92 + aiida_crystal17/tests/mock_runcry17.py | 52 +- aiida_crystal17/tests/utils.py | 344 + aiida_crystal17/validation/__init__.py | 4 +- .../validation/gulp_optimize.schema.json | 61 + .../validation/lj_potential.schema.json | 59 + aiida_crystal17/validation/reaxff.schema.json | 859 ++ .../validation/symmetry.schema.json | 43 + .../{tests => validation}/test_inputschema.py | 0 conftest.py | 193 +- docs/.gitignore | 3 +- docs/environment.yaml | 7 +- docs/source/conf.py | 287 +- docs/source/index.rst | 1 + docs/source/user_guide/calc_basic.ipynb | 63 +- docs/source/user_guide/calc_gulp.ipynb | 1226 ++ docs/source/user_guide/calc_main.ipynb | 57 +- .../user_guide/calc_main_immigrant.ipynb | 365 +- setup.json | 34 +- 85 files changed, 20718 insertions(+), 1029 deletions(-) create mode 100644 .condarc create mode 100644 aiida_crystal17/gulp/__init__.py create mode 100644 aiida_crystal17/gulp/calculations/__init__.py create mode 100644 aiida_crystal17/gulp/calculations/gulp_abstract.py create mode 100644 aiida_crystal17/gulp/calculations/gulp_optimize.py create mode 100644 aiida_crystal17/gulp/calculations/gulp_single.py create mode 100644 aiida_crystal17/gulp/calculations/tests/__init__.py create mode 100644 aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py create mode 100644 aiida_crystal17/gulp/cmndline/__init__.py create mode 100644 aiida_crystal17/gulp/cmndline/potentials.py create mode 100644 aiida_crystal17/gulp/cmndline/test_potential.py create mode 100644 aiida_crystal17/gulp/parsers/__init__.py create mode 100644 aiida_crystal17/gulp/parsers/parse_main.py create mode 100644 aiida_crystal17/gulp/parsers/parse_output.py create mode 100644 aiida_crystal17/gulp/parsers/tests/__init__.py create mode 100644 aiida_crystal17/gulp/parsers/tests/test_parse_main.py create mode 100644 aiida_crystal17/gulp/parsers/tests/test_parse_output.py create mode 100644 aiida_crystal17/gulp/parsers/tests/test_write_input.py create mode 100644 aiida_crystal17/gulp/parsers/write_input.py create mode 100644 aiida_crystal17/gulp/potentials/__init__.py create mode 100644 aiida_crystal17/gulp/potentials/base.py create mode 100644 aiida_crystal17/gulp/potentials/lj.py create mode 100644 aiida_crystal17/gulp/potentials/reaxff.py create mode 100644 aiida_crystal17/gulp/potentials/tests/__init__.py create mode 100644 aiida_crystal17/gulp/potentials/tests/test_lj.py create mode 100644 aiida_crystal17/gulp/potentials/tests/test_reaxff.py create mode 100644 aiida_crystal17/gulp/unit_styles.py create mode 100644 aiida_crystal17/immigration/create_calcjob.py delete mode 100644 aiida_crystal17/immigration/cry_main.py create mode 100644 aiida_crystal17/immigration/test_immigrate/test_create_builder_params.yml create mode 100644 aiida_crystal17/immigration/test_immigrate/test_full_mgo_opt.yml create mode 100644 aiida_crystal17/immigration/test_immigrate/test_full_nio_afm.yml create mode 100644 aiida_crystal17/tests/gulp_input_files/FeCrOSCH.reaxff create mode 100644 aiida_crystal17/tests/gulp_input_files/__init__.py create mode 100644 aiida_crystal17/tests/gulp_input_files/opt_reaxff_pyrite.gin create mode 100644 aiida_crystal17/tests/gulp_input_files/optimize_lj_pyrite.gin create mode 100644 aiida_crystal17/tests/gulp_input_files/single_lj_pyrite.gin create mode 100644 aiida_crystal17/tests/gulp_input_files/single_reaxff_pyrite.gin create mode 100644 aiida_crystal17/tests/gulp_output_files/__init__.py create mode 100644 aiida_crystal17/tests/gulp_output_files/empty_error.gout create mode 100644 aiida_crystal17/tests/gulp_output_files/opt_reaxff_pyrite.cif create mode 100644 aiida_crystal17/tests/gulp_output_files/opt_reaxff_pyrite.gout create mode 100644 aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite.cif create mode 100644 aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite.gout create mode 100644 aiida_crystal17/tests/gulp_output_files/single_lj_pyrite.gout create mode 100644 aiida_crystal17/tests/gulp_output_files/single_reaxff_pyrite.gout create mode 100644 aiida_crystal17/tests/mock_gulp.py create mode 100644 aiida_crystal17/tests/utils.py create mode 100644 aiida_crystal17/validation/gulp_optimize.schema.json create mode 100644 aiida_crystal17/validation/lj_potential.schema.json create mode 100644 aiida_crystal17/validation/reaxff.schema.json create mode 100644 aiida_crystal17/validation/symmetry.schema.json rename aiida_crystal17/{tests => validation}/test_inputschema.py (100%) create mode 100644 docs/source/user_guide/calc_gulp.ipynb diff --git a/.condarc b/.condarc new file mode 100644 index 0000000..8f69790 --- /dev/null +++ b/.condarc @@ -0,0 +1,10 @@ +channels: + - conda-forge + - defaults + +# Show channel URLs when displaying what is going to be downloaded +# and in 'conda list'. The default is False. +show_channel_urls: True + +# For more information about this file see: +# https://conda.io/docs/user-guide/configuration/use-condarc.html \ No newline at end of file diff --git a/.readthedocs.yml b/.readthedocs.yml index aa157ec..ad3eb2e 100644 --- a/.readthedocs.yml +++ b/.readthedocs.yml @@ -8,8 +8,8 @@ python: install: - method: pip path: . - extra_requirements: - - docs + # extra_requirements: + # - docs # default # sphinx: diff --git a/.vscode/settings.json b/.vscode/settings.json index 052ca5b..0d454f2 100644 --- a/.vscode/settings.json +++ b/.vscode/settings.json @@ -18,12 +18,12 @@ "python.linting.pylintEnabled": false, "python.linting.flake8Enabled": true, "python.linting.enabled": true, - "python.unitTest.pyTestArgs": [ + "python.testing.pyTestArgs": [ "aiida_crystal17" ], - "python.unitTest.unittestEnabled": false, - "python.unitTest.nosetestsEnabled": false, - "python.unitTest.pyTestEnabled": true, + "python.testing.unittestEnabled": false, + "python.testing.nosetestsEnabled": false, + "python.testing.pyTestEnabled": true, "restructuredtext.preview.sphinx.disabled": true, "restructuredtext.confPath": "${workspaceFolder}/docs/source" } \ No newline at end of file diff --git a/aiida_crystal17/__init__.py b/aiida_crystal17/__init__.py index 79e3cd7..f85a7e4 100644 --- a/aiida_crystal17/__init__.py +++ b/aiida_crystal17/__init__.py @@ -4,4 +4,4 @@ AiiDA plugin for running the CRYSTAL17 code """ -__version__ = "0.5.0b2" +__version__ = "0.5.0b3" diff --git a/aiida_crystal17/calculations/cry_abstract.py b/aiida_crystal17/calculations/cry_abstract.py index 79ddf0f..be894ab 100644 --- a/aiida_crystal17/calculations/cry_abstract.py +++ b/aiida_crystal17/calculations/cry_abstract.py @@ -32,24 +32,31 @@ def define(cls, spec): spec.input('metadata.options.parser_name', valid_type=six.string_types, default='crystal17.main') + # TODO review aiidateam/aiida_core#2997, when closed, for exit code formalization + + # Unrecoverable errors: resources like the retrieved folder or its expected contents are missing spec.exit_code( - 130, 'ERROR_NO_RETRIEVED_FOLDER', + 200, 'ERROR_NO_RETRIEVED_FOLDER', message='The retrieved folder data node could not be accessed.') spec.exit_code( - 140, 'ERROR_OUTPUT_FILE_MISSING', + 210, 'ERROR_OUTPUT_FILE_MISSING', message='the main output file was not found') + + # Unrecoverable errors: required retrieved files could not be read, parsed or are otherwise incomplete spec.exit_code( - 200, 'ERROR_CRYSTAL_RUN', - message='The main crystal output file flagged an error') - spec.exit_code( - 210, 'ERROR_OUTPUT_PARSING', + 300, 'ERROR_OUTPUT_PARSING', message=('An error was flagged trying to parse the ' 'main crystal output file')) + + # Significant errors but calculation can be used to restart + spec.exit_code( + 400, 'ERROR_CRYSTAL_RUN', + message='The main crystal output file flagged an error') spec.exit_code( - 220, 'ERROR_SYMMETRY_INCONSISTENCY', + 410, 'ERROR_SYMMETRY_INCONSISTENCY', message=('inconsistency in the input and output symmetry')) spec.exit_code( - 230, 'ERROR_SYMMETRY_NOT_FOUND', + 420, 'ERROR_SYMMETRY_NOT_FOUND', message=('primitive symmops were not found in the output file')) spec.output(cls.link_output_results, diff --git a/aiida_crystal17/calculations/cry_main.py b/aiida_crystal17/calculations/cry_main.py index fe630d4..d3680f3 100644 --- a/aiida_crystal17/calculations/cry_main.py +++ b/aiida_crystal17/calculations/cry_main.py @@ -7,7 +7,9 @@ import six from aiida.common.datastructures import (CalcInfo, CodeInfo) from aiida.common.exceptions import InputValidationError +from aiida.orm import Code from aiida.plugins import DataFactory + from aiida_crystal17.calculations.cry_abstract import CryAbstractCalculation from aiida_crystal17.parsers.gui_parse import gui_file_write from aiida_crystal17.parsers.inputd12_write import ( @@ -57,7 +59,7 @@ def define(cls, spec): @classmethod def create_builder(cls, parameters, structure, bases, symmetry=None, kinds=None, - code=None, options=None, unflatten=False): + code=None, metadata=None, unflatten=False): """ prepare and validate the inputs to the calculation, and return a builder pre-populated with the calculation inputs @@ -72,9 +74,9 @@ def create_builder(cls, parameters, structure, bases, or dict mapping {: } symmetry: SymmetryData or None giving symmetry operations, etc - options: dict - the computation option, e.g. - {"resources": {"num_machines": 1, "num_mpiprocs_per_machine": 1}} + metadata: dict + the computation metadata, e.g. + {"options": {"resources": {"num_machines": 1, "num_mpiprocs_per_machine": 1}}} unflatten: bool whether to unflatten the input parameters dictionary @@ -94,9 +96,11 @@ def create_builder(cls, parameters, structure, bases, if kinds is not None: builder.kinds = kinds if code is not None: + if isinstance(code, six.string_types): + code = Code.get_from_string(code) builder.code = code - if options is not None: - builder.metadata.options = options + if metadata is not None: + builder.metadata = metadata # validate parameters atom_props = create_atom_properties(structure, kinds) diff --git a/aiida_crystal17/calculations/tests/test_cry_basic.py b/aiida_crystal17/calculations/tests/test_cry_basic.py index 15043ca..aaafb22 100644 --- a/aiida_crystal17/calculations/tests/test_cry_basic.py +++ b/aiida_crystal17/calculations/tests/test_cry_basic.py @@ -3,23 +3,24 @@ """ import os -import aiida_crystal17 -from aiida_crystal17.tests import TEST_DIR import ejplugins from jsonextended import edict import pytest +import aiida_crystal17 +from aiida_crystal17.tests import TEST_DIR +from aiida_crystal17.tests.utils import AiidaTestApp # noqa: F401 -@pytest.mark.skip(reason="dry run implemented after v1.0.0b2") -def test_dry_run(db_test_app): + +def test_calcjob_submission(db_test_app): + # type: (AiidaTestApp) -> None """Test submitting a calculation""" - from aiida.engine import run_get_node from aiida.plugins import DataFactory - SinglefileData = DataFactory('singlefile') + singlefile_data_cls = DataFactory('singlefile') # Prepare input parameters code = db_test_app.get_or_create_code('crystal17.basic') - infile = SinglefileData( + infile = singlefile_data_cls( file=os.path.join(TEST_DIR, "input_files", 'mgo_sto3g_scf.crystal.d12')) infile.store() @@ -29,15 +30,21 @@ def test_dry_run(db_test_app): builder.metadata.options.withmpi = False builder.metadata.options.resources = { "num_machines": 1, "num_mpiprocs_per_machine": 1} - builder.metadata.store_provenance = True builder.input_file = infile - builder.metadata.dry_run = True + with db_test_app.sandbox_folder() as folder: + calc_info = db_test_app.generate_calcinfo( + 'crystal17.basic', folder, builder) - outcome = run_get_node(builder) + cmdline_params = ['main'] + local_copy_list = [[infile.uuid, infile.filename, u'main.d12']] + retrieve_list = ['main.out', 'main.gui'] - incoming = outcome.node.get_incoming() - assert set(incoming.all_link_labels()) == set(['code', 'input_file']) + # Check the attributes of the returned `CalcInfo` + assert calc_info.codes_info[0].cmdline_params == cmdline_params + assert sorted(calc_info.local_copy_list) == sorted(local_copy_list) + assert sorted(calc_info.retrieve_list) == sorted(retrieve_list) + assert sorted(calc_info.retrieve_temporary_list) == sorted([]) @pytest.mark.parametrize("inpath_main,inpath_gui", ( @@ -47,11 +54,12 @@ def test_dry_run(db_test_app): )) @pytest.mark.timeout(60) @pytest.mark.process_execution -def test_full_runs(db_test_app, inpath_main, inpath_gui): +def test_calcjob_run(db_test_app, inpath_main, inpath_gui): + # type: (AiidaTestApp, str, str) -> None """Test running an optimisation calculation""" from aiida.engine import run_get_node from aiida.plugins import DataFactory - SinglefileData = DataFactory('singlefile') + singlefile_data_cls = DataFactory('singlefile') code = db_test_app.get_or_create_code('crystal17.basic') @@ -69,11 +77,11 @@ def test_full_runs(db_test_app, inpath_main, inpath_gui): } # Prepare input parameters - infile = SinglefileData( + infile = singlefile_data_cls( file=os.path.join(TEST_DIR, "input_files", inpath_main)) builder.input_file = infile if inpath_gui is not None: - ingui = SinglefileData( + ingui = singlefile_data_cls( file=os.path.join(TEST_DIR, "input_files", inpath_gui)) builder.input_external = ingui diff --git a/aiida_crystal17/calculations/tests/test_cry_main.py b/aiida_crystal17/calculations/tests/test_cry_main.py index 60b291d..fcb4fac 100644 --- a/aiida_crystal17/calculations/tests/test_cry_main.py +++ b/aiida_crystal17/calculations/tests/test_cry_main.py @@ -11,27 +11,29 @@ from aiida.engine import run_get_node import aiida_crystal17 from aiida_crystal17.tests import TEST_DIR +from aiida_crystal17.tests.utils import AiidaTestApp # noqa: F401 def test_create_builder(db_test_app): + # type: (AiidaTestApp) -> None """test preparation of inputs""" db_test_app.get_or_create_code('crystal17.main') inparams = {"scf.k_points": (8, 8)} from aiida.plugins import DataFactory, CalculationFactory - StructureData = DataFactory('structure') - BasisSetData = DataFactory('crystal17.basisset') + structure_data_cls = DataFactory('structure') + basis_data_cls = DataFactory('crystal17.basisset') atoms = crystal( symbols=[12, 8], basis=[[0, 0, 0], [0.5, 0.5, 0.5]], spacegroup=225, cellpar=[4.21, 4.21, 4.21, 90, 90, 90]) - instruct = StructureData(ase=atoms) - mg_basis, _ = BasisSetData.get_or_create( + instruct = structure_data_cls(ase=atoms) + mg_basis, _ = basis_data_cls.get_or_create( os.path.join(TEST_DIR, "input_files", "sto3g", 'sto3g_Mg.basis')) - o_basis, _ = BasisSetData.get_or_create( + o_basis, _ = basis_data_cls.get_or_create( os.path.join(TEST_DIR, "input_files", "sto3g", 'sto3g_O.basis')) from aiida_crystal17.workflows.symmetrise_3d_struct import ( @@ -47,27 +49,26 @@ def test_create_builder(db_test_app): inparams, instruct, {"O": o_basis, "Mg": mg_basis}, symmetry=symmetry, unflatten=True) - assert isinstance(builder.structure, StructureData) + assert isinstance(builder.structure, structure_data_cls) builder.parameters -@pytest.mark.skip(reason="dry run implemented after v1.0.0b2") @pytest.mark.parametrize( "input_symmetry", (False, True) ) -def test_dry_run_mgo(db_test_app, input_symmetry): +def test_calcjob_submit_mgo(db_test_app, input_symmetry): + # type: (AiidaTestApp, bool) -> None """Test submitting a calculation""" - from aiida.engine import run_get_node from aiida.plugins import DataFactory - ParamData = DataFactory('crystal17.parameters') - StructureData = DataFactory('structure') - BasisSetData = DataFactory('crystal17.basisset') + param_data_cls = DataFactory('crystal17.parameters') + structure_data_cls = DataFactory('structure') + basis_data_cls = DataFactory('crystal17.basisset') code = db_test_app.get_or_create_code('crystal17.main') # Prepare input parameters - inparams = ParamData(data={ + inparams = param_data_cls(data={ "title": "MgO Bulk", "scf": { "k_points": (8, 8) @@ -80,7 +81,7 @@ def test_dry_run_mgo(db_test_app, input_symmetry): basis=[[0, 0, 0], [0.5, 0.5, 0.5]], spacegroup=225, cellpar=[4.21, 4.21, 4.21, 90, 90, 90]) - instruct = StructureData(ase=atoms) + instruct = structure_data_cls(ase=atoms) from aiida_crystal17.workflows.symmetrise_3d_struct import ( Symmetrise3DStructure) @@ -90,9 +91,9 @@ def test_dry_run_mgo(db_test_app, input_symmetry): instruct = sym_calc.get_outgoing().get_node_by_label("structure") symmetry = sym_calc.get_outgoing().get_node_by_label("symmetry") - mg_basis, _ = BasisSetData.get_or_create( + mg_basis, _ = basis_data_cls.get_or_create( os.path.join(TEST_DIR, "input_files", "sto3g", 'sto3g_Mg.basis')) - o_basis, _ = BasisSetData.get_or_create( + o_basis, _ = basis_data_cls.get_or_create( os.path.join(TEST_DIR, "input_files", "sto3g", 'sto3g_O.basis')) # set up calculation @@ -117,13 +118,27 @@ def test_dry_run_mgo(db_test_app, input_symmetry): process_options = builder.process_class(inputs=builder).metadata.options - calcnode = run_get_node(builder).node # noqa: F841 + with db_test_app.sandbox_folder() as folder: + calc_info = db_test_app.generate_calcinfo( + 'crystal17.main', folder, builder) + + cmdline_params = ['main'] + retrieve_list = ['main.out', 'main.gui'] + + # Check the attributes of the returned `CalcInfo` + assert calc_info.codes_info[0].cmdline_params == cmdline_params + assert sorted(calc_info.local_copy_list) == sorted([]) + assert sorted(calc_info.retrieve_list) == sorted(retrieve_list) + assert sorted(calc_info.retrieve_temporary_list) == sorted([]) + + assert sorted(folder.get_content_list()) == sorted([ + process_options.input_file_name, process_options.external_file_name + ]) - # TODO awaiting https://github.com/aiidateam/aiida_core/pull/2768 - with calcnode.open(".submit_folder/" + process_options.input_file_name) as f: - input_content = f.read() - with calcnode.open(".submit_folder/" + process_options.external_file_name) as f: - gui_content = f.read() # noqa: F841 + with folder.open(process_options.input_file_name) as f: + input_content = f.read() + with folder.open(process_options.external_file_name) as f: + gui_content = f.read() # noqa: F841 expected_input = dedent("""\ MgO Bulk @@ -149,15 +164,15 @@ def test_dry_run_mgo(db_test_app, input_symmetry): # assert gui_content == expected_gui -@pytest.mark.skip(reason="dry run implemented after v1.0.0b2") -def test_dry_run_nio_afm(db_test_app): +def test_calcjob_submit_nio_afm(db_test_app): + # type: (AiidaTestApp) -> None """Test submitting a calculation""" from aiida.engine import run_get_node from aiida.plugins import DataFactory - StructureData = DataFactory('structure') - KindData = DataFactory('crystal17.kinds') - BasisSetData = DataFactory('crystal17.basisset') - upload_basisset_family = BasisSetData.upload_basisset_family + structure_data_cls = DataFactory('structure') + kind_data_cls = DataFactory('crystal17.kinds') + basis_data_cls = DataFactory('crystal17.basisset') + upload_basisset_family = basis_data_cls.upload_basisset_family # get code code = db_test_app.get_or_create_code('crystal17.main') @@ -179,9 +194,9 @@ def test_dry_run_nio_afm(db_test_app): spacegroup=225, cellpar=[4.164, 4.164, 4.164, 90, 90, 90]) atoms.set_tags([1, 1, 2, 2, 0, 0, 0, 0]) - instruct = StructureData(ase=atoms) + instruct = structure_data_cls(ase=atoms) - kind_data = KindData(data={ + kind_data = kind_data_cls(data={ "kind_names": ["Ni1", "Ni2", "O"], "spin_alpha": [True, False, False], "spin_beta": [False, True, False]}) @@ -202,28 +217,43 @@ def test_dry_run_nio_afm(db_test_app): # set up calculation process_class = code.get_builder().process_class - options = { - "resources": { - "num_machines": 1, - "num_mpiprocs_per_machine": 1 - }, - "withmpi": False, - "max_wallclock_seconds": 60, - } + metadata = { + "dry_run": True, + "options": { + "resources": { + "num_machines": 1, + "num_mpiprocs_per_machine": 1 + }, + "withmpi": False, + "max_wallclock_seconds": 60, + }} builder = process_class.create_builder( params, instruct, "sto3g", symmetry=symmetry, kinds=kind_data, - code=code, options=options, unflatten=True) - builder.metadata.dry_run = True + code=code, metadata=metadata, unflatten=True) process_options = builder.process_class(inputs=builder).metadata.options - calcnode = run_get_node(builder).node # noqa: F841 + with db_test_app.sandbox_folder() as folder: + calc_info = db_test_app.generate_calcinfo( + 'crystal17.main', folder, builder) + + cmdline_params = ['main'] + retrieve_list = ['main.out', 'main.gui'] + + # Check the attributes of the returned `CalcInfo` + assert calc_info.codes_info[0].cmdline_params == cmdline_params + assert sorted(calc_info.local_copy_list) == sorted([]) + assert sorted(calc_info.retrieve_list) == sorted(retrieve_list) + assert sorted(calc_info.retrieve_temporary_list) == sorted([]) + + assert sorted(folder.get_content_list()) == sorted([ + process_options.input_file_name, process_options.external_file_name + ]) - # TODO awaiting https://github.com/aiidateam/aiida_core/pull/2768 - with calcnode.open(".submit_folder/" + process_options.input_file_name) as f: - input_content = f.read() - with calcnode.open(".submit_folder/" + process_options.external_file_name) as f: - gui_content = f.read() # noqa: F841 + with folder.open(process_options.input_file_name) as f: + input_content = f.read() + with folder.open(process_options.external_file_name) as f: + gui_content = f.read() # noqa: F841 expected_input = dedent("""\ NiO Bulk with AFM spin @@ -263,14 +293,14 @@ def test_dry_run_nio_afm(db_test_app): @pytest.mark.timeout(60) def test_run_nio_afm_scf(db_test_app): + # type: (AiidaTestApp) -> None """Test running a calculation""" from aiida.engine import run_get_node from aiida.plugins import DataFactory - StructureData = DataFactory('structure') - KindData = DataFactory('crystal17.kinds') - BasisSetData = DataFactory('crystal17.basisset') - from aiida_crystal17.data.basis_set import BasisSetData - upload_basisset_family = BasisSetData.upload_basisset_family + structure_data_cls = DataFactory('structure') + kind_data_cls = DataFactory('crystal17.kinds') + basisset_data_cls = DataFactory('crystal17.basisset') + upload_basisset_family = basisset_data_cls.upload_basisset_family # get code code = db_test_app.get_or_create_code('crystal17.main') @@ -292,9 +322,9 @@ def test_run_nio_afm_scf(db_test_app): spacegroup=225, cellpar=[4.164, 4.164, 4.164, 90, 90, 90]) atoms.set_tags([1, 1, 2, 2, 0, 0, 0, 0]) - instruct = StructureData(ase=atoms) + instruct = structure_data_cls(ase=atoms) - kind_data = KindData(data={ + kind_data = kind_data_cls(data={ "kind_names": ["Ni1", "Ni2", "O"], "spin_alpha": [True, False, False], "spin_beta": [False, True, False]}) @@ -312,21 +342,22 @@ def test_run_nio_afm_scf(db_test_app): "minimal basis sets", stop_if_existing=True, extension=".basis") - # basis_map = BasisSetData.get_basis_group_map("sto3g") + # basis_map = basis_data_cls.get_basis_group_map("sto3g") # set up calculation process_class = code.get_builder().process_class - options = { - "resources": { - "num_machines": 1, - "num_mpiprocs_per_machine": 1 - }, - "withmpi": False, - "max_wallclock_seconds": 30 - } + metadata = { + "options": { + "resources": { + "num_machines": 1, + "num_mpiprocs_per_machine": 1 + }, + "withmpi": False, + "max_wallclock_seconds": 30, + }} builder = process_class.create_builder( params, instruct, "sto3g", symmetry=symmetry, kinds=kind_data, - code=code, options=options, unflatten=True) + code=code, metadata=metadata, unflatten=True) output = run_get_node(builder) calc_node = output.node @@ -367,13 +398,14 @@ def test_run_nio_afm_scf(db_test_app): @pytest.mark.timeout(60) @pytest.mark.process_execution def test_run_nio_afm_fullopt(db_test_app): + # type: (AiidaTestApp) -> None """Test running a calculation""" from aiida.engine import run_get_node from aiida.plugins import DataFactory - StructureData = DataFactory('structure') - KindData = DataFactory('crystal17.kinds') - BasisSetData = DataFactory('crystal17.basisset') - upload_basisset_family = BasisSetData.upload_basisset_family + structure_data_cls = DataFactory('structure') + kind_data_cls = DataFactory('crystal17.kinds') + basis_data_cls = DataFactory('crystal17.basisset') + upload_basisset_family = basis_data_cls.upload_basisset_family code = db_test_app.get_or_create_code('crystal17.main') @@ -395,9 +427,9 @@ def test_run_nio_afm_fullopt(db_test_app): spacegroup=225, cellpar=[4.164, 4.164, 4.164, 90, 90, 90]) atoms.set_tags([1, 1, 2, 2, 0, 0, 0, 0]) - instruct = StructureData(ase=atoms) + instruct = structure_data_cls(ase=atoms) - kind_data = KindData(data={ + kind_data = kind_data_cls(data={ "kind_names": ["Ni1", "Ni2", "O"], "spin_alpha": [True, False, False], "spin_beta": [False, True, False]}) @@ -415,21 +447,22 @@ def test_run_nio_afm_fullopt(db_test_app): "minimal basis sets", stop_if_existing=True, extension=".basis") - # basis_map = BasisSetData.get_basis_group_map("sto3g") + # basis_map = basis_data_cls.get_basis_group_map("sto3g") # set up calculation process_class = code.get_builder().process_class - options = { - "resources": { - "num_machines": 1, - "num_mpiprocs_per_machine": 1 - }, - "withmpi": False, - "max_wallclock_seconds": 30 - } + metadata = { + "options": { + "resources": { + "num_machines": 1, + "num_mpiprocs_per_machine": 1 + }, + "withmpi": False, + "max_wallclock_seconds": 30, + }} builder = process_class.create_builder( params, instruct, "sto3g", symmetry=symmetry, kinds=kind_data, - code=code, options=options, unflatten=True) + code=code, metadata=metadata, unflatten=True) output = run_get_node(builder) calc_node = output.node diff --git a/aiida_crystal17/cmndline/basis_set.py b/aiida_crystal17/cmndline/basis_set.py index d40848d..5a501d9 100644 --- a/aiida_crystal17/cmndline/basis_set.py +++ b/aiida_crystal17/cmndline/basis_set.py @@ -2,9 +2,11 @@ import tabulate from click_spinner import spinner as cli_spinner from jsonextended import edict -from aiida_crystal17.common import get_data_plugin, load_node -from aiida_crystal17.cmndline import options from aiida.cmdline.commands.cmd_verdi import verdi +from aiida.cmdline.params import types +from aiida.cmdline.utils import decorators +from aiida_crystal17.common import get_data_plugin +from aiida_crystal17.cmndline import options @verdi.group('crystal17.basis') @@ -13,20 +15,18 @@ def basisset(): @basisset.command() +@click.argument( + 'node', + type=types.DataParamType(sub_classes=('aiida.data:crystal17.basisset',))) @click.option( '--content', '-c', is_flag=True, help="include full basis content") -@click.argument('pk', type=int) -def show(pk, content): - """show the contents of a basis set""" - node = load_node(pk) - - if not isinstance(node, get_data_plugin('crystal17.basisset')): - click.echo("The node was not of type 'crystal17.basisset'", err=True) - else: - edict.pprint(node.metadata, depth=None, print_func=click.echo) - if content: - click.echo("---") - click.echo(node.content) +@decorators.with_dbenv() +def show(node, content): + """show the contents of a basis set node""" + edict.pprint(node.metadata, depth=None, print_func=click.echo) + if content: + click.echo("---") + click.echo(node.content) def try_grab_description(ctx, param, value): @@ -60,6 +60,7 @@ def try_grab_description(ctx, param, value): is_flag=True, help='Abort when encountering a previously uploaded Basis Set file') @options.DRY_RUN() +@decorators.with_dbenv() def uploadfamily(path, ext, name, description, stop_if_existing, dry_run): """Upload a family of CRYSTAL Basis Set files.""" @@ -88,6 +89,7 @@ def uploadfamily(path, ext, name, description, stop_if_existing, dry_run): help='Filter for families containing potentials for all given elements.') @click.option('-d', '--with-description', is_flag=True) @click.option('-p', '--list-pks', is_flag=True) +@decorators.with_dbenv() def listfamilies(element, with_description, list_pks): """List available families of CRYSTAL Basis Set files.""" diff --git a/aiida_crystal17/cmndline/symmetry.py b/aiida_crystal17/cmndline/symmetry.py index 37aaf58..170ae65 100644 --- a/aiida_crystal17/cmndline/symmetry.py +++ b/aiida_crystal17/cmndline/symmetry.py @@ -1,6 +1,7 @@ import click from jsonextended import edict from aiida.cmdline.commands.cmd_verdi import verdi +from aiida.cmdline.utils import decorators from aiida_crystal17.common import load_node, get_data_plugin @@ -13,6 +14,7 @@ def symmetry(): @click.option( '--symmetries', '-s', is_flag=True, help="show full symmetry operations") @click.argument('pk', type=int) +@decorators.with_dbenv() def show(pk, symmetries): """show the contents of a symmetryData""" node = load_node(pk) diff --git a/aiida_crystal17/common.py b/aiida_crystal17/common.py index af6c460..1dd9762 100644 --- a/aiida_crystal17/common.py +++ b/aiida_crystal17/common.py @@ -53,14 +53,8 @@ def display_json(builder, indent=2): def with_dbenv(func): def wrapper(*args, **kwargs): - try: - from aiida import load_profile - load_profile() - except ImportError: - # TODO this is deprecated and can be removed for v1.0.0b3 - from aiida import load_dbenv, is_dbenv_loaded - if not is_dbenv_loaded(): - load_dbenv() + from aiida import load_profile + load_profile() return func(*args, **kwargs) return wrapper diff --git a/aiida_crystal17/data/symmetry.py b/aiida_crystal17/data/symmetry.py index 7b0f40a..4885fed 100644 --- a/aiida_crystal17/data/symmetry.py +++ b/aiida_crystal17/data/symmetry.py @@ -9,7 +9,7 @@ from aiida.common.extendeddicts import AttributeDict from aiida.orm import Data -from aiida_crystal17.validation import validate_against_schema +from aiida_crystal17.validation import load_schema, validate_against_schema class SymmetryData(Data): @@ -21,50 +21,16 @@ class SymmetryData(Data): are stored as attributes in the database """ - _data_schema = { - "$schema": "http://json-schema.org/draft-07/schema", - "title": "structure symmetry settings", - "type": "object", - "required": [ - "hall_number", - "operations", - "basis" - ], - "additionalProperties": True, - "properties": { - "hall_number": { - "description": "Hall number defining the symmetry group", - "type": ["null", "integer"], - "minimum": 1, - "maximum": 530, - }, - "operations": { - "description": "symmetry operations, should at least include the unity operation", - "type": "array", - "minItems": 1, - "items": { - "description": "each item should be a list of [r00,r10,r20,r01,r11,r21,r02,r12,r22,t0,t1,t2]", - "type": "array", - "minItems": 12, - "maxItems": 12, - "items": { - "type": "number" - } - }, - "uniqueItems": True - }, - "basis": { - "description": "whether the symmetry operations are fractional or cartesian", - "type": "string", - "enum": ["fractional", "cartesian"] - }, - "computation": { - "description": "details of the computation", - "type": "object" - } - } - } _ops_filename = "operations.npy" + _data_schema = None + + @classproperty + def data_schema(cls): + """ return the data schema, + which is loaded from file the first time it is called""" + if cls._data_schema is None: + cls._data_schema = load_schema("symmetry.schema.json") + return copy.deepcopy(cls._data_schema) def __init__(self, **kwargs): """Stores the symmetry data for a structure @@ -79,10 +45,6 @@ def __init__(self, **kwargs): if data is not None: self.set_data(data) - @classproperty - def data_schema(cls): - return copy.deepcopy(cls._data_schema) - def _validate(self): super(SymmetryData, self)._validate() @@ -90,7 +52,7 @@ def _validate(self): if fname not in self.list_object_names(): raise SchemeError("operations not set") - validate_against_schema(self.get_dict(), self._data_schema) + validate_against_schema(self.get_dict(), self.data_schema) def set_data(self, data): """ @@ -102,7 +64,7 @@ def set_data(self, data): from aiida.common.exceptions import ModificationNotAllowed # first validate the inputs - validate_against_schema(data, self._data_schema) + validate_against_schema(data, self.data_schema) # store all but the symmetry operations as attributes backup_dict = copy.deepcopy(dict(self.attributes)) diff --git a/aiida_crystal17/data/tests/test_basis_set.py b/aiida_crystal17/data/tests/test_basis_set.py index 5c57d29..ff813d6 100644 --- a/aiida_crystal17/data/tests/test_basis_set.py +++ b/aiida_crystal17/data/tests/test_basis_set.py @@ -3,17 +3,18 @@ """ import os -from aiida_crystal17.tests import TEST_DIR +from aiida.plugins import DataFactory import pytest +from aiida_crystal17.tests import TEST_DIR + def test_create_single(db_test_app): db_test_app.get_or_create_computer() - from aiida.plugins import DataFactory - BasisSetData = DataFactory("crystal17.basisset") + basisset_data_cls = DataFactory("crystal17.basisset") - basis = BasisSetData( + basis = basisset_data_cls( filepath=os.path.join( TEST_DIR, "input_files", "sto3g", 'sto3g_Mg.basis')) @@ -42,7 +43,7 @@ def test_create_single(db_test_app): basis.store() # try retrieving a pre-existing (stored) basis - basis, created = BasisSetData.get_or_create( + basis, created = basisset_data_cls.get_or_create( filepath=os.path.join(TEST_DIR, "input_files", "sto3g", 'sto3g_Mg.basis')) assert not created @@ -50,8 +51,8 @@ def test_create_single(db_test_app): def test_create_group(db_test_app): db_test_app.get_or_create_computer() - from aiida_crystal17.data.basis_set import BasisSetData - upload_basisset_family = BasisSetData.upload_basisset_family + basisset_data_cls = DataFactory("crystal17.basisset") + upload_basisset_family = basisset_data_cls.upload_basisset_family nfiles, nuploaded = upload_basisset_family( os.path.join(TEST_DIR, "input_files", "sto3g"), "sto3g", @@ -59,14 +60,11 @@ def test_create_group(db_test_app): assert (nfiles, nuploaded) == (3, 3) - from aiida.plugins import DataFactory - BasisSetData = DataFactory("crystal17.basisset") - - group = BasisSetData.get_basis_group("sto3g") + group = basisset_data_cls.get_basis_group("sto3g") assert group.description == "group of sto3g basis sets" - groups = BasisSetData.get_basis_groups(filter_elements="O") + groups = basisset_data_cls.get_basis_groups(filter_elements="O") # print(groups) assert len(groups) == 1 @@ -88,15 +86,15 @@ def test_create_group(db_test_app): def test_bases_from_struct(db_test_app): db_test_app.get_or_create_computer() - from aiida_crystal17.data.basis_set import BasisSetData - upload_basisset_family = BasisSetData.upload_basisset_family + basisset_data_cls = DataFactory("crystal17.basisset") + upload_basisset_family = basisset_data_cls.upload_basisset_family nfiles, nuploaded = upload_basisset_family( os.path.join(TEST_DIR, "input_files", "sto3g"), "sto3g", "group of sto3g basis sets") # MgO - import ase + import ase # noqa: F401 from ase.spacegroup import crystal atoms = crystal( symbols=[12, 8], @@ -108,11 +106,10 @@ def test_bases_from_struct(db_test_app): # atoms[1].tag = 1 atoms.set_tags([1, 1, 0, 0, 0, 0, 0, 0]) - from aiida.plugins import DataFactory - StructureData = DataFactory("structure") - struct = StructureData(ase=atoms) + structure_data_cls = DataFactory("structure") + struct = structure_data_cls(ase=atoms) - bases_dict = BasisSetData.get_basissets_by_kind(struct, "sto3g") + bases_dict = basisset_data_cls.get_basissets_by_kind(struct, "sto3g") # print(bases_dict) assert set(bases_dict.keys()) == set(["Mg", "Mg1", "O"]) diff --git a/aiida_crystal17/data/tests/test_symmetry.py b/aiida_crystal17/data/tests/test_symmetry.py index 429d8c2..3cd24d2 100644 --- a/aiida_crystal17/data/tests/test_symmetry.py +++ b/aiida_crystal17/data/tests/test_symmetry.py @@ -33,11 +33,11 @@ def test_basic(db_test_app): def test_fail(db_test_app): from jsonschema import ValidationError from aiida.plugins import DataFactory - SymmetryData = DataFactory("crystal17.symmetry") + symmetry_data_cls = DataFactory("crystal17.symmetry") with pytest.raises(ValidationError): - SymmetryData(data={}) + symmetry_data_cls(data={}) - node = SymmetryData() + node = symmetry_data_cls() with pytest.raises(ValidationError): node.store() diff --git a/aiida_crystal17/graph.py b/aiida_crystal17/graph.py index 2d3b7f8..f7f84fa 100644 --- a/aiida_crystal17/graph.py +++ b/aiida_crystal17/graph.py @@ -110,9 +110,9 @@ def default_data_sublabels(node): sublabel = node.get_formula() elif class_node_type == "data.cif.CifData.": formulae = [str(f).replace(" ", "") - for f in node.get_attribute('formulae', []) if f] - sg_numbers = [str(s) for s in node.get_attribute( - 'spacegroup_numbers', []) if s] + for f in node.get_formulae() or []] + sg_numbers = [str(s) + for s in node.get_spacegroup_numbers() or []] sublabel_lines = [] if formulae: sublabel_lines.append(", ".join(formulae)) @@ -524,7 +524,7 @@ def recurse_descendants(self, self.add_outgoing(node, link_types=link_types, annotate_links=annotate_links, return_pks=False)) if include_calculation_inputs and isinstance(node, - BaseFactory("aiida.node", "process.calculation.calcjob")): + BaseFactory("aiida.node", "process.calculation")): self.add_incoming(node, link_types=link_types, annotate_links=annotate_links) @@ -572,7 +572,7 @@ def recurse_ancestors(self, self.add_incoming(node, link_types=link_types, annotate_links=annotate_links, return_pks=False)) if include_calculation_outputs and isinstance(node, - BaseFactory("aiida.node", "process.calculation.calcjob")): + BaseFactory("aiida.node", "process.calculation")): self.add_outgoing(node, link_types=link_types, annotate_links=annotate_links) @@ -623,7 +623,7 @@ def add_origin_to_target(self, { 'cls': target_cls, 'filters': target_filters, - 'descendant_of': 'origin', + 'with_ancestors': 'origin', 'tag': "target", 'project': "*" }] diff --git a/aiida_crystal17/gulp/__init__.py b/aiida_crystal17/gulp/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/gulp/calculations/__init__.py b/aiida_crystal17/gulp/calculations/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/gulp/calculations/gulp_abstract.py b/aiida_crystal17/gulp/calculations/gulp_abstract.py new file mode 100644 index 0000000..e946bce --- /dev/null +++ b/aiida_crystal17/gulp/calculations/gulp_abstract.py @@ -0,0 +1,124 @@ +""" +Plugin to run GULP +""" +import os +import six + +from aiida.common.datastructures import (CalcInfo, CodeInfo) +from aiida.engine import CalcJob +from aiida.plugins import DataFactory + + +class GulpAbstractCalculation(CalcJob): + """ + AiiDA calculation plugin to run the gulp executable, + Subclasses must at least implement the + ``get_input_creation_cls`` and ``get_retrieve_list`` methods, + and specify a default ``metadata.options.parser_name`` in the spec + """ + link_output_results = 'results' + link_output_structure = 'structure' + + def get_input_creation(self): + """ should return a class with a ``create_content`` method""" + raise NotImplementedError + + def get_retrieve_list(self): + """ should return the files to be retrieved """ + return [ + self.metadata.options.output_main_file_name + ] + + @classmethod + def define(cls, spec): + + super(GulpAbstractCalculation, cls).define(spec) + + spec.input('metadata.options.input_file_name', + valid_type=six.string_types, default='main.gin') + spec.input('metadata.options.output_main_file_name', + valid_type=six.string_types, default='main.gout') + + spec.input( + 'structure', valid_type=DataFactory('structure'), + required=True, + help=('atomic structure used to create the ' + 'geometry section of .gin file content.')) + spec.input( + 'potential', valid_type=DataFactory('dict'), + required=True, + help=('parameters to create the ' + 'potential section of the .gin file content.')) + spec.input( + 'parameters', valid_type=DataFactory('dict'), + required=False, + help=('additional input parameters ' + 'to create the .gin file content.')) + + # TODO review aiidateam/aiida_core#2997, when closed, for exit code formalization + + # Unrecoverable errors: resources like the retrieved folder or its expected contents are missing + spec.exit_code( + 200, 'ERROR_NO_RETRIEVED_FOLDER', + message='The retrieved folder data node could not be accessed.') + spec.exit_code( + 210, 'ERROR_OUTPUT_FILE_MISSING', + message='the main output file was not found') + + # Unrecoverable errors: required retrieved files could not be read, parsed or are otherwise incomplete + spec.exit_code( + 300, 'ERROR_OUTPUT_PARSING', + message=('An error was flagged trying to parse the ' + 'main gulp output file')) + + # Significant errors but calculation can be used to restart + spec.exit_code( + 400, 'ERROR_GULP_RUN', + message='The main gulp output file flagged an error') + + spec.output(cls.link_output_results, + valid_type=DataFactory('dict'), + required=True, + help='the data extracted from the main output file') + + def prepare_for_submission(self, tempfolder): + """ + This is the routine to be called when you want to create + the input files and related stuff with a plugin. + + :param tempfolder: an aiida.common.folders.Folder subclass + where the plugin should put all its files. + """ + input_creation = self.get_input_creation() + input_creation.create_content( + self.inputs.structure, + self.inputs.potential, + self.inputs.get("parameters", None), + self.inputs.get("symmetry", None) + ) + content = input_creation.get_content() + if not isinstance(content, six.text_type): + content = six.u(content) + with tempfolder.open(self.metadata.options.input_file_name, 'w') as f: + f.write(content) + + # Prepare CodeInfo object for aiida, + # describes how a code has to be executed + code = self.inputs.code + codeinfo = CodeInfo() + codeinfo.code_uuid = code.uuid + codeinfo.cmdline_params = [ + os.path.splitext(self.metadata.options.input_file_name)[0] + ] + codeinfo.withmpi = self.metadata.options.withmpi + + # Prepare CalcInfo object for aiida + calcinfo = CalcInfo() + calcinfo.uuid = self.uuid + calcinfo.codes_info = [codeinfo] + calcinfo.local_copy_list = [] + calcinfo.remote_copy_list = [] + calcinfo.retrieve_list = self.get_retrieve_list() + calcinfo.retrieve_temporary_list = [] + + return calcinfo diff --git a/aiida_crystal17/gulp/calculations/gulp_optimize.py b/aiida_crystal17/gulp/calculations/gulp_optimize.py new file mode 100644 index 0000000..46a13e9 --- /dev/null +++ b/aiida_crystal17/gulp/calculations/gulp_optimize.py @@ -0,0 +1,52 @@ +import six +from aiida.plugins import DataFactory +from aiida_crystal17.gulp.calculations.gulp_abstract import GulpAbstractCalculation +from aiida_crystal17.gulp.parsers.write_input import InputCreationOpt + + +class GulpOptCalculation(GulpAbstractCalculation): + """ + AiiDA calculation plugin to run the gulp executable, + for single point energy calculations + """ + def get_input_creation(self): + return InputCreationOpt( + outputs={"cif": self.metadata.options.out_cif_file_name} + ) + + def get_retrieve_list(self): + """ should return the files to be retrieved """ + return [ + self.metadata.options.output_main_file_name, + self.metadata.options.out_cif_file_name + ] + + @classmethod + def define(cls, spec): + + super(GulpOptCalculation, cls).define(spec) + + spec.input('metadata.options.parser_name', + valid_type=six.string_types, default='gulp.optimize') + + spec.input('metadata.options.out_cif_file_name', + valid_type=six.string_types, default='output.cif', + help="name of the cif file to output with final geometry") + # spec.input('metadata.options.out_str_file_name', + # valid_type=six.string_types, default='output.str', + # help="name of the str file (i.e. a CRYSTAL98 .gui file)") + + spec.input( + 'symmetry', valid_type=DataFactory('dict'), + required=False, + help=('parameters to create the symmetry section of the ' + '.gin file content (for constrained optimisation).')) + + spec.exit_code( + 150, 'ERROR_CIF_FILE_MISSING', + message='the output cif file was not found') + + spec.output(cls.link_output_structure, + valid_type=DataFactory('structure'), + required=True, + help='the optimized structure output from the calculation') diff --git a/aiida_crystal17/gulp/calculations/gulp_single.py b/aiida_crystal17/gulp/calculations/gulp_single.py new file mode 100644 index 0000000..ca8c529 --- /dev/null +++ b/aiida_crystal17/gulp/calculations/gulp_single.py @@ -0,0 +1,21 @@ +import six +from aiida_crystal17.gulp.calculations.gulp_abstract import GulpAbstractCalculation +from aiida_crystal17.gulp.parsers.write_input import InputCreationSingle + + +class GulpSingleCalculation(GulpAbstractCalculation): + """ + AiiDA calculation plugin to run the gulp executable, + for single point energy calculations + """ + + def get_input_creation(self): + return InputCreationSingle() + + @classmethod + def define(cls, spec): + + super(GulpSingleCalculation, cls).define(spec) + + spec.input('metadata.options.parser_name', + valid_type=six.string_types, default='gulp.single') diff --git a/aiida_crystal17/gulp/calculations/tests/__init__.py b/aiida_crystal17/gulp/calculations/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py b/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py new file mode 100644 index 0000000..1c7fbba --- /dev/null +++ b/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py @@ -0,0 +1,159 @@ +import os # noqa: F401 +from jsonextended import edict +from aiida_crystal17 import __version__ +from aiida_crystal17.tests.utils import AiidaTestApp # noqa: F401 +from aiida_crystal17.tests import TEST_DIR # noqa: F401 +from aiida_crystal17.gulp.parsers.write_input import ( # noqa: F401 + InputCreationSingle, InputCreationOpt) +from aiida_crystal17.symmetry import convert_structure + + +def write_input_file(icreate, file_like, structure, potential, + parameters=None, symmetry=None): + icreate.create_content(structure, potential, parameters, symmetry) + icreate.write_content(file_like) + return icreate.get_content_hash() + + +def get_pyrite_structure(): + structure_data = { + "lattice": [[5.38, 0.000000, 0.000000], + [0.000000, 5.38, 0.000000], + [0.000000, 0.000000, 5.38]], + "fcoords": [[0.0, 0.0, 0.0], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5], + [0.5, 0.5, 0.0], [0.338, 0.338, 0.338], + [0.662, 0.662, 0.662], [0.162, 0.662, 0.838], + [0.838, 0.338, 0.162], [0.662, 0.838, 0.162], + [0.338, 0.162, 0.838], [0.838, 0.162, 0.662], + [0.162, 0.838, 0.338]], + "symbols": ['Fe'] * 4 + ['S'] * 8, + "pbc": [True, True, True] + } + return convert_structure(structure_data, "aiida") + + +def get_pyrite_potential_lj(): + return { + "pair_style": "lj", + "data": { + "atoms": { + "Fe": { + "Fe": { + "A": 1.0, + "B": 1.0, + "rmax": 12.0 + }, + "S": { + "A": 1.0, + "B": 1.0, + "rmax": 12.0 + } + }, + "S": { + "S": { + "A": 1.0, + "B": 1.0, + "rmax": 12.0 + } + } + } + } + } + + +def test_run_single_lj(db_test_app): + # type: (AiidaTestApp) -> None + from aiida.engine import run_get_node + + structure = get_pyrite_structure() + potential = db_test_app.get_data_node("dict", + dict=get_pyrite_potential_lj()) + + # file_hash = write_input_file( + # InputCreationSingle(), + # os.path.join(TEST_DIR, "gulp_input_files", "single_lj_pyrite.gin"), + # structure, potential) + # raise ValueError(file_hash) + + code = db_test_app.get_or_create_code('gulp.single') + builder = code.get_builder() + builder._update({"metadata": { + "options": { + "withmpi": False, + "resources": { + "num_machines": 1, + "num_mpiprocs_per_machine": 1, + }, + "max_wallclock_seconds": 30 + } + }}) + builder.structure = structure + builder.potential = potential + + calc_node = run_get_node(builder).node + + db_test_app.check_calculation(calc_node, ["results"]) + + expected = {'energy': -0.32809466, + 'energy_units': 'eV', + 'errors': [], + 'parser_class': 'GulpSingleParser', + 'parser_errors': [], + 'parser_version': __version__, + 'parser_warnings': [], + 'warnings': []} + assert edict.diff( + calc_node.outputs.results.get_dict(), expected, np_allclose=True) == {} + + +def test_run_optimize_lj(db_test_app): + # type: (AiidaTestApp) -> None + from aiida.engine import run_get_node + + structure = get_pyrite_structure() + potential = db_test_app.get_data_node("dict", + dict=get_pyrite_potential_lj()) + parameters = db_test_app.get_data_node( + "dict", dict={ + "minimize": {"style": "cg", "max_iterations": 100}, + "relax": {"type": "conp"}}) + + # file_hash = write_input_file( + # InputCreationOpt({"cif": "output.cif"}), + # os.path.join(TEST_DIR, "gulp_input_files", "optimize_lj_pyrite.gin"), + # structure, potential, parameters=parameters) + # raise ValueError(file_hash) + + code = db_test_app.get_or_create_code('gulp.optimize') + builder = code.get_builder() + builder._update({"metadata": { + "options": { + "withmpi": False, + "resources": { + "num_machines": 1, + "num_mpiprocs_per_machine": 1, + }, + "max_wallclock_seconds": 30 + } + }}) + builder.structure = structure + builder.potential = potential + builder.parameters = parameters + + calc_node = run_get_node(builder).node + + db_test_app.check_calculation(calc_node, ["results", "structure"]) + + expected = { + 'energy_initial': -0.32809466, + 'optimised': True, + 'energy': -17.47113113, + 'energy_units': 'eV', + 'errors': [], + 'parser_class': 'GulpOptParser', + 'parser_errors': [], + 'parser_version': __version__, + 'parser_warnings': [], + 'warnings': []} + assert edict.diff( + calc_node.outputs.results.get_dict(), expected, np_allclose=True) == {} diff --git a/aiida_crystal17/gulp/cmndline/__init__.py b/aiida_crystal17/gulp/cmndline/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/gulp/cmndline/potentials.py b/aiida_crystal17/gulp/cmndline/potentials.py new file mode 100644 index 0000000..700edcf --- /dev/null +++ b/aiida_crystal17/gulp/cmndline/potentials.py @@ -0,0 +1,53 @@ +import click +from jsonextended import edict +from aiida.cmdline.commands.cmd_verdi import verdi +from aiida.cmdline.utils import echo +from aiida.common import EntryPointError +from aiida.plugins.entry_point import get_entry_point_names, load_entry_point + + +@verdi.group('gulp.potentials') +def potentials(): + """interface for working with GULP potentials""" + + +@potentials.command('list') +@click.argument('entry_point', type=click.STRING, required=False) +@click.option('-d', '--depth', 'schema_depth', default=2, + help="nested depth with which to print data schema") +def potential_list(entry_point, schema_depth): + """Display a list of all available plugins""" + entry_point_group = "gulp.potentials" + if entry_point: + try: + plugin = load_entry_point(entry_point_group, entry_point) + except EntryPointError as exception: + echo.echo_critical(str(exception)) + else: + try: + echo.echo(str(plugin.get_description()), bold=True) + except (AttributeError, TypeError): + echo.echo_error( + 'No description available for {}'.format(entry_point)) + try: + schema = plugin.get_schema() + echo.echo("Data Schema:") + edict.pprint(schema, depth=schema_depth, print_func=echo.echo, + keycolor="blue") + except (AttributeError, TypeError): + echo.echo_error( + 'No validation schema available for {}'.format(entry_point)) + else: + entry_points = get_entry_point_names(entry_point_group) + if entry_points: + echo.echo('Registered entry points for {}:'.format( + entry_point_group)) + for registered_entry_point in entry_points: + echo.echo('* {}'.format(registered_entry_point)) + + echo.echo('') + echo.echo_info( + 'Pass the entry point as an argument to display detailed information') + else: + echo.echo_error( + 'No plugins found for group {}'.format(entry_point_group)) diff --git a/aiida_crystal17/gulp/cmndline/test_potential.py b/aiida_crystal17/gulp/cmndline/test_potential.py new file mode 100644 index 0000000..e0d7559 --- /dev/null +++ b/aiida_crystal17/gulp/cmndline/test_potential.py @@ -0,0 +1,9 @@ +from click.testing import CliRunner +from aiida_crystal17.gulp.cmndline.potentials import potentials + + +def test_list_potentials(): + runner = CliRunner() + result = runner.invoke(potentials, ['list']) + assert result.exit_code == 0 + assert "lj" in str(result.output) diff --git a/aiida_crystal17/gulp/parsers/__init__.py b/aiida_crystal17/gulp/parsers/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/gulp/parsers/parse_main.py b/aiida_crystal17/gulp/parsers/parse_main.py new file mode 100644 index 0000000..51cb854 --- /dev/null +++ b/aiida_crystal17/gulp/parsers/parse_main.py @@ -0,0 +1,103 @@ +""" +A parser to read output from a standard CRYSTAL17 run +""" +from aiida.common import exceptions +from aiida.parsers.parser import Parser +from aiida.plugins import DataFactory + +from aiida_crystal17.gulp.parsers.parse_output import parse_output + + +class GulpSingleParser(Parser): + """ + Parser class for parsing output of a GULP single point energy calculation + """ + def parse(self, **kwargs): + """ + Parse outputs, store results in database. + """ + try: + output_folder = self.retrieved + except exceptions.NotExistent: + return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER + + mainout_file = self.node.get_option("output_main_file_name") + if mainout_file not in output_folder.list_object_names(): + return self.exit_codes.ERROR_OUTPUT_FILE_MISSING + + # parse the main output file and add nodes + self.logger.info("parsing main out file") + with output_folder.open(mainout_file) as handle: + parser_result = parse_output( + handle, parser_class=self.__class__.__name__, final=False) + + errors = parser_result.nodes.results.get_attribute("errors") + parser_errors = parser_result.nodes.results.get_attribute( + "parser_errors") + if parser_errors: + self.logger.warning( + "the parser raised the following errors:\n{}".format( + "\n\t".join(parser_errors))) + if errors: + self.logger.warning( + "the calculation raised the following errors:\n{}".format( + "\n\t".join(errors))) + + self.out('results', parser_result.nodes.results) + + return parser_result.exit_code + + +class GulpOptParser(Parser): + """ + Parser class for parsing output of a GULP single point energy calculation + """ + def parse(self, **kwargs): + """ + Parse outputs, store results in database. + """ + try: + output_folder = self.retrieved + except exceptions.NotExistent: + return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER + + mainout_file = self.node.get_option("output_main_file_name") + if mainout_file not in output_folder.list_object_names(): + return self.exit_codes.ERROR_OUTPUT_FILE_MISSING + + # parse the main output file and add nodes + self.logger.info("parsing main out file") + with output_folder.open(mainout_file) as handle: + parser_result = parse_output( + handle, parser_class=self.__class__.__name__, final=True) + + errors = parser_result.nodes.results.get_attribute("errors") + parser_errors = parser_result.nodes.results.get_attribute( + "parser_errors") + if parser_errors: + self.logger.warning( + "the parser raised the following errors:\n{}".format( + "\n\t".join(parser_errors))) + if errors: + self.logger.warning( + "the calculation raised the following errors:\n{}".format( + "\n\t".join(errors))) + + self.out('results', parser_result.nodes.results) + + # we only attempt to retrieve the cif file + # if the main file is parsed successfully + if parser_result.exit_code.status != 0: + return parser_result.exit_code + + cif_file = self.node.get_option("out_cif_file_name") + if cif_file not in output_folder.list_object_names(): + return self.exit_codes.ERROR_CIF_FILE_MISSING + + # NOTE files are read as binary, by default, since aiida-core v1.0.0b3 + with output_folder.open(cif_file, mode="rb") as handle: + cif = DataFactory('cif')(file=handle) + + self.out('structure', cif.get_structure(converter="ase")) + + return parser_result.exit_code diff --git a/aiida_crystal17/gulp/parsers/parse_output.py b/aiida_crystal17/gulp/parsers/parse_output.py new file mode 100644 index 0000000..a672da2 --- /dev/null +++ b/aiida_crystal17/gulp/parsers/parse_output.py @@ -0,0 +1,266 @@ +""" +parse the main.gout file of a GULP run and create the required output nodes +""" +from collections import Mapping + +from aiida.plugins import DataFactory +from aiida.engine import ExitCode + +from aiida_crystal17 import __version__ +from aiida_crystal17.gulp.calculations.gulp_abstract import GulpAbstractCalculation + + +class OutputNodes(Mapping): + """ + a mapping of output nodes, with attribute access + """ + def __init__(self): + self._dict = { + "results": None, + "structure": None + } + + def _get_results(self): + return self._dict["results"] + + def _set_results(self, value): + assert isinstance(value, DataFactory('dict')) + self._dict["results"] = value + + results = property(_get_results, _set_results) + + def _get_structure(self): + return self._dict["structure"] + + def _set_structure(self, value): + assert isinstance(value, DataFactory('structure')) + self._dict["structure"] = value + + structure = property(_get_structure, _set_structure) + + def __getitem__(self, value): + out = self._dict[value] + if out is None: + raise KeyError(value) + return out + + def __iter__(self): + for key, val in self._dict.items(): + if val is not None: + yield key + + def __len__(self): + len([k for k, v in self._dict.items() if v is not None]) + + +class ParserResult(object): + def __init__(self): + self.exit_code = ExitCode() # initialises as (0, None) + self.nodes = OutputNodes() + + +# pylint: disable=too-many-locals,too-many-statements +def parse_output(file_handle, parser_class, exit_codes=None, final=False): + """ parse the main output file and create the required output nodes + + :param file_handle: handle to main output file + :param parser_class: a string denoting the parser class + :param exit_codes: allowed exit codes + (defaults to ``GulpAbstractCalculation.exit_codes``) + :param final: whether to expect a 'final' key in the results_data + + :return parse_result + + """ + parser_result = ParserResult() + if exit_codes is None: + exit_codes = GulpAbstractCalculation.exit_codes + + results_data = { + 'parser_version': __version__, + 'parser_class': str(parser_class), + 'parser_errors': [], + 'parser_warnings': [], + "warnings": [], + "errors": [] + } + + try: + _parse_main_output(file_handle.read(), results_data) + except KeyError as err: + parser_result.exit_code = exit_codes.ERROR_OUTPUT_PARSING + results_data['parser_errors'].append("{}".format(err)) + return parser_result + + if results_data['errors']: + parser_result.exit_code = exit_codes.ERROR_GULP_RUN + + idata = None + fdata = None + if "initial" in results_data: + idata = results_data.pop('initial') + else: + results_data['parser_errors'].append("expected 'initial' data") + parser_result.exit_code = exit_codes.ERROR_OUTPUT_PARSING + if 'final' in results_data: + fdata = results_data.pop('final') + elif final: + results_data['parser_errors'].append("expected 'final' data") + parser_result.exit_code = exit_codes.ERROR_OUTPUT_PARSING + + if final: + if idata: + results_data['energy_initial'] = idata['lattice_energy']['primitive'] + if fdata: + results_data['energy'] = fdata['lattice_energy']['primitive'] + elif idata: + results_data['energy'] = idata['lattice_energy']['primitive'] + + parser_result.nodes.results = DataFactory("dict")(dict=results_data) + + return parser_result + + +def _parse_main_output(outstr, data): + + data["energy_units"] = "eV" + + lines = outstr.splitlines() + + while lines: + line, fields = _new_line(lines) + + # if ' '.join(fields[:4]) == 'Total number atoms/shells =': + # data['natoms'] = int(fields[4]) + # elif ' '.join(fields[:2]) == 'Formula =': + # data['formula'] = fields[2] + + if line.startswith('!! ERROR'): + data["errors"].append(line) + return data + + if line.startswith('!! WARNING'): + data["warnings"].append(line) + + if ' '.join(fields[:4]) == '**** Optimisation achieved ****': + data['optimised'] = True + elif "No variables to optimise - single point performed" in line: + data['optimised'] = True + data['warnings'].append( + "No variables to optimise - single point performed") + elif ' '.join( + fields[:4]) == '**** Too many failed' and len(fields) > 5: + if fields[6] == 'optimise': + data['optimised'] = False + data['errors'].append(line) + elif ' '.join(fields[:2]) == '**** Maximum' and len(fields) > 7: + if ' '.join(fields[4:5] + [fields[8]]) == 'function calls reached': + data['optimised'] = False + data['errors'].append(line) + + elif ' '.join(fields[:4]) == 'Total lattice energy =': + _extract_lattice_energy_prim_only(data, fields) + + elif ' '.join(fields[:4]) == 'Total lattice energy :': + _extract_lattice_energy(data, lines) + + elif ' '.join(fields[:4]) == 'ReaxFF : Energy contributions:': + _extract_energy_contribs(data, lines) + + # TODO Total CPU time, num_opt_steps, charges (reaxff only) + + +def _extract_lattice_energy_prim_only(data, fields): + """extract energy when there is only a primitive cell""" + units = ' '.join(fields[5:]) + if units == 'eV': + + energy = float(fields[4]) + + etype = 'initial' + if 'initial' in data: + if 'lattice_energy' in data['initial']: + if 'final' not in data: + data['final'] = {} + etype = 'final' + else: + data['initial'] = {} + data[etype]['lattice_energy'] = {} + data[etype]['lattice_energy']['primitive'] = energy + + +def _extract_lattice_energy(data, lines): + """extract energy when there is a primitive and conventional cell""" + etype = 'initial' + if 'initial' in data: + if 'lattice_energy' in data['initial']: + if 'final' not in etype: + data['final'] = {} + etype = 'final' + else: + data['initial'] = {} + + data[etype]['lattice_energy'] = {} + + line, fields = _new_line(lines) + has_primitive = _assert_true( + data, fields[0] == 'Primitive', "expecting primitive energy", line) + has_energy_ev = _assert_true( + data, fields[5] == 'eV', "expecting energy in eV", line) + if (has_primitive and has_energy_ev): + data[etype]['lattice_energy']['primitive'] = float(fields[4]) + + line, fields = _new_line(lines) + has_non_primitive = _assert_true( + data, fields[0] == 'Non-primitive', + "expecting non-primitive energy", line) + has_energy_ev = _assert_true( + data, fields[5] == 'eV', "expecting energy in eV", line) + if has_non_primitive and has_energy_ev: + data[etype]['lattice_energy']['conventional'] = float(fields[4]) + + +def _extract_energy_contribs(data, lines): + data['energy_contributions'] = {} + line, fields = _new_line(lines, 2) + while "=" in line and "E" in line: + name = _reaxff_ename_map[fields[0][2:-1]] + if _assert_true(data, fields[3] == 'eV', "expecting energy in eV", + line): + data['energy_contributions'][name] = float(fields[2]) + line, fields = _new_line(lines) + + +def _new_line(lines, num_lines=1): + line = '' + fields = [] + for _ in range(num_lines): + line = lines.pop(0).strip() + fields = line.split() + return line, fields + + +def _assert_true(data, condition, msg, line): + if not condition: + data["errors"].append("Parsing Error: {} for line: {}".format( + msg, line)) + return False + return True + + +_reaxff_ename_map = { + 'bond': 'Bond', + 'bpen': 'Double-Bond Valence Angle Penalty', + 'lonepair': 'Lone-Pair', + 'over': 'Coordination (over)', + 'under': 'Coordination (under)', + 'val': 'Valence Angle', + 'pen': 'Double-Bond Valence Angle Penalty', + 'coa': 'Valence Angle Conjugation', + 'tors': 'Torsion', + 'conj': 'Conjugation', + 'hb': 'Hydrogen Bond', + 'vdw': 'van der Waals', + 'coulomb': 'Coulomb', + 'self': 'Charge Equilibration' +} diff --git a/aiida_crystal17/gulp/parsers/tests/__init__.py b/aiida_crystal17/gulp/parsers/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/gulp/parsers/tests/test_parse_main.py b/aiida_crystal17/gulp/parsers/tests/test_parse_main.py new file mode 100644 index 0000000..1f52854 --- /dev/null +++ b/aiida_crystal17/gulp/parsers/tests/test_parse_main.py @@ -0,0 +1,78 @@ +import os +from aiida_crystal17.gulp.parsers.parse_main import (GulpSingleParser, + GulpOptParser) +from aiida_crystal17.tests import TEST_DIR +from aiida_crystal17.tests.utils import AiidaTestApp # noqa: F401 + + +def test_single_no_file(db_test_app): + # type: (AiidaTestApp) -> None + from aiida.orm import FolderData + retrieved = FolderData() + parser = GulpSingleParser + calc_cls = db_test_app.get_calc_cls('gulp.single') + node = db_test_app.generate_calcjob_node('gulp.single', retrieved) + results, calcfunction = parser.parse_from_node(node) + assert calcfunction.is_finished + assert not calcfunction.is_finished_ok + assert calcfunction.exit_status == calc_cls.exit_codes.ERROR_OUTPUT_FILE_MISSING.status + + +def test_single(db_test_app): + # type: (AiidaTestApp) -> None + from aiida.orm import FolderData + retrieved = FolderData() + path = os.path.join(TEST_DIR, 'gulp_output_files', 'opt_reaxff_pyrite.gout') + retrieved.put_object_from_file(path, "main.gout") + parser = GulpSingleParser + node = db_test_app.generate_calcjob_node('gulp.single', retrieved) + results, calcfunction = parser.parse_from_node(node) + assert calcfunction.is_finished_ok + assert "results" in results + + +def test_optimize_no_file(db_test_app): + # type: (AiidaTestApp) -> None + from aiida.orm import FolderData + retrieved = FolderData() + parser = GulpOptParser + calc_cls = db_test_app.get_calc_cls('gulp.optimize') + node = db_test_app.generate_calcjob_node('gulp.optimize', retrieved) + results, calcfunction = parser.parse_from_node(node) + assert calcfunction.is_finished + assert not calcfunction.is_finished_ok + assert calcfunction.exit_status == calc_cls.exit_codes.ERROR_OUTPUT_FILE_MISSING.status + + +def test_optimize_no_cif(db_test_app): + # type: (AiidaTestApp) -> None + from aiida.orm import FolderData + retrieved = FolderData() + path = os.path.join(TEST_DIR, 'gulp_output_files', 'opt_reaxff_pyrite.gout') + calc_cls = db_test_app.get_calc_cls('gulp.optimize') + retrieved.put_object_from_file(path, "main.gout") + parser = GulpOptParser + node = db_test_app.generate_calcjob_node('gulp.optimize', retrieved) + results, calcfunction = parser.parse_from_node(node) + assert calcfunction.is_finished + assert not calcfunction.is_finished_ok + assert calcfunction.exit_status == calc_cls.exit_codes.ERROR_CIF_FILE_MISSING.status + + +def test_optimize(db_test_app): + # type: (AiidaTestApp) -> None + from aiida.orm import FolderData + retrieved = FolderData() + path = os.path.join(TEST_DIR, 'gulp_output_files', 'opt_reaxff_pyrite.gout') + retrieved.put_object_from_file(path, "main.gout") + path = os.path.join(TEST_DIR, 'gulp_output_files', 'opt_reaxff_pyrite.cif') + retrieved.put_object_from_file(path, "output.cif") + parser = GulpOptParser + node = db_test_app.generate_calcjob_node('gulp.optimize', retrieved) + results, calcfunction = parser.parse_from_node(node) + if not calcfunction.is_finished_ok: + raise AssertionError(calcfunction.attributes) + assert "results" in results + assert "structure" in results + +# TODO reaxff tests diff --git a/aiida_crystal17/gulp/parsers/tests/test_parse_output.py b/aiida_crystal17/gulp/parsers/tests/test_parse_output.py new file mode 100644 index 0000000..17c3ffb --- /dev/null +++ b/aiida_crystal17/gulp/parsers/tests/test_parse_output.py @@ -0,0 +1,68 @@ +import os +from jsonextended import edict + +from aiida_crystal17 import __version__ +from aiida_crystal17.gulp.parsers.parse_output import parse_output +from aiida_crystal17.tests import TEST_DIR +from aiida_crystal17.tests.utils import AiidaTestApp # noqa: F401 + + +def test_parse_failed(db_test_app): + # type: (AiidaTestApp) -> None + path = os.path.join(TEST_DIR, 'gulp_output_files', 'empty_error.gout') + with open(path) as handle: + parse_result = parse_output(handle, "test_class") + + assert parse_result.exit_code.status != 0 + + expected = { + 'parser_errors': ["expected 'initial' data"], + 'parser_warnings': [], + 'parser_version': __version__, + 'errors': ['!! ERROR : input file is empty'], + 'warnings': [], + 'energy_units': 'eV', + 'parser_class': 'test_class' + } + + assert parse_result.nodes.results.get_dict() == expected + + +def test_parse_opt_reaxff_pyrite(db_test_app): + # type: (AiidaTestApp) -> None + path = os.path.join(TEST_DIR, 'gulp_output_files', 'opt_reaxff_pyrite.gout') + with open(path) as handle: + parse_result = parse_output(handle, "test_class", final=True) + + assert parse_result.exit_code.status == 0 + + expected = { + 'parser_errors': [], + 'parser_warnings': [], + 'parser_version': __version__, + 'errors': [], + 'warnings': [], + 'energy_contributions': { + 'Double-Bond Valence Angle Penalty': 0.0, + 'Charge Equilibration': -0.35733251, + 'Coulomb': -2.95800482, + 'Coordination (over)': 12.16296392, + 'Conjugation': 0.0, + 'Valence Angle': 13.80015008, + 'Hydrogen Bond': 0.0, + 'Valence Angle Conjugation': 0.0, + 'Coordination (under)': 0.0, + 'Torsion': 0.19158951, + 'Lone-Pair': 1.21399426, + 'van der Waals': 5.95617879, + 'Bond': -77.39551881 + }, + 'optimised': True, + 'energy': -47.38597959, + 'energy_units': 'eV', + 'energy_initial': -42.20546311, + 'parser_class': 'test_class' + } + + assert edict.diff( + parse_result.nodes.results.get_dict(), expected, np_allclose=True) == {} diff --git a/aiida_crystal17/gulp/parsers/tests/test_write_input.py b/aiida_crystal17/gulp/parsers/tests/test_write_input.py new file mode 100644 index 0000000..8c278b4 --- /dev/null +++ b/aiida_crystal17/gulp/parsers/tests/test_write_input.py @@ -0,0 +1,245 @@ +from aiida_crystal17.gulp.parsers.write_input import ( + InputCreationBase, InputCreationSingle, InputCreationOpt) + + +def test_initialisation(): + InputCreationBase() + InputCreationSingle() + InputCreationOpt() + + +def test_create_potential_lines(): + icreate = InputCreationBase() + lines = icreate.create_potential_lines("lj", { + "atoms": { + "H": { + "He": { + "A": 1.0, + "B": 2.0, + "rmax": 12.0 + } + } + } + }) + + expected = [ + "lennard 12 6", + "H He 1.0 2.0 12.0" + ] + assert lines == expected + + +def test_create_geometry_basic(): + icreate = InputCreationBase() + structure_data = { + "lattice": [[1, 0, 0], [0, 1, 0], [0, 0, 1]], + "ccoords": [[0, 0, 0], [0.5, 0.5, 0.5]], + "atomic_numbers": [1, 2], + "pbc": [True, True, True] + } + lines = icreate.create_geometry_lines(structure_data) + expected = [ + "name main-geometry", + "vectors", + "1.000000 0.000000 0.000000", + "0.000000 1.000000 0.000000", + "0.000000 0.000000 1.000000", + "cartesian", + "H core 0.000000 0.000000 0.000000", + "He core 0.500000 0.500000 0.500000" + ] + assert lines == expected + + +def test_create_geometry_with_symm(): + icreate = InputCreationBase() + structure_data = { + "lattice": [[1, 0, 0], [0, 1, 0], [0, 0, 1]], + "ccoords": [[0, 0, 0], [0.5, 0.5, 0.5]], + "atomic_numbers": [1, 2], + "pbc": [True, True, True] + } + symmetry_data = { + "hall_number": None, + "basis": "fractional", + "operations": [ + [1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], + [1, 1, 0, 0, 1, 1, 0, 0, 1, 0, 0, 0] + ] + } + lines = icreate.create_geometry_lines(structure_data, symmetry_data) + expected = [ + "name main-geometry", + "vectors", + "1.000000 0.000000 0.000000", + "0.000000 1.000000 0.000000", + "0.000000 0.000000 1.000000", + "cartesian", + "H core 0.000000 0.000000 0.000000", + "He core 0.500000 0.500000 0.500000", + "symmetry_operator", + " 1.00000 0.00000 0.00000 0.00000", + " 1.00000 1.00000 0.00000 0.00000", + " 0.00000 1.00000 1.00000 0.00000" + ] + assert lines == expected + + +def test_create_content_basic(): + icreate = InputCreationBase(outputs={"cif": "output.cif"}) + structure_data = { + "lattice": [[1, 0, 0], [0, 1, 0], [0, 0, 1]], + "ccoords": [[0, 0, 0], [0.5, 0.5, 0.5]], + "atomic_numbers": [1, 2], + "pbc": [True, True, True] + } + potential_data = { + "pair_style": "lj", + "data": { + "atoms": { + "H": { + "He": { + "A": 1.0, + "B": 2.0, + "rmax": 12.0 + } + } + } + } + } + symmetry_data = { + "hall_number": None, + "basis": "fractional", + "operations": [ + [1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], + [1, 1, 0, 0, 1, 1, 0, 0, 1, 0, 0, 0] + ] + } + lines = icreate.create_content( + structure_data, potential_data, + symmetry=symmetry_data, parameters={"title": "My Title"}) + expected = [ + "verb", + "", + "title", + "My Title", + "end", + "", + "# Geometry", + "name main-geometry", + "vectors", + "1.000000 0.000000 0.000000", + "0.000000 1.000000 0.000000", + "0.000000 0.000000 1.000000", + "cartesian", + "H core 0.000000 0.000000 0.000000", + "He core 0.500000 0.500000 0.500000", + "symmetry_operator", + " 1.00000 0.00000 0.00000 0.00000", + " 1.00000 1.00000 0.00000 0.00000", + " 0.00000 1.00000 1.00000 0.00000", + "", + "# Force Field", + "lennard 12 6", + "H He 1.0 2.0 12.0", + "", + "# External Outputs", + "output cif output.cif", + "" + ] + assert lines == expected + + +def test_create_content_single(): + icreate = InputCreationSingle() + structure_data = { + "lattice": [[1, 0, 0], [0, 1, 0], [0, 0, 1]], + "ccoords": [[0, 0, 0], [0.5, 0.5, 0.5]], + "atomic_numbers": [1, 2], + "pbc": [True, True, True] + } + potential_data = { + "pair_style": "lj", + "data": { + "atoms": { + "H": { + "He": { + "A": 1.0, + "B": 2.0, + "rmax": 12.0 + } + } + } + } + } + lines = icreate.create_content(structure_data, potential_data) + expected = [ + "verb", + "", + "# Geometry", + "name main-geometry", + "vectors", + "1.000000 0.000000 0.000000", + "0.000000 1.000000 0.000000", + "0.000000 0.000000 1.000000", + "cartesian", + "H core 0.000000 0.000000 0.000000", + "He core 0.500000 0.500000 0.500000", + "", + "# Force Field", + "lennard 12 6", + "H He 1.0 2.0 12.0", + "" + ] + assert lines == expected + + +def test_create_content_opt(): + icreate = InputCreationOpt() + structure_data = { + "lattice": [[1, 0, 0], [0, 1, 0], [0, 0, 1]], + "ccoords": [[0, 0, 0], [0.5, 0.5, 0.5]], + "atomic_numbers": [1, 2], + "pbc": [True, True, True] + } + potential_data = { + "pair_style": "lj", + "data": { + "atoms": { + "H": { + "He": { + "A": 1.0, + "B": 2.0, + "rmax": 12.0 + } + } + } + } + } + parameters = { + "minimize": {"style": "cg", "max_iterations": 100}, + "relax": {"type": "conp"}} + lines = icreate.create_content( + structure_data, potential_data, parameters=parameters) + expected = [ + "optimise verb conp cg", + "", + "# Geometry", + "name main-geometry", + "vectors", + "1.000000 0.000000 0.000000", + "0.000000 1.000000 0.000000", + "0.000000 0.000000 1.000000", + "cartesian", + "H core 0.000000 0.000000 0.000000", + "He core 0.500000 0.500000 0.500000", + "", + "# Force Field", + "lennard 12 6", + "H He 1.0 2.0 12.0", + "", + "# Other Options", + "maxcyc opt 100", + "" + ] + assert lines == expected diff --git a/aiida_crystal17/gulp/parsers/write_input.py b/aiida_crystal17/gulp/parsers/write_input.py new file mode 100644 index 0000000..5fa38ba --- /dev/null +++ b/aiida_crystal17/gulp/parsers/write_input.py @@ -0,0 +1,361 @@ + +import hashlib +import io + +import numpy as np +import six + +from aiida.plugins import load_entry_point +from aiida_crystal17.validation import validate_against_schema +from aiida_crystal17.gulp.unit_styles import get_pressure +from aiida_crystal17.symmetry import convert_structure, operation_cart_to_frac +from aiida_crystal17.parsers.gui_parse import get_crystal_type_name + + +class InputCreationBase(object): + """a base class for creating a main.gin input file for GULP. + Sub-classes can override the methods: + ``validate_parameters``, ``get_input_keywords``, ``get_input_keywords`` + + """ + + def __init__(self, outputs=None): + """create a main.gin input file for GULP + + Parameters + ---------- + outputs : dict or None + mapping of type of output to filename, e.g. {"cif": "output.cif"} + + """ + self._outputs = {} if outputs is None else outputs + self._content_lines = None + self._encoding = "utf-8" + + def get_content(self): + if self._content_lines is None: + raise ValueError("content has not been set") + return "\n".join(self._content_lines) + + def get_content_lines(self): + if self._content_lines is None: + raise ValueError("content has not been set") + return self._content_lines[:] + + def get_content_hash(self): + """get md5 hex hash of content""" + content = self.get_content() + return hashlib.md5(six.u(content).encode(self._encoding)).hexdigest() + + def write_content(self, file_like): + """write the content to file_like object + (path string or object with `write` method) + """ + content = six.u(self.get_content()) + if isinstance(file_like, six.string_types): + with io.open(file_like, "w", encoding=self._encoding) as handle: + handle.write(content) + else: + file_like.write(content) + + def validate_parameters(self, parameters): + """validate the parameters dict, supplied to ``create_content`` + + Parameters + ---------- + parameters : dict + the paramaters dict + + Returns + ------- + bool + True if validation is successful + + """ + return True + + def get_input_keywords(self, parameters): + """return list of keywords for header, e.g. + + 'verb': verbose detail, including energy contributions + 'operators': prints out symmetry operations + 'prop': print properties, incl bulk/shear modulus, dielectric + 'linmin': print details of minimisation + 'comp': print intital/final geometry comparison + + Parameters + ---------- + parameters : dict + the paramaters dict + + Returns + ------- + list[str] + list of keywords + + """ + return ['verb'] + + def get_other_option_lines(self, parameters): + """get list of other option lines for .gin + + Parameters + ---------- + parameters : dict + additional parameter data + + Returns + ------- + list[str] + + """ + return [] + + def create_content(self, structure, potential, + parameters=None, symmetry=None): + """create main input content for gulp.in + + Parameters + ---------- + structure : aiida.orm.StructureData + the input structure + potential : aiida.orm.nodes.data.dict.Dict or dict + data regarding the inter-atomic potential + parameters : aiida.orm.nodes.data.dict.Dict or dict + additional parameter data, by default None + symmetry : aiida.orm.nodes.data.dict.Dict or dict + data regarding the structure symmetry, by default None + + Returns + ------- + list[str] + file content + + """ + # convert inputs to dictionaries + if hasattr(potential, "get_dict"): + potential = potential.get_dict() + if parameters is None: + parameters = {} + else: + if hasattr(parameters, "get_dict"): + parameters = parameters.get_dict() + if symmetry is not None: + if hasattr(symmetry, "get_dict"): + symmetry = symmetry.get_dict() + + # validation + self.validate_parameters(parameters) + + content = [] + + # keywords + content.append(" ".join(self.get_input_keywords(parameters))) + content.append("") + + # TITLE + if 'title' in parameters: + content.append("title") + content.append("{}".format(parameters["title"])) + content.append("end") + content.append("") + + # GEOMETRY + content.append("# Geometry") + content.extend(self.create_geometry_lines(structure, symmetry)) + content.append("") + # TODO kind specific inputs (e.g. initial charge)? + + # FORCE FIELD + atoms = convert_structure(structure, "ase") + symbols = atoms.get_chemical_symbols() + pair_style = potential['pair_style'] + pair_data = potential['data'] + + content.append("# Force Field") + content.extend( + self.create_potential_lines(pair_style, pair_data, + species_filter=symbols)) + content.append("") + + # OTHER OPTIONS + other_opts = self.get_other_option_lines(parameters) + if other_opts: + content.append("# Other Options") + content.extend(other_opts) + content.append("") + + # EXTERNAL OUTPUT OPTIONS + if self._outputs: + content.append("# External Outputs") + for out_type, fname in self._outputs.items(): + content.append("output {0} {1}".format(out_type, fname)) + content.append("") + + self._content_lines = content + return content + + @staticmethod + def create_geometry_lines(structure_data, symmetry_data=None): + """ create list of lines for geometry section of .gin + + Parameters + ---------- + structure_data: aiida.StructureData or dict or ase.Atoms + dict with keys: 'pbc', 'atomic_numbers', 'ccoords', 'lattice', + or ase.Atoms, or any object that has method structure_data.get_ase() + symmetry_data: dict or None + keys; 'operations', 'basis', 'crystal_type_name'/'hall_number' + + Returns + ------- + list[str] + + """ + atoms = convert_structure(structure_data, "ase") + + if not all(atoms.get_pbc()): + # TODO For 2D use svectors and sfractional, + # can you specify symmetry operations? + raise NotImplementedError('periodicity lower than 3') + + if symmetry_data is None: + pass + # symmetry_data = structure_to_symmetry(structure_data) + else: + validate_against_schema(symmetry_data, "symmetry.schema.json") + + lines = ['name main-geometry'] + + # add cell vectors + lines.append('vectors') + for vector in atoms.cell: + lines.append("{0:.6f} {1:.6f} {2:.6f}".format(*vector)) + + # add atomic sites + lines.append('cartesian') + # for site in structure.sites: + # kind = structure.get_kind(site.kind_name) + # lines.append("{0} core {1:.6f} {2:.6f} {3:.6f}".format( + # kind.symbol, *site.position)) + for site in atoms: + lines.append("{0} core {1:.6f} {2:.6f} {3:.6f}".format( + site.symbol, *site.position)) + + # TODO if symmetry operations are specified, + # then only symmetry inequivalent sites should be added? + + # TODO creating shell models + + # TODO could also use `spacegroup` (and `origin`) to set symmetry + + # add crystal type of symmetry + if symmetry_data is not None: + hall_number = symmetry_data.get('hall_number', None) + crystal_type_name = symmetry_data.get('crystal_type_name', None) + if crystal_type_name is None and hall_number is not None: + crystal_type_name = get_crystal_type_name(hall_number) + if crystal_type_name is not None: + assert crystal_type_name in [ + "triclinic", "monoclinic", "orthorhombic", "tetragonal", + "hexagonal", "rhombohedral", "cubic" + ] + lines.append("symmetry_cell {}".format(crystal_type_name)) + + # add symmetry operations + if symmetry_data is not None: + operations = symmetry_data["operations"] + if operations and symmetry_data["basis"] == "cartesian": + operations = operation_cart_to_frac( + operations, atoms.cell) + + for op in operations: + if np.allclose(op, [1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0]): + # identity matrix is not required + continue + lines.append('symmetry_operator') + lines.append("{0:8.5f} {1:8.5f} {2:8.5f} {3:8.5f}".format( + op[0], op[3], op[6], op[9])) + lines.append("{0:8.5f} {1:8.5f} {2:8.5f} {3:8.5f}".format( + op[1], op[4], op[7], op[10])) + lines.append("{0:8.5f} {1:8.5f} {2:8.5f} {3:8.5f}".format( + op[2], op[5], op[8], op[11])) + + return lines + + @staticmethod + def create_potential_lines(pair_style, parameters, species_filter=None): + """create the inter-atomic potential section of the main.gin, + given a pair_style + + Parameters + ---------- + pair_style : str + the pair style to use + parameters : dict + potential parameters + species_filter: list[str] + list of atomic symbols to filter by + + Returns + ------- + list[str] + + """ + potential_cls = load_entry_point("gulp.potentials", pair_style) + string = potential_cls().create_string( + parameters, species_filter=species_filter) + return string.splitlines() + + +class InputCreationSingle(InputCreationBase): + pass + + +class InputCreationOpt(InputCreationBase): + + def validate_parameters(self, parameters): + validate_against_schema(parameters, "gulp_optimize.schema.json") + + def get_input_keywords(self, parameters): + keywords = ['optimise', 'verb', parameters['relax']['type']] + if parameters['minimize']['style'] != 'nr': + keywords.append(parameters['minimize']['style']) + + # TODO set energy units: eV by default, or use keywords: kcal, kjmol + + # TODO switch between symmetric and non-symmetric + # if not params.get('symmetry', True): + # # Switches off symmetry after generating unit cell + # keywords.append('nosymmetry') + # 'full' keyword causes the nosymmetry keyword to produce the full, + # instead of the primitive, unit cell. + + return keywords + + def get_other_option_lines(self, parameters): + lines = [] + + if parameters['relax'].get('pressure', False): + pressure, punits = get_pressure(parameters['relax']['pressure'], + parameters['units']) + lines.append('pressure {0:.4f} {1}'.format(pressure, punits)) + # NB: Causes energy to be replaced by enthalpy in calculations. + + # maximum number of optimisation steps (default 1000) + if 'max_iterations' in parameters['minimize']: + lines.append('maxcyc opt {}'.format( + parameters['minimize']['max_iterations'])) + + # TODO how do these compare to tolerances from LAMMPS? + # maximum parameter tolerance (default 0.00001) + # xtol opt 0.00001 + # maximum function tolerance (default 0.00001) + # ftol opt 0.00001 + # maximum gradient tolerance (default 0.001) + # gtol opt 0.001 + # NB: ftol should always be less than gtol + # maximum allowed individual gradient component (default 0.01) + # gmax opt 0.01 + + return lines diff --git a/aiida_crystal17/gulp/potentials/__init__.py b/aiida_crystal17/gulp/potentials/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/gulp/potentials/base.py b/aiida_crystal17/gulp/potentials/base.py new file mode 100644 index 0000000..87d8eaf --- /dev/null +++ b/aiida_crystal17/gulp/potentials/base.py @@ -0,0 +1,62 @@ +from aiida_crystal17.validation import validate_against_schema + + +class PotentialWriterAbstract(object): + """abstract class for creating gulp inter-atomic potential inputs, + from a data dictionary. + + sub-classes should override the + ``get_description``, ``get_schema`` and ``_make_string`` methods + + """ + @classmethod + def get_description(cls): + """return description of the potential type""" + return "" + + @classmethod + def get_schema(cls): + """return the schame to validate input data + + Returns + ------- + dict + + """ + raise NotImplementedError + + def _make_string(self, data, species_filter=None): + """create string for inter-atomic potential section for main.gin file + + Parameters + ---------- + data : dict + dictionary of data + species_filter : list[str] or None + list of atomic symbols to filter by + + Returns + ------- + str + + """ + raise NotImplementedError + + def create_string(self, data, species_filter=None): + """create string for inter-atomic potential section for main.gin file + + Parameters + ---------- + data : dict + dictionary of data + species_filter : list[str] or None + list of atomic symbols to filter by + + Returns + ------- + str + + """ + schema = self.get_schema() + validate_against_schema(data, schema) + return self._make_string(data, species_filter) diff --git a/aiida_crystal17/gulp/potentials/lj.py b/aiida_crystal17/gulp/potentials/lj.py new file mode 100644 index 0000000..2013188 --- /dev/null +++ b/aiida_crystal17/gulp/potentials/lj.py @@ -0,0 +1,64 @@ +import copy +from aiida_crystal17.gulp.potentials.base import PotentialWriterAbstract +from aiida_crystal17.validation import load_schema + + +class PotentialWriterLJ(PotentialWriterAbstract): + """class for creating gulp lennard-jones type + inter-atomic potential inputs + """ + _schema = None + + @classmethod + def get_description(cls): + return "Lennard-Jones potential" + + @classmethod + def get_schema(cls): + if cls._schema is None: + cls._schema = load_schema("lj_potential.schema.json") + return copy.deepcopy(cls._schema) + + def _make_string(self, data, species_filter=None): + """write reaxff data in GULP input format + + :param data: dictionary of data + :param species_filter: list of symbols to filter + :rtype: str + + """ + lines = [] + + lines.append("lennard {m} {n}".format( + m=data.get("m", 12), n=data.get("n", 6))) + + species_used = {} + + for species1 in sorted(data["atoms"].keys()): + if species_filter is not None and species1 not in species_filter: + continue + for species2 in sorted(data["atoms"][species1].keys()): + if species_filter is not None and species2 not in species_filter: + continue + + subdata = data["atoms"][species1][species2] + + if (species2, species1) in species_used: + if subdata != species_used[(species2, species1)]: + raise ValueError( + "{0} {1} pairing is stored twice, but with " + "different parameters".format(species1, species2)) + continue + + if "rmin" in subdata: + lines.append("{atom1} {atom2} {A} {B} {rmin} {rmax}".format( + atom1=species1, atom2=species2, **subdata + )) + else: + lines.append("{atom1} {atom2} {A} {B} {rmax}".format( + atom1=species1, atom2=species2, **subdata + )) + + species_used[(species1, species2)] = subdata + + return "\n".join(lines) diff --git a/aiida_crystal17/gulp/potentials/reaxff.py b/aiida_crystal17/gulp/potentials/reaxff.py new file mode 100644 index 0000000..8120d24 --- /dev/null +++ b/aiida_crystal17/gulp/potentials/reaxff.py @@ -0,0 +1,743 @@ +import copy +import re +from decimal import Decimal + +import numpy as np + +from aiida_crystal17.gulp.potentials.base import PotentialWriterAbstract +from aiida_crystal17.validation import load_schema + +# TODO can X be in middle of species? + + +def skip(f, numlines): + for _ in range(numlines): + f.readline() + + +def readnumline(f, vtype): + line = f.readline().split() + if line[1] != '!': + raise Exception( + 'not on a line containing ! (as expected) while reading {0}'. + format(vtype)) + return int(line[0]) + + +def split_numbers(string, as_decimal=False): + """ get a list of numbers from a string (even with no spacing) + + :type string: str + :type as_decimal: bool + :param as_decimal: if True return floats as decimal.Decimal objects + + :rtype: list + + :Example: + + >>> split_numbers("1") + [1.0] + + >>> split_numbers("1 2") + [1.0, 2.0] + + >>> split_numbers("1.1 2.3") + [1.1, 2.3] + + >>> split_numbers("1e-3") + [0.001] + + >>> split_numbers("-1-2") + [-1.0, -2.0] + + >>> split_numbers("1e-3-2") + [0.001, -2.0] + + """ + _match_number = re.compile( + '-?\\ *[0-9]+\\.?[0-9]*(?:[Ee]\\ *[+-]?\\ *[0-9]+)?') + string = string.replace(" .", " 0.") + string = string.replace("-.", "-0.") + return [ + Decimal(s) if as_decimal else float(s) + for s in re.findall(_match_number, string) + ] + + +def readlist(f): + return split_numbers(f.readline()) + + +def getvals(key, vals, names): + out = [] + for name in names: + out.append(vals[key.index(name)]) + return out + + +def transpose(lst): + return list(map(list, zip(*lst))) + + +_paramkeys = [ + 'Overcoordination 1', 'Overcoordination 2', 'Valency angle conjugation 1', + 'Triple bond stabilisation 1', 'Triple bond stabilisation 2', + 'C2-correction', 'Undercoordination 1', 'Triple bond stabilisation', + 'Undercoordination 2', 'Undercoordination 3', + 'Triple bond stabilization energy', 'Lower Taper-radius', + 'Upper Taper-radius', 'Not used 1', 'Valency undercoordination', + 'Valency angle/lone pair', 'Valency angle 1', 'Valency angle 2', + 'Not used 2', 'Double bond/angle', 'Double bond/angle: overcoord 1', + 'Double bond/angle: overcoord 2', 'Not used 3', 'Torsion/BO', + 'Torsion overcoordination 1', 'Torsion overcoordination 2', 'Not used 4', + 'Conjugation', 'vdWaals shielding', 'bond order cutoff', + 'Valency angle conjugation 2', 'Valency overcoordination 1', + 'Valency overcoordination 2', 'Valency/lone pair', 'Not used 5', + 'Not used 6', 'Not used 7', 'Not used 8', 'Valency angle conjugation 3' +] + +_speckeys = [ + 'idx', 'symbol', 'reaxff1_radii1', 'reaxff1_valence1', 'mass', + 'reaxff1_morse3', 'reaxff1_morse2', 'reaxff_gamma', 'reaxff1_radii2', + 'reaxff1_valence3', 'reaxff1_morse1', 'reaxff1_morse4', 'reaxff1_valence4', + 'reaxff1_under', 'dummy1', 'reaxff_chi', 'reaxff_mu', 'dummy2', + 'reaxff1_radii3', 'reaxff1_lonepair2', 'dummy3', 'reaxff1_over2', + 'reaxff1_over1', 'reaxff1_over3', 'dummy4', 'dummy5', 'reaxff1_over4', + 'reaxff1_angle1', 'dummy11', 'reaxff1_valence2', 'reaxff1_angle2', + 'dummy6', 'dummy7', 'dummy8' +] + +_bondkeys = [ + 'idx1', 'idx2', 'reaxff2_bond1', 'reaxff2_bond2', 'reaxff2_bond3', + 'reaxff2_bond4', 'reaxff2_bo5', 'reaxff2_bo7', 'reaxff2_bo6', + 'reaxff2_over', 'reaxff2_bond5', 'reaxff2_bo3', 'reaxff2_bo4', 'dummy1', + 'reaxff2_bo1', 'reaxff2_bo2', 'reaxff2_bo8', 'reaxff2_bo9' +] + +_odkeys = [ + 'idx1', 'idx2', 'reaxff2_morse1', 'reaxff2_morse3', 'reaxff2_morse2', + 'reaxff2_morse4', 'reaxff2_morse5', 'reaxff2_morse6' +] + +_anglekeys = [ + 'idx1', 'idx2', 'idx3', 'reaxff3_angle1', 'reaxff3_angle2', + 'reaxff3_angle3', 'reaxff3_conj', 'reaxff3_angle5', 'reaxff3_penalty', + 'reaxff3_angle4' +] + +_torkeys = [ + 'idx1', 'idx2', 'idx3', 'idx4', 'reaxff4_torsion1', 'reaxff4_torsion2', + 'reaxff4_torsion3', 'reaxff4_torsion4', 'reaxff4_torsion5', 'dummy1', + 'dummy2' +] + +_hbkeys = [ + 'idx1', 'idx2', 'idx3', 'reaxff3_hbond1', 'reaxff3_hbond2', + 'reaxff3_hbond3', 'reaxff3_hbond4' +] + + +def read_reaxff_file(inpath, reaxfftol=None): + """ + + :param inpath: path to reaxff file (in standard (lammps) format) + :param reaxfftol: additional tolerance parameters + :return: + """ + + toldict = _create_tol_dict(reaxfftol) + + with open(inpath, 'r') as f: + # Descript Initial Line + descript = f.readline() + # Read Parameters + # ---------- + if int(f.readline().split()[0]) != len(_paramkeys): + raise IOError('Expecting {} general parameters'.format( + len(_paramkeys))) + reaxff_par = {} + for key in _paramkeys: + reaxff_par[key] = float(f.readline().split()[0]) + + # Read Species Information + # -------------------- + spec_dict = _read_species_info(f) + + # Read Bond Information + # -------------------- + bond_dict = _read_bond_info(f) + + # Read Off-Diagonal Information + # -------------------- + od_dict = _read_off_diagonal_info(f) + + # Read Angle Information + # -------------------- + angle_dict = _read_angle_info(f) + + # Read Torsion Information + # -------------------- + torsion_dict = _read_torsion_info(f) + + # Read HBond Information + # -------------------- + hbond_dict = _read_hbond_info(f) + + return { + "descript": descript.strip(), + "tolerances": toldict, + "params": reaxff_par, + "species": + spec_dict, # spec_df.reset_index().to_dict(orient='list'), + "bonds": + bond_dict, # bond_df.reset_index().to_dict(orient='list'), + "off-diagonals": + od_dict, # od_df.reset_index().to_dict(orient='list'), + "hbonds": + hbond_dict, # hbond_df.reset_index().to_dict(orient='list'), + "torsions": + torsion_dict, # torsion_df.reset_index().to_dict(orient='list'), + "angles": + angle_dict, # angle_df.reset_index().to_dict(orient='list') + } + + +def _read_species_info(f): + nspec = readnumline(f, 'species') + skip(f, 3) + spec_values = [] + for i in range(nspec): + values = f.readline().split() + symbol = values.pop(0) + idx = 0 if symbol == 'X' else i + 1 + spec_value = [idx, symbol] + spec_value.extend([float(v) for v in values]) + spec_value.extend(readlist(f)) + spec_value.extend(readlist(f)) + spec_value.extend(readlist(f)) + spec_values.append(spec_value) + if len(spec_values[i]) != len(_speckeys): + raise Exception( + 'number of values different than expected for species {0}'. + format(symbol)) + + # spec_df = pd.DataFrame(spec_values, columns=speckey).set_index('idx') + # spec_df['reaxff1_lonepair1'] = 0.5 * (spec_df.reaxff1_valence3 - spec_df.reaxff1_valence1) + spec_dict = {k: v for k, v in zip(_speckeys, transpose(spec_values))} + spec_dict['reaxff1_lonepair1'] = ( + 0.5 * (np.array(spec_dict["reaxff1_valence3"]) - np.array( + spec_dict["reaxff1_valence1"]))).tolist() + return spec_dict + + +def _read_bond_info(f): + # bondcode = ['idx1', 'idx2', 'Edis1', 'Edis2', 'Edis3', + # 'pbe1', 'pbo5', '13corr', 'pbo6', 'kov', + # 'pbe2', 'pbo3', 'pbo4', 'nu', 'pbo1', 'pbo2', + # 'ovcorr', 'nu'] + # bonddescript = ['idx1', 'idx2', 'Sigma-bond dissociation energy', 'Pi-bond dissociation energy', + # 'Double pi-bond dissociation energy', + # 'Bond energy', 'Double pi bond order', '1,3-Bond order correction', 'Double pi bond order', + # 'Overcoordination penalty', + # 'Bond energy', 'Pi bond order', 'Pi bond order', 'dummy', 'Sigma bond order', + # 'Sigma bond order', + # 'Overcoordination BO correction', 'dummy'] + # bond_lookup_df = pd.DataFrame(np.array([bondcode, bonddescript]).T, index=bondkey) + nbond = readnumline(f, 'bonds') + skip(f, 1) + bond_values = [] + for i in range(nbond): + values = readlist(f) + id1 = values.pop(0) + id2 = values.pop(0) + bond_values.append([int(id1), int(id2)] + values + readlist(f)) + if len(bond_values[i]) != len(_bondkeys): + raise Exception( + 'number of values different than expected for bond') + # bond_df = pd.DataFrame(bond_values, columns=bondkey).set_index(['idx1', 'idx2']) + bond_dict = {k: v for k, v in zip(_bondkeys, transpose(bond_values))} + return bond_dict + + +def _read_off_diagonal_info(f): + nod = readnumline(f, 'off-diagonal') + od_values = [] + for i in range(nod): + values = readlist(f) + id1 = int(values.pop(0)) + id2 = int(values.pop(0)) + od_values.append([id1, id2] + values) + if len(od_values[i]) != len(_odkeys): + raise Exception( + 'number of values different than expected for off-diagonal') + # od_df = pd.DataFrame(od_values, columns=odkey).set_index(['idx1', 'idx2']) + od_dict = {k: v for k, v in zip(_odkeys, transpose(od_values))} + return od_dict + + +def _read_angle_info(f): + nangle = readnumline(f, 'angle') + angle_values = [] + for i in range(nangle): + values = readlist(f) + id1 = int(values.pop(0)) + id2 = int(values.pop(0)) + id3 = int(values.pop(0)) + angle_values.append([id1, id2, id3] + values) + if len(angle_values[i]) != len(_anglekeys): + raise Exception( + 'number of values different than expected for angle') + # angle_df = pd.DataFrame(angle_values, columns=anglekey).set_index(['idx1', 'idx2', 'idx3']) + angle_dict = {k: v for k, v in zip(_anglekeys, transpose(angle_values))} + return angle_dict + + +def _read_torsion_info(f): + ntors = readnumline(f, 'torsion') + torsion_values = [] + for i in range(ntors): + values = readlist(f) + species1 = int(values.pop(0)) + species2 = int(values.pop(0)) + species3 = int(values.pop(0)) + species4 = int(values.pop(0)) + torsion_values.append( + [species1, species2, species3, species4] + values) + if len(torsion_values[i]) != len(_torkeys): + raise Exception( + 'number of values different than expected for torsion') + # torsion_df = pd.DataFrame(torsion_values, columns=torkey).set_index(['idx1', 'idx2', 'idx3', 'idx4']) + torsion_dict = {k: v for k, v in zip(_torkeys, transpose(torsion_values))} + return torsion_dict + + +def _read_hbond_info(f): + nhb = readnumline(f, 'hbond') + hbond_values = [] + for i in range(nhb): + values = readlist(f) + species1 = int(values.pop(0)) + species2 = int(values.pop(0)) + species3 = int(values.pop(0)) + hbond_values.append([species1, species2, species3] + values) + if len(hbond_values[i]) != len(_hbkeys): + raise Exception( + 'number of values different than expected for hbond {0},{1},{2}' + .format(species1, species2, species3)) + # hbond_df = pd.DataFrame(hbond_values, columns=hbkey).set_index(['idx1', 'idx2', 'idx3']) + hbond_dict = {k: v for k, v in zip(_hbkeys, transpose(hbond_values))} + return hbond_dict + + +_tolerance_defaults = { + "anglemin": 0.001, + "angleprod": 0.000001, + "hbondmin": 0.01, + "hbonddist": 7.5, + "torsionprod": 0.000000001 + # NB: needs to be lower to get comparable energy to lammps, + # but then won't optimize +} + + +def _create_tol_dict(reaxfftol): + reaxfftol = {} if reaxfftol is None else reaxfftol.copy() + toldict = {} + for key, val in _tolerance_defaults.items(): + if key in reaxfftol: + toldict[key] = reaxfftol[key] + else: + toldict[key] = val + return toldict + + +# pylint: disable=too-many-locals +def write_lammps(data): + """write reaxff data in LAMMPS input format + + :param data: dictionary of data + :rtype: str + """ + outstr = "" + + def regex(x): + return " ".join(["{:.4f}"] * x) + + outstr += ("{}".format(data["descript"])) + # if species_filter: + # outstr += ("# (Filtered by: {})\n".format(species_filter)) + outstr += "\n" + + outstr += "{} ! Number of general parameters\n".format(len(_paramkeys)) + for key in _paramkeys: + outstr += "{0:.4f} ! {1}\n".format(data["params"][key], key) + + outstr += '{0} ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#\n'.format( + len(data["species"][_speckeys[0]])) + outstr += 'alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.\n' + outstr += 'cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.\n' + outstr += 'ov/un;val1;n.u.;val3,vval4\n' + + spec_data = transpose( + [data['species'][key] for key in _speckeys if key != 'idx']) + + for spec in spec_data: + outstr += spec[0] + ' ' + regex(8).format(*spec[1:9]) + '\n' + outstr += regex(8).format(*spec[9:17]) + '\n' + outstr += regex(8).format(*spec[17:25]) + '\n' + outstr += regex(8).format(*spec[25:33]) + '\n' + + outstr += '{0} ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6\n'.format( + len(data["bonds"][_bondkeys[0]])) + outstr += 'pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr\n' + + bond_data = transpose([data['bonds'][key] for key in _bondkeys]) + + for bond in bond_data: + outstr += '{} {} '.format( + bond[0], bond[1]) + regex(8).format(*bond[2:10]) + '\n' + outstr += regex(8).format(*bond[10:18]) + '\n' + + outstr += '{0} ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2\n'.format( + len(data["off-diagonals"][_odkeys[0]])) + + od_data = transpose([data['off-diagonals'][key] for key in _odkeys]) + + for od in od_data: + outstr += '{} {} '.format(od[0], + od[1]) + regex(6).format(*od[2:8]) + '\n' + + outstr += '{0} ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2\n'.format( + len(data["angles"][_anglekeys[0]])) + + angle_data = transpose([data['angles'][key] for key in _anglekeys]) + + for angle in angle_data: + outstr += '{} {} {} '.format(*angle[0:3]) + regex(7).format( + *angle[3:10]) + '\n' + + outstr += '{0} ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n\n'.format( + len(data["torsions"][_torkeys[0]])) + + torsion_data = transpose([data['torsions'][key] for key in _torkeys]) + + for tor in torsion_data: + outstr += '{} {} {} {} '.format(*tor[0:4]) + regex(7).format( + *tor[4:11]) + '\n' + + outstr += '{0} ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1\n'.format( + len(data["hbonds"][_hbkeys[0]])) + + hbond_data = transpose([data['hbonds'][key] for key in _hbkeys]) + + for hbond in hbond_data: + outstr += '{} {} {} '.format(*hbond[0:3]) + regex(4).format( + *hbond[3:8]) + '\n' + + return outstr + + +class AttrDict(dict): + def __init__(self, *args, **kwargs): + super(AttrDict, self).__init__(*args, **kwargs) + self.__dict__ = self + + +class PotentialWriterReaxff(PotentialWriterAbstract): + """class for creating gulp reaxff type + inter-atomic potential inputs + """ + _schema = None + + @classmethod + def get_description(cls): + return "ReaxFF potential" + + @classmethod + def get_schema(cls): + if cls._schema is None: + cls._schema = load_schema("reaxff.schema.json") + return copy.deepcopy(cls._schema) + + # pylint: disable=too-many-locals + def _make_string(self, data, species_filter=None): + """write reaxff data in GULP input format + + :param data: dictionary of data + :param species_filter: list of symbols to filter + :rtype: str + + """ + data = copy.deepcopy(data) + + descript = data["descript"] + tol_par = data["tolerances"] + reaxff_par = data["params"] + id_sym_dict = { + k: v + for k, v in zip(data["species"]['idx'], data["species"]['symbol']) + } + spec_df = data["species"] + spec_df['idxs'] = list(zip(spec_df['idx'])) + bond_df = data["bonds"] + bond_df['idxs'] = list(zip(bond_df['idx1'], bond_df['idx2'])) + od_df = data["off-diagonals"] + od_df['idxs'] = list(zip(od_df['idx1'], od_df['idx2'])) + hbond_df = data["hbonds"] + hbond_df['idxs'] = list(zip(hbond_df['idx2'], hbond_df['idx1'], + hbond_df['idx3'])) + angle_df = data["angles"] + angle_df['idxs'] = list(zip(angle_df['idx2'], angle_df['idx1'], + angle_df['idx3'])) + torsion_df = data["torsions"] + torsion_df['idxs'] = list(zip(torsion_df['idx1'], torsion_df['idx2'], + torsion_df['idx3'], torsion_df['idx4'])) + + # If reaxff2_bo3 = 1 needs to be set to 0 for GULP since this is a dummy value + def gulp_conv1(val): + return 0.0 if abs(val - 1) < 1e-12 else val + + bond_df['reaxff2_bo3'] = [gulp_conv1(i) + for i in bond_df["reaxff2_bo3"]] + + # If reaxff2_bo(5,n) < 0 needs to be set to 0 for GULP since this is a dummy value + def gulp_conv2(val): + return 0.0 if val < 0.0 else val + + bond_df['reaxff2_bo5'] = [gulp_conv2(i) + for i in bond_df["reaxff2_bo5"]] + + # TODO, this wasn't part of the original script, and should be better understood + # but without it, the energies greatly differ to LAMMPS (approx equal otherwise) + def gulp_conv3(val): + return 0.0 if val > 0.0 else val + + spec_df['reaxff1_radii3'] = [ + gulp_conv3(i) for i in spec_df['reaxff1_radii3'] + ] + + attr_dicts = _create_attr_dicts(angle_df, bond_df, hbond_df, od_df, + spec_df, torsion_df) + angle_df, bond_df, hbond_df, od_df, spec_df, torsion_df = attr_dicts # pylint: disable=unbalanced-tuple-unpacking + + outstr = "" + + write_data = _get_write_data_func(id_sym_dict, species_filter) + + outstr = _write_header(descript, outstr, reaxff_par, species_filter, + tol_par) + + outstr += "# Species independent parameters \n" + outstr += "#\n" + outstr += ("reaxff0_bond {:12.6f} {:12.6f}\n".format( + reaxff_par['Overcoordination 1'], reaxff_par['Overcoordination 2'])) + outstr += ( + "reaxff0_over {:12.6f} {:12.6f} {:12.6f} {:12.6f} {:12.6f}\n". + format(reaxff_par['Valency overcoordination 2'], + reaxff_par['Valency overcoordination 1'], + reaxff_par['Undercoordination 1'], + reaxff_par['Undercoordination 2'], + reaxff_par['Undercoordination 3'])) + outstr += ("reaxff0_valence {:12.6f} {:12.6f} {:12.6f} {:12.6f}\n".format( + reaxff_par['Valency undercoordination'], + reaxff_par['Valency/lone pair'], reaxff_par['Valency angle 1'], + reaxff_par['Valency angle 2'])) + outstr += ("reaxff0_penalty {:12.6f} {:12.6f} {:12.6f}\n".format( + reaxff_par['Double bond/angle'], + reaxff_par['Double bond/angle: overcoord 1'], + reaxff_par['Double bond/angle: overcoord 2'])) + outstr += ("reaxff0_torsion {:12.6f} {:12.6f} {:12.6f} {:12.6f}\n".format( + reaxff_par['Torsion/BO'], reaxff_par['Torsion overcoordination 1'], + reaxff_par['Torsion overcoordination 2'], reaxff_par['Conjugation'])) + outstr += "reaxff0_vdw {:12.6f}\n".format( + reaxff_par['vdWaals shielding']) + outstr += "reaxff0_lonepair {:12.6f}\n".format( + reaxff_par['Valency angle/lone pair']) + + outstr += "#\n" + outstr += "# Species parameters \n" + outstr += "#\n" + outstr += write_data( + 'reaxff1_radii', spec_df, + ['reaxff1_radii1', 'reaxff1_radii2', 'reaxff1_radii3']) + + outstr += write_data( + 'reaxff1_valence', spec_df, + ['reaxff1_valence1', 'reaxff1_valence2', 'reaxff1_valence3', + 'reaxff1_valence4']) + outstr += write_data( + 'reaxff1_over', spec_df, + ['reaxff1_over1', 'reaxff1_over2', 'reaxff1_over3', 'reaxff1_over4']) + outstr += write_data('reaxff1_under kcal', spec_df, ['reaxff1_under']) + outstr += write_data('reaxff1_lonepair kcal', spec_df, + ['reaxff1_lonepair1', 'reaxff1_lonepair2']) + outstr += write_data('reaxff1_angle', spec_df, + ['reaxff1_angle1', 'reaxff1_angle2']) + outstr += write_data('reaxff1_morse kcal', spec_df, + ['reaxff1_morse1', 'reaxff1_morse2', + 'reaxff1_morse3', 'reaxff1_morse4']) + + outstr += "#\n" + outstr += "# Element parameters \n" + outstr += "#\n" + outstr += write_data('reaxff_chi', spec_df, ['reaxff_chi']) + outstr += write_data('reaxff_mu', spec_df, ['reaxff_mu']) + outstr += write_data('reaxff_gamma', spec_df, ['reaxff_gamma']) + + outstr += "#\n" + outstr += "# Bond parameters \n" + outstr += "#\n" + outstr += write_data( + 'reaxff2_bo over bo13', bond_df, + ['reaxff2_bo1', 'reaxff2_bo2', 'reaxff2_bo3', + 'reaxff2_bo4', 'reaxff2_bo5', 'reaxff2_bo6'], + conditions=lambda s: s.reaxff2_bo7 > 0.001 and s.reaxff2_bo8 > 0.001) + outstr += write_data( + 'reaxff2_bo bo13', bond_df, + ['reaxff2_bo1', 'reaxff2_bo2', 'reaxff2_bo3', + 'reaxff2_bo4', 'reaxff2_bo5', 'reaxff2_bo6'], + conditions=lambda s: s.reaxff2_bo7 > 0.001 and s.reaxff2_bo8 <= 0.001) + outstr += write_data( + 'reaxff2_bo over', bond_df, + ['reaxff2_bo1', 'reaxff2_bo2', 'reaxff2_bo3', + 'reaxff2_bo4', 'reaxff2_bo5', 'reaxff2_bo6'], + conditions=lambda s: s.reaxff2_bo7 <= 0.001 and s.reaxff2_bo8 > 0.001) + outstr += write_data( + 'reaxff2_bo', bond_df, + ['reaxff2_bo1', 'reaxff2_bo2', 'reaxff2_bo3', + 'reaxff2_bo4', 'reaxff2_bo5', 'reaxff2_bo6'], + conditions=lambda s: s.reaxff2_bo7 <= 0.001 and s.reaxff2_bo8 <= 0.001) + outstr += write_data( + 'reaxff2_bond kcal', bond_df, + ['reaxff2_bond1', 'reaxff2_bond2', 'reaxff2_bond3', + 'reaxff2_bond4', 'reaxff2_bond5']) + outstr += write_data('reaxff2_over', bond_df, ['reaxff2_over']) + outstr += write_data( + 'reaxff2_pen kcal', + bond_df, ['reaxff2_bo9'], + conditions=lambda s: s.reaxff2_bo9 > 0.0, + extra_data=[reaxff_par['Not used 1'], 1.0]) + outstr += write_data( + 'reaxff2_morse kcal', od_df, + ['reaxff2_morse1', 'reaxff2_morse2', 'reaxff2_morse3', + 'reaxff2_morse4', 'reaxff2_morse5', 'reaxff2_morse6']) + + outstr += "#\n" + outstr += "# Angle parameters \n" + outstr += "#\n" + outstr += write_data( + 'reaxff3_angle kcal', angle_df, + ['reaxff3_angle1', 'reaxff3_angle2', 'reaxff3_angle3', + 'reaxff3_angle4', 'reaxff3_angle5'], + conditions=lambda s: s.reaxff3_angle2 > 0.0) + outstr += write_data('reaxff3_penalty kcal', + angle_df, ['reaxff3_penalty']) + outstr += write_data( + 'reaxff3_conjugation kcal', angle_df, + ['reaxff3_conj'], + conditions=lambda s: abs(s.reaxff3_conj) > 1.0E-4, + extra_data=[ + reaxff_par['Valency angle conjugation 1'], + reaxff_par['Valency angle conjugation 3'], + reaxff_par['Valency angle conjugation 2'] + ]) + + outstr += "#\n" + outstr += "# Hydrogen bond parameters \n" + outstr += "#\n" + outstr += write_data( + 'reaxff3_hbond kcal', hbond_df, + ['reaxff3_hbond1', 'reaxff3_hbond2', + 'reaxff3_hbond3', 'reaxff3_hbond4']) + + outstr += "#\n" + outstr += "# Torsion parameters \n" + outstr += "#\n" + outstr += write_data( + 'reaxff4_torsion kcal', torsion_df, + ['reaxff4_torsion1', 'reaxff4_torsion2', 'reaxff4_torsion3', + 'reaxff4_torsion4', 'reaxff4_torsion5']) + + return outstr + + +def _write_header(descript, outstr, reaxff_par, species_filter, tol_par): + outstr += "#\n" + outstr += "# ReaxFF force field\n" + outstr += "#\n" + outstr += "# Original paper:\n" + outstr += "#\n" + outstr += "# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III,\n" + outstr += "# J. Phys. Chem. A, 105, 9396-9409 (2001)\n" + outstr += "#\n" + outstr += "# Parameters description:\n" + outstr += "#\n" + outstr += "# {}".format(descript) + if species_filter: + outstr += "# (Filtered by: {})\n".format(species_filter) + outstr += "#\n" + outstr += "# Cutoffs for VDW & Coulomb terms\n" + outstr += "#\n" + outstr += ("reaxFFvdwcutoff {:12.4f}\n".format( + reaxff_par['Upper Taper-radius'])) + outstr += ("reaxFFqcutoff {:12.4f}\n".format( + reaxff_par['Upper Taper-radius'])) + outstr += "#\n" + outstr += "# Bond order threshold - check anglemin as this is cutof2 given in control file\n" + outstr += "#\n" + outstr += ( + "reaxFFtol {:12.10f} {:12.10f} {:12.10f} {:12.10f} {:12.10f} {:12.10f}\n" + .format( + 0.01 * reaxff_par['bond order cutoff'], *[ + tol_par[s] for s in + "anglemin angleprod hbondmin hbonddist torsionprod".split() + ])) + outstr += "#\n" + return outstr + + +def _create_attr_dicts(*dicts): + outdicts = [] + for dct in dicts: + outdicts.append([ + AttrDict({k: v[i] + for k, v in dct.items()}) + for i in range(len(dct['idxs'])) + ]) + return outdicts + + +def _get_write_data_func(id_sym_dict, species_filter): + def write_data(name, df, wdata, conditions=None, extra_data=None): + if extra_data is None: + extra_data = [] + datastr = "" + lines = [] + for attr_dict in df: + + if conditions is not None and not conditions(attr_dict): + continue + + try: + symbols = [id_sym_dict[idx] for idx in attr_dict.idxs] + except KeyError: + raise Exception( + 'ERROR: Species number out of bounds when getting {}'. + format(name)) + + if species_filter and not set(symbols).issubset(species_filter): + continue + + regex = "{:2s} core " * len(attr_dict.idxs) + regex += "{:8.4f} " * (len(wdata) + len(extra_data)) + "\n" + lines.append(regex.format(*symbols + [attr_dict[w] + for w in wdata] + extra_data)) + + if lines: + datastr += "{0} \n".format(name) + for line in lines: + datastr += line + + return datastr + + return write_data diff --git a/aiida_crystal17/gulp/potentials/tests/__init__.py b/aiida_crystal17/gulp/potentials/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/gulp/potentials/tests/test_lj.py b/aiida_crystal17/gulp/potentials/tests/test_lj.py new file mode 100644 index 0000000..9cfe26f --- /dev/null +++ b/aiida_crystal17/gulp/potentials/tests/test_lj.py @@ -0,0 +1,100 @@ +from textwrap import dedent +import pytest +from aiida_crystal17.gulp.potentials.lj import PotentialWriterLJ + + +def test_basic(): + data = { + "atoms": { + "H": { + "He": { + "A": 1.0, + "B": 2.0, + "rmax": 12.0 + } + } + } + } + output = PotentialWriterLJ().create_string(data) + expected = dedent("""\ + lennard 12 6 + H He 1.0 2.0 12.0""") + assert output == expected + + +def test_validation(): + with pytest.raises(Exception): + PotentialWriterLJ().create_string({}) + with pytest.raises(Exception): + PotentialWriterLJ().create_string({"atoms": {"abc": {}}}) + + +def test_additional_args(): + data = { + "m": 10, + "n": 5, + "atoms": { + "Fe": { + "B": { + "A": 1.0, + "B": 2.0, + "rmin": 3.0, + "rmax": 12.0 + } + } + } + } + output = PotentialWriterLJ().create_string(data) + expected = dedent("""\ + lennard 10 5 + Fe B 1.0 2.0 3.0 12.0""") + assert output == expected + + +def test_multi(): + data = { + "atoms": { + "H": { + "He": { + "A": 1.0, + "B": 2.0, + "rmax": 12.0 + }, + "B": { + "A": 3.0, + "B": 4.0, + "rmax": 12.0 + } + } + } + } + output = PotentialWriterLJ().create_string(data) + expected = dedent("""\ + lennard 12 6 + H B 3.0 4.0 12.0 + H He 1.0 2.0 12.0""") + assert output == expected + + +def test_filter(): + data = { + "atoms": { + "H": { + "He": { + "A": 1.0, + "B": 2.0, + "rmax": 12.0 + }, + "B": { + "A": 3.0, + "B": 4.0, + "rmax": 12.0 + } + } + } + } + output = PotentialWriterLJ().create_string(data, ["H", "B"]) + expected = dedent("""\ + lennard 12 6 + H B 3.0 4.0 12.0""") + assert output == expected diff --git a/aiida_crystal17/gulp/potentials/tests/test_reaxff.py b/aiida_crystal17/gulp/potentials/tests/test_reaxff.py new file mode 100644 index 0000000..f4fc0ec --- /dev/null +++ b/aiida_crystal17/gulp/potentials/tests/test_reaxff.py @@ -0,0 +1,849 @@ +import os +from jsonextended import edict + +from aiida_crystal17.tests import TEST_DIR +from aiida_crystal17.gulp.potentials.reaxff import ( + read_reaxff_file, write_lammps, PotentialWriterReaxff) + + +def test_parse(): + + fpath = os.path.join(TEST_DIR, 'gulp_input_files', 'FeCrOSCH.reaxff') + data = read_reaxff_file(fpath) + + # print(data) + exp_data = {} + + exp_data["tolerances"] = { + "anglemin": 0.001, + "angleprod": 0.000001, + "hbondmin": 0.01, + "hbonddist": 7.5, + "torsionprod": 0.000000001 + } + # NB: torsionprod needs to be lower to get comparable energy to lammps, + # but then won't optimize + exp_data[ + 'descript'] = "Reactive MD-force field: Cr/O/Fe/S/C/H force field 2014" + exp_data['params'] = { + 'Overcoordination 1': 50.0, + 'Torsion/BO': 5.7796, + 'Overcoordination 2': 9.5469, + 'Lower Taper-radius': 0.0, + 'Valency overcoordination 1': 0.6991, + 'Valency overcoordination 2': 50.0, + 'Conjugation': 2.1645, + 'Double bond/angle': 6.929, + 'Triple bond stabilisation': 4.6, + 'Valency undercoordination': 33.8667, + 'Valency angle/lone pair': 6.0891, + 'Triple bond stabilisation 2': 6.8702, + 'Triple bond stabilisation 1': 1.7224, + 'C2-correction': 60.485, + 'Not used 8': 0.0, + 'Not used 4': -1.2327, + 'Not used 5': 0.5, + 'Not used 6': 20.0, + 'Upper Taper-radius': 10.0, + 'Not used 1': 2.8793, + 'Not used 2': 6.1431, + 'Undercoordination 3': 13.3056, + 'Torsion overcoordination 1': 10.0, + 'Torsion overcoordination 2': 1.9487, + 'vdWaals shielding': 1.5591, + 'Valency/lone pair': 1.8512, + 'Valency angle 2': 2.0384, + 'Double bond/angle: overcoord 2': 3.9954, + 'Double bond/angle: overcoord 1': 0.3989, + 'Valency angle 1': 1.0563, + 'Triple bond stabilization energy': -70.5044, + 'bond order cutoff': 0.1, + 'Valency angle conjugation 1': 26.5405, + 'Valency angle conjugation 2': 2.1365, + 'Valency angle conjugation 3': 2.6962, + 'Not used 7': 5.0, + 'Undercoordination 1': 1.0588, + 'Undercoordination 2': 12.1176, + 'Not used 3': -2.4837 + } + + exp_data['species'] = { + 'reaxff1_over4': + [-2.8983, -19.4571, -3.55, -16.0573, -15.7363, -11.1953, -11.0], + 'reaxff1_over3': + [13.5366, 0.0003, 0.0021, 0.759, 15.323, 0.759, 0.669], + 'reaxff1_over2': [8.9539, 3.0408, 3.5027, 25.343, 12.0, 25.343, 8.741], + 'reaxff1_over1': + [34.9289, 2.4197, 0.764, 10.126, 22.1978, 10.126, 13.364], + 'dummy8': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], + 'reaxff1_under': [34.935, 0.0, 37.5, 0.0, 30.0, 0.0, 0.0], + 'dummy2': [0.0, 1.0, 2.0, 0.0, 2.0, 0.0, 0.0], + 'dummy3': [202.5551, 61.6606, 59.0626, 102.1, 65.0, 102.1, -2.37], + 'dummy1': [79.5548, 121.125, 116.0768, 18.3725, 112.1416, 18.319, 0.0], + 'dummy6': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], + 'dummy7': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], + 'dummy4': [0.8563, 1.0698, 0.9745, 0.8563, 0.9745, 0.8563, 0.9745], + 'dummy5': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], + 'dummy11': [1.0564, 1.0338, 1.0493, 1.0338, 1.0338, 1.0338, 1.0338], + 'reaxff_gamma': [0.9, 0.8203, 1.0898, 0.4744, 0.753, 0.5639, 0.01], + 'reaxff_chi': [ + 5.9666, 3.7248, 8.5, 1.7785, 6.5745, 1.4546, 5.00009999 + ], + 'reaxff1_radii3': [1.2114, -0.1, 0.9049, -1.2, 1.0, -1.2, -0.1], + 'reaxff1_radii2': [ + 1.1341, -0.1, 1.0548, -1.6836, 1.6468, -1.6836, -0.1 + ], + 'reaxff1_radii1': [1.3817, 0.893, 1.245, 1.9029, 1.8328, 1.8921, -0.1], + 'reaxff1_angle1': [2.5, 4.2733, 2.9, 2.6997, 2.8802, 2.6997, 2.7466], + 'reaxff1_lonepair2': [0.0, 0.0, 0.4056, 0.0, 3.4994, 0.0, 0.0], + 'reaxff1_morse4': [ + 2.1346, 33.2894, 13.8449, 2.6084, 4.9055, 2.8702, 2.5 + ], + 'symbol': ['C', 'H', 'O', 'Fe', 'S', 'Cr', 'X'], + 'reaxff1_angle2': [ + 2.9663, 2.8793, 2.9225, 2.5791, 2.8793, 2.5791, 2.8793 + ], + 'reaxff1_valence4': [4.0, 1.0, 4.0, 3.0, 4.0, 6.0, 4.0], + 'reaxff1_valence1': [4.0, 1.0, 2.0, 3.0, 2.0, 6.0, 2.0], + 'reaxff1_valence2': [4.0, 1.0, 4.0, 6.0, 6.2998, 6.0, 2.0], + 'reaxff1_valence3': [4.0, 1.0, 6.0, 3.0, 6.0, 6.0, 6.0], + 'reaxff_mu': [7.0, 9.6093, 8.3122, 8.6281, 9.0, 8.95, 9999.0], + 'idx': [1, 2, 3, 4, 5, 6, 0], + 'reaxff1_morse1': [9.7559, 8.223, 9.73, 10.8548, 9.0, 10.3177, 10.0], + 'reaxff1_morse2': [0.1838, 0.093, 0.1, 0.1181, 0.3236, 0.2336, 0.0], + 'reaxff1_morse3': [1.8903, 1.355, 2.389, 2.099, 1.8815, 2.3712, 2.0], + 'mass': [12.0, 1.008, 15.999, 55.845, 32.06, 51.9962, 1.008], + 'reaxff1_lonepair1': [0.0, 0.0, 2.0, 0.0, 2.0, 0.0, 2.0] + } + + exp_data['bonds'] = { + 'reaxff2_bo3': [ + -0.1, 1.0, 1.0, -0.2288, 1.0, -0.1055, -0.35, 1.0, -0.35, -0.2, + -0.1016, 1.0, -0.3341, -0.1838, -0.1677, -0.35, -0.35, -0.2339, + -0.3, -0.2, -0.35 + ], + 'reaxff2_bo2': [ + 6.7268, 6.9136, 6.0552, 4.8734, 4.279, 5.5, 4.1708, 5.4965, 7.1208, + 6.8013, 5.5813, 5.0961, 6.9512, 6.3424, 6.144, 8.0, 4.8803, 5.666, + 5.3349, 6.122, 8.0 + ], + 'reaxff2_bo1': [ + -0.0777, -0.05, -0.079, -0.1363, -0.092, -0.1225, -0.1512, -0.1543, + -0.0629, -0.0512, -0.1579, -0.0762, -0.0909, -0.0758, -0.1131, + -0.2, -0.1989, -0.1166, -0.1098, -0.0925, -0.2 + ], + 'reaxff2_over': [ + 0.4147, 0.7652, 0.73, 1.0, 0.5626, 0.6051, 0.01, 0.1766, 0.0852, + 0.2682, 0.1958, 0.387, 0.05, 0.1769, 0.0999, 0.5, 0.6591, 0.0835, + 0.01, 0.0106, 0.5 + ], + 'reaxff2_bo7': [ + 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 0.0, 0.0, 1.0, 1.0, 1.0, + 0.0, 1.0, 1.0, 1.0, 1.0, 0.0, 0.0, 1.0 + ], + 'reaxff2_bo6': [ + 37.6117, 6.0, 6.0, 10.5036, 6.0, 29.7503, 36.0, 6.0, 36.0, 16.0, + 18.9617, 6.0, 22.1005, 16.0, 17.8574, 36.0, 36.0, 36.0, 16.0, 16.0, + 36.0 + ], + 'reaxff2_bo5': [ + -0.455, 0.0, 0.0, -0.2351, 0.0, -0.1, -0.3, 0.0, -0.3, -0.2, + -0.5211, 0.0, -0.2406, -0.339, -0.4781, -0.3, -0.3, -0.3891, -0.3, + -0.1, -0.3 + ], + 'reaxff2_bo4': [ + 9.1628, 0.0, 0.0, 7.025, 0.0, 9.0, 15.0, 0.0, 15.0, 15.0, 13.875, + 0.0, 7.9877, 15.0, 8.2557, 15.0, 15.0, 12.1279, 16.0, 15.0, 15.0 + ], + 'reaxff2_bond5': [ + 0.459, 5.229, 6.25, 0.4475, 1.115, 0.3451, 1.0648, 0.5673, 1.0, + 0.6294, 2.0, 11.836, 0.6528, 0.28, 0.2799, 0.3, 0.5793, 0.29, + 0.0842, 0.2209, 0.3 + ], + 'reaxff2_bond4': [ + -0.7738, -0.6083, -0.46, -0.3739, -0.5725, 0.2506, 0.6663, 0.4668, + 0.1301, 0.2931, -0.5652, -0.6562, 0.4728, -0.4815, -0.9993, 1.0, + 0.2305, 0.6879, -1.0, 0.9374, 1.0 + ], + 'reaxff2_bond3': [ + 78.0, 0.0, 0.0, 60.8077, 0.0, 50.8293, 0.0, 0.0, 0.0, 0.0, 55.2528, + 0.0, 40.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 + ], + 'reaxff2_bond2': [ + 99.1897, 0.0, 0.0, 82.6772, 0.0, 145.0, 0.0, 0.0, 0.0, 0.0, + 90.5383, 0.0, 202.9813, 0.0, 69.1367, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 + ], + 'reaxff2_bond1': [ + 158.2004, 169.476, 153.3934, 164.4303, 160.0, 142.2858, 109.5214, + 78.2669, 67.5128, 41.4611, 192.1462, 188.3744, 107.2917, 75.528, + 86.8868, 0.0, 114.0666, 88.6258, 57.5947, 41.4444, 0.0 + ], + 'reaxff2_bo8': [ + 1.0, 0.0, 0.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 1.0, + 0.0, 1.0, 1.0, 1.0, 1.0, 0.0, 0.0, 1.0 + ], + 'idx2': + [1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6], + 'idx1': + [1, 1, 2, 1, 2, 3, 1, 2, 3, 4, 1, 2, 3, 4, 5, 2, 3, 5, 6, 4, 1], + 'dummy1': [ + 1.0, 1.0, 1.0, 1.0, 0.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0 + ], + 'reaxff2_bo9': [ + 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, + 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 + ] + } + exp_data['off-diagonals'] = { + 'reaxff2_morse1': [ + 0.1239, 0.1345, 0.0283, 0.4204, 0.02, 0.1, 0.3314, 0.102, 0.2832, + 0.0854, 0.1, 0.0582, 0.2523, 0.3236, 0.1 + ], + 'reaxff2_morse3': [ + 1.4004, 1.8422, 1.2885, 1.49, 1.9451, 1.8, 1.7976, 1.7528, 1.8196, + 1.7474, 1.5, 1.7, 1.9844, 2.167, 1.5 + ], + 'reaxff2_morse2': [ + 9.8467, 9.7725, 10.919, 11.0144, 10.8595, 9.1989, 10.5605, 9.6276, + 10.2295, 12.7924, 11.0, 11.6513, 10.1396, 10.1297, 11.0 + ], + 'reaxff2_morse5': [ + -1.0, 1.1576, -1.0, -1.0, -1.0, -1.0, 1.4, -1.0, 1.4557, -1.0, + -1.0, 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0.0, 40.0, 0.26, 26.6099, 20.0, + 10.459, 19.75, 15.3276, 7.5083, 20.0, 16.3822, 30.0, 21.4421, 30.0, + 0.0, 20.0, 20.0, 0.0, 20.0, 0.0, 20.0, 20.0, 20.0, 34.5234, 0.0, + 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0, 20.0, 0.0, 20.0, + 20.0, 0.0 + ], + 'reaxff3_angle1': [ + 59.0573, 65.7758, 70.2607, 0.0, 0.0, 0.0, 53.9517, 76.9627, + 72.6199, 81.9029, 80.7324, 65.0, 70.1101, 75.6935, 85.8, 0.0, 0.0, + 0.0, 0.1, 74.879, 47.9341, 33.2812, 20.3683, 0.0, 0.0, 48.4128, + 2.6539, 42.714, 0.0, 90.0, 54.69, 38.2755, 26.0012, 0.0, 38.5594, + 63.074, 73.6721, 76.5431, 69.4895, 84.2345, 90.0601, 66.1035, + 71.4462, 92.671, 43.6595, 99.1897, 89.391, 83.5231, 79.9791, + 83.1032, 60.2631, 55.9402, 35.9099, 0.0, 0.0, 0.0, 0.2, 100.0, + 33.4003, 77.0475, 84.8837, 0.0, 29.3282, 4.8461, 89.9073, 63.9878, + 54.9212, 44.9499, 51.2416, 70.0, 0.0, 0.0, 0.0, 70.0, 0.0, 70.0, + 70.0, 87.7418, 70.0, 50.5809, 0.0, 0.0, 76.3546, 61.0461, 44.3862, + 41.9243, 19.4072, 83.6415, 89.6617, 0.2, 70.0, 93.8709, 60.3275, + 67.5806, 89.6657, 0.0, 70.0, 70.0, 0.0, 70.0, 0.0, 70.0, 70.0, + 70.0, 63.7706, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 70.0, + 70.0, 0.0, 70.0, 70.0, 0.0 + ], + 'reaxff3_angle5': [ + 0.718, 0.5665, 0.005, 0.0, 0.0, 0.0, 3.0, 1.6334, 2.9294, 0.9888, + 3.0, 0.4448, 0.8433, 1.0, 2.8635, 1.0, 0.0, 0.0, 1.1069, 2.0334, + 2.8853, 0.1701, 0.766, 1.8595, 2.3717, 2.2274, 0.024, 0.0851, + 1.9789, 2.456, 2.0, 0.7569, 1.1589, 2.0582, 0.1904, 0.7552, 1.0221, + 0.4968, 1.7794, 1.3066, 0.3707, 0.7355, 0.005, 0.3458, 0.005, + 0.3542, 1.005, 1.4725, 0.005, 1.2168, 1.3323, 2.2673, 0.9342, 0.0, + 0.0, 0.0, 0.0412, 0.1221, 0.0825, 0.7548, 0.5428, 0.25, 0.2287, + 1.0491, 0.821, 0.5058, 2.0, 1.6672, 1.5585, 1.0, 1.0, 1.0, 1.0, + 1.0, 1.0, 1.0, 1.0, 0.5199, 1.0, 0.2153, 1.0, 1.0, 1.9473, 0.9535, + 1.9212, 1.2678, 1.0074, 1.9437, 1.6031, 0.0412, 1.0, 0.321, 1.3106, + 0.7789, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.4647, + 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + 1.0, 1.0 + ], + 'reaxff3_angle4': [ + 1.1244, 1.6255, 2.75, 1.04, 1.04, 1.04, 1.0338, 2.7392, 1.3096, + 1.7777, 1.0783, 1.4077, 3.0, 1.168, 1.58, 1.04, 1.0421, 2.8774, + 2.3466, 1.0928, 1.0, 1.051, 1.3788, 3.6142, 1.197, 1.8605, 1.1158, + 2.8955, 1.4466, 1.6221, 1.2513, 2.3113, 1.0, 1.3513, 1.4041, + 1.3634, 1.4351, 2.2792, 2.7889, 1.627, 1.0071, 3.0, 2.6454, 2.3207, + 1.9326, 2.599, 1.5, 1.0641, 1.2255, 2.7365, 1.0192, 1.0, 2.7883, + 1.04, 1.04, 1.04, 1.8149, 2.2142, 1.0, 2.3345, 1.1398, 1.5, 1.9412, + 1.4836, 2.9921, 3.0, 2.2398, 1.2, 1.5755, 1.05, 1.05, 1.05, 1.05, + 1.05, 1.05, 1.05, 1.0, 1.6571, 1.0, 1.6345, 1.05, 1.05, 1.0, 3.0, + 3.0, 2.6481, 2.3949, 1.0348, 1.0781, 1.8149, 1.0, 1.9357, 1.6977, + 1.2, 1.2, 1.05, 1.05, 1.05, 1.05, 1.05, 1.05, 1.05, 1.05, 1.05, + 1.7747, 1.05, 1.05, 1.05, 1.05, 1.05, 1.05, 1.05, 1.05, 1.05, 1.05, + 1.05, 1.05, 1.05, 1.05, 1.05 + ], + 'idx3': [ + 1, 2, 2, 1, 2, 2, 3, 3, 1, 3, 3, 3, 2, 3, 2, 3, 3, 3, 1, 4, 4, 4, + 2, 4, 4, 4, 4, 2, 4, 4, 4, 3, 4, 4, 3, 4, 4, 3, 4, 5, 2, 5, 5, 1, + 5, 2, 5, 3, 3, 5, 5, 5, 5, 5, 5, 5, 5, 4, 5, 5, 4, 5, 5, 5, 4, 3, + 6, 6, 6, 6, 3, 6, 6, 2, 6, 6, 5, 6, 6, 6, 6, 6, 5, 6, 4, 6, 5, 6, + 6, 6, 5, 6, 5, 4, 5, 6, 2, 6, 6, 1, 6, 6, 3, 6, 6, 4, 6, 6, 4, 6, + 6, 6, 2, 6, 6, 5, 6, 5, 6, 6 + ], + 'idx1': [ + 1, 1, 2, 1, 1, 2, 1, 3, 1, 1, 3, 2, 1, 2, 2, 1, 2, 3, 1, 1, 1, 4, + 2, 2, 4, 2, 2, 1, 1, 1, 3, 1, 2, 3, 2, 4, 3, 3, 3, 5, 2, 2, 1, 1, + 2, 1, 1, 3, 1, 1, 3, 3, 2, 1, 3, 5, 5, 4, 4, 4, 2, 4, 3, 4, 3, 3, + 6, 3, 3, 2, 2, 3, 2, 2, 6, 2, 5, 6, 5, 5, 2, 1, 5, 4, 3, 3, 3, 3, + 5, 5, 4, 4, 1, 1, 4, 1, 1, 2, 1, 1, 6, 1, 1, 3, 1, 1, 1, 4, 2, 2, + 4, 1, 1, 2, 1, 1, 5, 2, 2, 5 + ], + 'idx2': [ + 1, 1, 1, 2, 2, 2, 1, 1, 3, 3, 3, 1, 3, 3, 3, 2, 2, 2, 4, 1, 4, 1, + 4, 2, 2, 4, 1, 4, 2, 3, 1, 4, 3, 2, 4, 3, 3, 4, 4, 5, 5, 5, 1, 5, + 1, 5, 5, 5, 5, 3, 3, 5, 3, 2, 2, 2, 4, 5, 4, 5, 5, 2, 4, 3, 5, 6, + 3, 3, 6, 3, 6, 2, 6, 6, 2, 2, 6, 5, 5, 6, 5, 5, 3, 3, 6, 4, 6, 5, + 3, 4, 6, 5, 4, 5, 1, 2, 6, 1, 6, 6, 1, 1, 6, 1, 3, 6, 4, 1, 6, 4, + 2, 2, 6, 1, 5, 6, 1, 6, 5, 2 + ] + } + + assert edict.diff(data, exp_data, np_allclose=True) == {} + + +def test_write_gulp(): + fpath = os.path.join(TEST_DIR, 'gulp_input_files', 'FeCrOSCH.reaxff') + data = read_reaxff_file(fpath) + + expected = """# +# ReaxFF force field +# +# Original paper: +# +# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, +# J. Phys. Chem. A, 105, 9396-9409 (2001) +# +# Parameters description: +# +# Reactive MD-force field: Cr/O/Fe/S/C/H force field 2014# (Filtered by: ['Fe', 'S']) +# +# Cutoffs for VDW & Coulomb terms +# +reaxFFvdwcutoff 10.0000 +reaxFFqcutoff 10.0000 +# +# Bond order threshold - check anglemin as this is cutof2 given in control file +# +reaxFFtol 0.0010000000 0.0010000000 0.0000010000 0.0100000000 7.5000000000 0.0000000010 +# +# Species independent parameters +# +reaxff0_bond 50.000000 9.546900 +reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 +reaxff0_valence 33.866700 1.851200 1.056300 2.038400 +reaxff0_penalty 6.929000 0.398900 3.995400 +reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 +reaxff0_vdw 1.559100 +reaxff0_lonepair 6.089100 +# +# Species parameters +# +reaxff1_radii +Fe core 1.9029 -1.6836 -1.2000 +S core 1.8328 1.6468 0.0000 +reaxff1_valence +Fe core 3.0000 6.0000 3.0000 3.0000 +S core 2.0000 6.2998 6.0000 4.0000 +reaxff1_over +Fe core 10.1260 25.3430 0.7590 -16.0573 +S core 22.1978 12.0000 15.3230 -15.7363 +reaxff1_under kcal +Fe core 0.0000 +S core 30.0000 +reaxff1_lonepair kcal +Fe core 0.0000 0.0000 +S core 2.0000 3.4994 +reaxff1_angle +Fe core 2.6997 2.5791 +S core 2.8802 2.8793 +reaxff1_morse kcal +Fe core 10.8548 0.1181 2.0990 2.6084 +S core 9.0000 0.3236 1.8815 4.9055 +# +# Element parameters +# +reaxff_chi +Fe core 1.7785 +S core 6.5745 +reaxff_mu +Fe core 8.6281 +S core 9.0000 +reaxff_gamma +Fe core 0.4744 +S core 0.7530 +# +# Bond parameters +# +reaxff2_bo over bo13 +S core S core -0.1131 6.1440 -0.1677 8.2557 0.0000 17.8574 +reaxff2_bo +Fe core Fe core -0.0512 6.8013 -0.2000 15.0000 0.0000 16.0000 +Fe core S core -0.0758 6.3424 -0.1838 15.0000 0.0000 16.0000 +reaxff2_bond kcal +Fe core Fe core 41.4611 0.0000 0.0000 0.2931 0.6294 +Fe core S core 75.5280 0.0000 0.0000 -0.4815 0.2800 +S core S core 86.8868 69.1367 0.0000 -0.9993 0.2799 +reaxff2_over +Fe core Fe core 0.2682 +Fe core S core 0.1769 +S core S core 0.0999 +reaxff2_morse kcal +Fe core S core 0.0854 12.7924 1.7474 1.9838 -1.0000 -1.0000 +# +# Angle parameters +# +reaxff3_angle kcal +S core S core S core 84.2345 15.5790 3.7715 1.6270 1.3066 +Fe core S core S core 0.2000 7.5083 1.3736 1.8149 0.0412 +S core Fe core Fe core 100.0000 9.2519 0.7752 2.2142 0.1221 +Fe core Fe core S core 33.4003 16.6274 0.1076 1.0000 0.0825 +S core Fe core S core 77.0475 7.4569 4.9579 2.3345 0.7548 +reaxff3_penalty kcal +S core S core S core 0.0000 +Fe core S core S core 0.0000 +S core Fe core Fe core 0.0000 +Fe core Fe core S core 0.0000 +S core Fe core S core 0.0000 +# +# Hydrogen bond parameters +# +# +# Torsion parameters +# +reaxff4_torsion kcal +S core S core S core S core 2.4661 71.9719 0.0100 -8.0000 0.0000 +""" # noqa: W291 + + string = PotentialWriterReaxff().create_string( + data, species_filter=['Fe', 'S']) + assert string == expected + + +def test_write_lammps(): + + fpath = os.path.join(TEST_DIR, 'gulp_input_files', 'FeCrOSCH.reaxff') + data = read_reaxff_file(fpath) + + expected2 = """Reactive MD-force field: Cr/O/Fe/S/C/H force field 2014 +39 ! Number of general parameters +50.0000 ! Overcoordination 1 +9.5469 ! Overcoordination 2 +26.5405 ! Valency angle conjugation 1 +1.7224 ! Triple bond stabilisation 1 +6.8702 ! Triple bond stabilisation 2 +60.4850 ! C2-correction +1.0588 ! Undercoordination 1 +4.6000 ! Triple bond stabilisation +12.1176 ! Undercoordination 2 +13.3056 ! Undercoordination 3 +-70.5044 ! Triple bond stabilization energy +0.0000 ! Lower Taper-radius +10.0000 ! Upper Taper-radius +2.8793 ! Not used 1 +33.8667 ! Valency undercoordination +6.0891 ! Valency angle/lone pair +1.0563 ! Valency angle 1 +2.0384 ! Valency angle 2 +6.1431 ! Not used 2 +6.9290 ! Double bond/angle +0.3989 ! Double bond/angle: overcoord 1 +3.9954 ! Double bond/angle: overcoord 2 +-2.4837 ! Not used 3 +5.7796 ! Torsion/BO +10.0000 ! Torsion overcoordination 1 +1.9487 ! Torsion overcoordination 2 +-1.2327 ! Not used 4 +2.1645 ! Conjugation +1.5591 ! vdWaals shielding +0.1000 ! bond order cutoff +2.1365 ! Valency angle conjugation 2 +0.6991 ! Valency overcoordination 1 +50.0000 ! Valency overcoordination 2 +1.8512 ! Valency/lone pair +0.5000 ! Not used 5 +20.0000 ! Not used 6 +5.0000 ! Not used 7 +0.0000 ! Not used 8 +2.6962 ! Valency angle conjugation 3 +7 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# +alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. +cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. +ov/un;val1;n.u.;val3,vval4 +C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000 +9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000 +1.2114 0.0000 202.5551 8.9539 34.9289 13.5366 0.8563 0.0000 +-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 +H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 +8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 +-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 +-19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 +O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 +9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 +0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 +-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 +Fe 1.9029 3.0000 55.8450 2.0990 0.1181 0.4744 -1.6836 3.0000 +10.8548 2.6084 3.0000 0.0000 18.3725 1.7785 8.6281 0.0000 +-1.2000 0.0000 102.1000 25.3430 10.1260 0.7590 0.8563 0.0000 +-16.0573 2.6997 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000 +S 1.8328 2.0000 32.0600 1.8815 0.3236 0.7530 1.6468 6.0000 +9.0000 4.9055 4.0000 30.0000 112.1416 6.5745 9.0000 2.0000 +1.0000 3.4994 65.0000 12.0000 22.1978 15.3230 0.9745 0.0000 +-15.7363 2.8802 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 +Cr 1.8921 6.0000 51.9962 2.3712 0.2336 0.5639 -1.6836 6.0000 +10.3177 2.8702 6.0000 0.0000 18.3190 1.4546 8.9500 0.0000 +-1.2000 0.0000 102.1000 25.3430 10.1260 0.7590 0.8563 0.0000 +-11.1953 2.6997 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000 +X -0.1000 2.0000 1.0080 2.0000 0.0000 0.0100 -0.1000 6.0000 +10.0000 2.5000 4.0000 0.0000 0.0000 5.0001 9999.0000 0.0000 +-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 +-11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000 +21 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 +pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr +1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147 +0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000 +1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652 +5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000 +2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 +6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 +1 3 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000 +0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 0.0000 0.0000 +2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 +1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 +3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 +0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 +1 4 109.5214 0.0000 0.0000 0.6663 -0.3000 1.0000 36.0000 0.0100 +1.0648 -0.3500 15.0000 1.0000 -0.1512 4.1708 1.0000 0.0000 +2 4 78.2669 0.0000 0.0000 0.4668 0.0000 1.0000 6.0000 0.1766 +0.5673 1.0000 0.0000 1.0000 -0.1543 5.4965 0.0000 0.0000 +3 4 67.5128 0.0000 0.0000 0.1301 -0.3000 0.0000 36.0000 0.0852 +1.0000 -0.3500 15.0000 1.0000 -0.0629 7.1208 0.0000 0.0000 +4 4 41.4611 0.0000 0.0000 0.2931 -0.2000 0.0000 16.0000 0.2682 +0.6294 -0.2000 15.0000 1.0000 -0.0512 6.8013 0.0000 0.0000 +1 5 192.1462 90.5383 55.2528 -0.5652 -0.5211 1.0000 18.9617 0.1958 +2.0000 -0.1016 13.8750 1.0000 -0.1579 5.5813 1.0000 0.0000 +2 5 188.3744 0.0000 0.0000 -0.6562 0.0000 1.0000 6.0000 0.3870 +11.8360 1.0000 0.0000 1.0000 -0.0762 5.0961 1.0000 0.0000 +3 5 107.2917 202.9813 40.0000 0.4728 -0.2406 1.0000 22.1005 0.0500 +0.6528 -0.3341 7.9877 1.0000 -0.0909 6.9512 1.0000 0.0000 +4 5 75.5280 0.0000 0.0000 -0.4815 -0.3390 0.0000 16.0000 0.1769 +0.2800 -0.1838 15.0000 1.0000 -0.0758 6.3424 0.0000 0.0000 +5 5 86.8868 69.1367 0.0000 -0.9993 -0.4781 1.0000 17.8574 0.0999 +0.2799 -0.1677 8.2557 1.0000 -0.1131 6.1440 1.0000 0.0000 +2 6 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000 +0.3000 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000 +3 6 114.0666 0.0000 0.0000 0.2305 -0.3000 1.0000 36.0000 0.6591 +0.5793 -0.3500 15.0000 1.0000 -0.1989 4.8803 1.0000 0.0000 +5 6 88.6258 0.0000 0.0000 0.6879 -0.3891 1.0000 36.0000 0.0835 +0.2900 -0.2339 12.1279 1.0000 -0.1166 5.6660 1.0000 0.0000 +6 6 57.5947 0.0000 0.0000 -1.0000 -0.3000 0.0000 16.0000 0.0100 +0.0842 -0.3000 16.0000 1.0000 -0.1098 5.3349 0.0000 0.0000 +4 6 41.4444 0.0000 0.0000 0.9374 -0.1000 0.0000 16.0000 0.0106 +0.2209 -0.2000 15.0000 1.0000 -0.0925 6.1220 0.0000 0.0000 +1 6 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000 +0.3000 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000 +15 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 +1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000 +1 3 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637 +2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 +1 4 0.4204 1.4900 11.0144 1.4071 -1.0000 -1.0000 +2 4 0.0200 1.9451 10.8595 1.4157 -1.0000 -1.0000 +3 4 0.1000 1.8000 9.1989 1.7050 -1.0000 -1.0000 +1 5 0.3314 1.7976 10.5605 1.6918 1.4000 -1.0000 +2 5 0.1020 1.7528 9.6276 1.3714 -1.0000 -1.0000 +3 5 0.2832 1.8196 10.2295 1.4502 1.4557 -1.0000 +4 5 0.0854 1.7474 12.7924 1.9838 -1.0000 -1.0000 +2 6 0.1000 1.5000 11.0000 -1.0000 -1.0000 -1.0000 +3 6 0.0582 1.7000 11.6513 1.5924 -1.0000 -1.0000 +5 6 0.2523 1.9844 10.1396 1.8938 -1.0000 -1.0000 +4 6 0.3236 2.1670 10.1297 1.9025 -1.0000 -1.0000 +1 6 0.1000 1.5000 11.0000 -1.0000 -1.0000 -1.0000 +120 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 +1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244 +1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255 +2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500 +1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 +1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 +2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 +1 1 3 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338 +3 1 3 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392 +1 3 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096 +1 3 3 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777 +3 3 3 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783 +2 1 3 65.0000 16.3141 5.2730 0.0000 0.4448 0.0000 1.4077 +1 3 2 70.1101 13.1217 4.4734 0.0000 0.8433 0.0000 3.0000 +2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 +2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 +1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 +2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 +3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 +1 4 1 0.1000 42.2980 0.3169 0.0000 1.1069 0.0000 2.3466 +1 1 4 74.8790 30.0000 2.0000 0.0000 2.0334 0.0000 1.0928 +1 4 4 47.9341 1.0246 7.9341 0.0000 2.8853 0.0000 1.0000 +4 1 4 33.2812 34.6443 3.0111 0.0000 0.1701 0.0000 1.0510 +2 4 2 20.3683 0.0100 2.2825 0.0000 0.7660 0.0000 1.3788 +2 2 4 0.0000 0.0100 1.0568 0.0000 1.8595 0.0000 3.6142 +4 2 4 0.0000 10.4428 7.9607 0.0000 2.3717 0.0000 1.1970 +2 4 4 48.4128 4.0632 0.6773 0.0000 2.2274 0.0000 1.8605 +2 1 4 2.6539 32.1638 0.9167 0.0000 0.0240 0.0000 1.1158 +1 4 2 42.7140 0.1451 0.2500 0.0000 0.0851 0.0000 2.8955 +1 2 4 0.0000 0.0100 2.2066 0.0000 1.9789 0.0000 1.4466 +1 3 4 90.0000 42.4716 6.6776 0.0000 2.4560 0.0000 1.6221 +3 1 4 54.6900 12.6123 2.3543 0.0000 2.0000 0.0000 1.2513 +1 4 3 38.2755 19.3103 0.1151 0.0000 0.7569 0.0000 2.3113 +2 3 4 26.0012 49.6772 0.0500 0.0000 1.1589 0.0000 1.0000 +3 2 4 0.0000 0.0100 3.2567 0.0000 2.0582 0.0000 1.3513 +2 4 3 38.5594 11.2599 0.1898 0.0000 0.1904 0.0000 1.4041 +4 3 4 63.0740 14.8127 2.9929 0.0000 0.7552 0.0000 1.3634 +3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351 +3 4 3 76.5431 0.0583 0.0500 0.0000 0.4968 0.0000 2.2792 +3 4 4 69.4895 5.7742 8.0001 0.0000 1.7794 0.0000 2.7889 +5 5 5 84.2345 15.5790 3.7715 0.0000 1.3066 0.0000 1.6270 +2 5 2 90.0601 42.2756 0.5302 0.0000 0.3707 0.0000 1.0071 +2 5 5 66.1035 8.0885 1.0424 0.0000 0.7355 0.0000 3.0000 +1 1 5 71.4462 27.2223 6.7228 0.0000 0.0050 0.0000 2.6454 +1 5 1 92.6710 15.6798 3.1104 0.0000 0.3458 0.0000 2.3207 +2 1 5 43.6595 11.8933 0.5449 0.0000 0.0050 0.0000 1.9326 +1 5 2 99.1897 14.1666 2.5588 0.0000 0.3542 0.0000 2.5990 +1 5 5 89.3910 5.0000 7.0000 0.0000 1.0050 0.0000 1.5000 +3 5 3 83.5231 37.5859 0.9881 -0.0100 1.4725 0.0000 1.0641 +1 5 3 79.9791 29.5117 7.0000 0.0000 0.0050 0.0000 1.2255 +1 3 5 83.1032 23.4174 0.7741 0.0000 1.2168 0.0000 2.7365 +3 3 5 60.2631 30.0701 2.1707 0.0000 1.3323 0.0000 1.0192 +3 5 5 55.9402 38.2990 3.6930 0.0000 2.2673 0.0000 1.0000 +2 3 5 35.9099 19.1501 1.9918 0.0000 0.9342 0.0000 2.7883 +1 2 5 0.0000 0.2500 6.0000 0.0000 0.0000 0.0000 1.0400 +3 2 5 0.0000 1.0000 6.0000 0.0000 0.0000 0.0000 1.0400 +5 2 5 0.0000 7.5000 2.0000 0.0000 0.0000 0.0000 1.0400 +5 4 5 0.2000 7.5083 1.3736 0.0000 0.0412 0.0000 1.8149 +4 5 4 100.0000 9.2519 0.7752 0.0000 0.1221 0.0000 2.2142 +4 4 5 33.4003 16.6274 0.1076 0.0000 0.0825 0.0000 1.0000 +4 5 5 77.0475 7.4569 4.9579 0.0000 0.7548 0.0000 2.3345 +2 5 4 84.8837 16.4865 0.8240 0.5000 0.5428 0.0000 1.1398 +4 2 5 0.0000 10.0000 1.0000 0.5000 0.2500 0.0000 1.5000 +3 4 5 29.3282 8.1452 2.8121 0.0000 0.2287 0.0000 1.9412 +4 3 5 4.8461 5.5458 2.9681 0.0000 1.0491 0.0000 1.4836 +3 5 4 89.9073 7.0973 1.3919 0.0000 0.8210 0.0000 2.9921 +3 6 3 63.9878 12.9742 3.0000 0.0000 0.5058 0.0000 3.0000 +6 3 6 54.9212 26.4957 1.1780 0.0000 2.0000 0.0000 2.2398 +3 3 6 44.9499 30.0000 4.2281 0.0000 1.6672 0.0000 1.2000 +3 6 6 51.2416 17.2148 0.3698 0.0000 1.5585 0.0000 1.5755 +2 3 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +2 6 3 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +3 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 6 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 6 2 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +6 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 2 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +5 6 5 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0000 +6 5 6 87.7418 23.5125 2.9950 0.0000 0.5199 0.0000 1.6571 +5 5 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0000 +5 6 6 50.5809 19.2597 0.3584 0.0000 0.2153 0.0000 1.6345 +2 5 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 5 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +5 3 5 76.3546 40.0000 3.3161 0.0005 1.9473 0.0000 1.0000 +4 3 6 61.0461 0.2600 1.3988 0.0000 0.9535 0.0000 3.0000 +3 6 4 44.3862 26.6099 2.0221 0.0000 1.9212 0.0000 3.0000 +3 4 6 41.9243 20.0000 2.9881 0.0000 1.2678 0.0000 2.6481 +3 6 5 19.4072 10.4590 2.8285 0.0000 1.0074 0.0000 2.3949 +3 5 6 83.6415 19.7500 2.9247 0.0000 1.9437 0.0000 1.0348 +5 3 6 89.6617 15.3276 2.7567 0.0000 1.6031 0.0000 1.0781 +5 4 6 0.2000 7.5083 1.3736 0.0000 0.0412 0.0000 1.8149 +4 6 5 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0000 +4 5 6 93.8709 16.3822 1.8851 0.0000 0.3210 0.0000 1.9357 +1 4 5 60.3275 30.0000 1.0871 0.0000 1.3106 0.0000 1.6977 +1 5 4 67.5806 21.4421 0.9049 0.0000 0.7789 0.0000 1.2000 +4 1 5 89.6657 30.0000 3.0000 0.0000 2.0000 0.0000 1.2000 +1 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 6 2 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +2 1 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +1 6 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 6 1 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +6 1 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 1 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +1 6 3 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +3 1 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +1 3 6 63.7706 34.5234 0.9493 0.0000 2.4647 0.0000 1.7747 +1 6 4 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 4 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +4 1 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 6 4 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 4 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +4 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 6 2 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 1 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 5 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +1 6 5 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +5 1 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 6 5 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +2 5 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +5 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +38 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n +1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000 +1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000 +2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000 +1 1 1 3 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000 +2 1 1 3 1.9159 19.8113 0.7914 -4.6995 -1.0000 0.0000 0.0000 +3 1 1 3 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000 +1 1 3 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000 +1 1 3 2 1.2044 80.0000 -0.3139 -6.1481 -1.0000 0.0000 0.0000 +2 1 3 1 -2.5000 31.0191 0.6165 -2.7733 -2.9807 0.0000 0.0000 +2 1 3 2 -2.4875 70.8145 0.7582 -4.2274 -3.0000 0.0000 0.0000 +2 1 3 3 -1.4383 80.0000 1.0000 -3.6877 -2.8000 0.0000 0.0000 +3 1 3 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000 +3 1 3 2 -2.5000 70.3345 -1.0000 -5.5315 -3.0000 0.0000 0.0000 +3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000 +1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000 +1 3 3 2 -2.5000 0.1181 0.0268 -5.4085 -2.9498 0.0000 0.0000 +2 3 3 2 0.1995 5.0000 0.2000 -2.6000 0.0000 0.0000 0.0000 +1 3 3 3 0.4118 0.5219 0.9706 -2.5004 -0.9972 0.0000 0.0000 +2 3 3 3 0.1000 43.1840 0.5000 -6.6539 0.0000 0.0000 0.0000 +3 3 3 3 0.1000 1.0000 0.1000 -2.5000 -0.9000 0.0000 0.0000 +0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 +0 1 1 0 0.0000 50.0000 0.3000 -4.0000 0.0000 0.0000 0.0000 +0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 +1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000 +2 1 4 4 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000 +0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +5 5 5 5 2.4661 71.9719 0.0100 -8.0000 0.0000 0.0000 0.0000 +2 5 5 2 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000 +2 3 5 3 2.5000 2.5000 0.2237 -10.0000 0.0000 0.0000 0.0000 +0 1 5 0 0.5000 50.0000 0.5000 -10.0000 0.0000 0.0000 0.0000 +0 3 5 0 0.5000 50.0000 0.5000 -8.0000 0.0000 0.0000 0.0000 +3 5 5 5 0.2500 90.0000 0.5000 -6.0000 0.0000 0.0000 0.0000 +3 5 5 3 0.2500 90.0000 0.5000 -6.0000 0.0000 0.0000 0.0000 +1 5 5 1 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000 +1 5 5 2 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000 +2 5 5 2 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000 +4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 +3 2 3 2.1200 -3.5800 1.4500 19.5000 +3 2 5 2.5000 -1.0000 1.4500 19.5000 +5 2 3 2.5000 -1.0000 1.4500 19.5000 +5 2 5 2.5000 -2.0000 1.4500 19.5000 +""" + + assert write_lammps(data) == expected2 diff --git a/aiida_crystal17/gulp/unit_styles.py b/aiida_crystal17/gulp/unit_styles.py new file mode 100644 index 0000000..81a86e9 --- /dev/null +++ b/aiida_crystal17/gulp/unit_styles.py @@ -0,0 +1,181 @@ +""" +set unit styles that have a compatibility between LAMMPS +""" + + +def get_style_map(style): + """get a map of measurements to units for different LAMMPS styles + + Parameters + ---------- + style : str + the LAMMPS style (e.g. 'real' or 'metal') + + Returns + ------- + dict: + map of measurement name (e.g. 'mass') to units (e.g. 'grams/mole') + + """ + units_map = { + 'real': { + 'mass': 'grams/mole', + 'distance': 'Angstroms', + 'time': 'femtoseconds', + 'energy': 'Kcal/mole', + 'velocity': 'Angstroms/femtosecond', + 'force': 'Kcal/mole-Angstrom', + 'torque': 'Kcal/mole', + 'temperature': 'Kelvin', + 'pressure': 'atmospheres', + 'dynamic_viscosity': 'Poise', + 'charge': 'e', # multiple of electron charge (1.0 is a proton) + 'dipole': 'charge*Angstroms', + 'electric field': 'volts/Angstrom', + 'density': 'gram/cm^dim', + }, + 'metal': { + 'mass': 'grams/mole', + 'distance': 'Angstroms', + 'time': 'picoseconds', + 'energy': 'eV', + 'velocity': 'Angstroms/picosecond', + 'force': 'eV/Angstrom', + 'torque': 'eV', + 'temperature': 'Kelvin', + 'pressure': 'bars', + 'dynamic_viscosity': 'Poise', + 'charge': 'e', # multiple of electron charge (1.0 is a proton) + 'dipole': 'charge*Angstroms', + 'electric field': 'volts/Angstrom', + 'density': 'gram/cm^dim', + }, + 'si': { + 'mass': 'kilograms', + 'distance': 'meters', + 'time': 'seconds', + 'energy': 'Joules', + 'velocity': 'meters/second', + 'force': 'Newtons', + 'torque': 'Newton-meters', + 'temperature': 'Kelvin', + 'pressure': 'Pascals', + 'dynamic_viscosity': 'Pascal*second', + 'charge': 'Coulombs', # (1.6021765e-19 is a proton) + 'dipole': 'Coulombs*meters', + 'electric field': 'volts/meter', + 'density': 'kilograms/meter^dim', + }, + 'cgs': { + + 'mass': 'grams', + 'distance': 'centimeters', + 'time': 'seconds', + 'energy': 'ergs', + 'velocity': 'centimeters/second', + 'force': 'dynes', + 'torque': 'dyne-centimeters', + 'temperature': 'Kelvin', + 'pressure': 'dyne/cm^2', # or barye': '1.0e-6 bars + 'dynamic_viscosity': 'Poise', + 'charge': 'statcoulombs', # or esu (4.8032044e-10 is a proton) + 'dipole': 'statcoul-cm', #: '10^18 debye + 'electric_field': 'statvolt/cm', # or dyne/esu + 'density': 'grams/cm^dim', + }, + 'electron': { + + 'mass': 'amu', + 'distance': 'Bohr', + 'time': 'femtoseconds', + 'energy': 'Hartrees', + 'velocity': 'Bohr/atu', # [1.03275e-15 seconds] + 'force': 'Hartrees/Bohr', + 'temperature': 'Kelvin', + 'pressure': 'Pascals', + 'charge': 'e', # multiple of electron charge (1.0 is a proton) + 'dipole_moment': 'Debye', + 'electric_field': 'volts/cm', + }, + 'micro': { + + 'mass': 'picograms', + 'distance': 'micrometers', + 'time': 'microseconds', + 'energy': 'picogram-micrometer^2/microsecond^2', + 'velocity': 'micrometers/microsecond', + 'force': 'picogram-micrometer/microsecond^2', + 'torque': 'picogram-micrometer^2/microsecond^2', + 'temperature': 'Kelvin', + 'pressure': 'picogram/(micrometer-microsecond^2)', + 'dynamic_viscosity': 'picogram/(micrometer-microsecond)', + 'charge': 'picocoulombs', # (1.6021765e-7 is a proton) + 'dipole': 'picocoulomb-micrometer', + 'electric field': 'volt/micrometer', + 'density': 'picograms/micrometer^dim', + }, + 'nano': { + + 'mass': 'attograms', + 'distance': 'nanometers', + 'time': 'nanoseconds', + 'energy': 'attogram-nanometer^2/nanosecond^2', + 'velocity': 'nanometers/nanosecond', + 'force': 'attogram-nanometer/nanosecond^2', + 'torque': 'attogram-nanometer^2/nanosecond^2', + 'temperature': 'Kelvin', + 'pressure': 'attogram/(nanometer-nanosecond^2)', + 'dynamic_viscosity': 'attogram/(nanometer-nanosecond)', + 'charge': 'e', # multiple of electron charge (1.0 is a proton) + 'dipole': 'charge-nanometer', + 'electric_field': 'volt/nanometer', + 'density': 'attograms/nanometer^dim' + } + } + return units_map[style] + + +def get_pressure(pressure, style): + # allowed GPa/kPa/MPa/Pa/atm/Nm-2/kbar + punits = get_style_map(style)['pressure'] + + if punits == 'atmospheres': + return pressure, 'atm' + elif punits == 'bar': + return pressure / 1000., 'kbar' + elif punits == 'Pascals': + return pressure, 'Pa' + else: + raise ValueError('units not allowed: {}'.format(punits)) + + +# def get_energy(energy, style): +# # allowed eV, kcal, kjmol +# eunits = _UNITS_DICT[style]['energy'] +# +# if eunits == 'eV': +# return energy, 'eV' +# elif eunits == 'Kcal/mole': +# +# else: +# raise ValueError('units not allowed: {}'.format(eunits)) + + +def get_units_dict(style, quantities): + """ + + :param style: the unit style set in the lammps input + :type style: str + :param quantities: the quantities to get units for + :type quantities: list + :return: + """ + out_dict = {} + for quantity in quantities: + units = get_style_map(style)[quantity] + if units == "bar": + units = 'kbar' + if quantity == 'energy': + units = 'eV' + out_dict[quantity + "_units"] = units + return out_dict diff --git a/aiida_crystal17/immigration/create_calcjob.py b/aiida_crystal17/immigration/create_calcjob.py new file mode 100644 index 0000000..e05e107 --- /dev/null +++ b/aiida_crystal17/immigration/create_calcjob.py @@ -0,0 +1,94 @@ +# -*- coding: utf-8 -*- +""" +Immigrate a CRYSTAL17 computation that was not run using AiiDa. +""" +import six + +from aiida.common.datastructures import CalcJobState +from aiida.common.folders import Folder, SandboxFolder +from aiida.common.links import LinkType +from aiida.engine import ProcessState +from aiida.engine.utils import instantiate_process +from aiida.manage.manager import get_manager +from aiida.orm import FolderData, RemoteData +from aiida.plugins import CalculationFactory + + +def create_crymain(builder, folder, outfile, remote_path=None): + """Immigrate a main Crystal calculation job that was not run using AiiDa. + + Note, it is intended that this function is used in conjunction with + aiida_crystal17.immigration.create_inputs.populate_builder, to create the builder + + :param builder: a populated builder instance for PwCalculation + :param folder: the folder containing the input and output files + :type folder: aiida.common.folders.Folder or str + :param outfile: the file name of the output file + :type outfile: str + :param remote_path: the path on the remote computer to the run folder + :type remote_path: str or None + + :rtype: aiida.orm.CalcJobNode + + """ + if isinstance(folder, six.string_types): + folder = Folder(folder) + + # initialise calcjob + runner = get_manager().get_runner() + pw_calc_cls = CalculationFactory('crystal17.main') + process = instantiate_process(runner, pw_calc_cls, **builder) + calc_node = process.node + + input_filename = process.metadata.options.input_file_name + output_filename = process.metadata.options.output_main_file_name + + # create retrieved folder + retrieve_list = [input_filename, output_filename] + retrieved_files = FolderData() + + # create input file and add to retrieved + with SandboxFolder() as temp_submission: + process.prepare_for_submission(temp_submission) + inpath = temp_submission.get_abs_path(input_filename) + retrieved_files.put_object_from_file(inpath, input_filename) + + # add output files to retrieved + retrieved_files.put_object_from_file( + folder.get_abs_path(outfile), output_filename) + + # connect and store retrieved folder + retrieved_files.add_incoming(calc_node, link_type=LinkType.CREATE, + link_label=calc_node.link_label_retrieved) + retrieved_files.store() + calc_node.set_retrieve_list(retrieve_list) + + # create and connect remote data folder + if remote_path is not None: + calc_node.set_remote_workdir(remote_path) + remotedata = RemoteData(computer=calc_node.computer, remote_path=remote_path) + remotedata.add_incoming(calc_node, link_type=LinkType.CREATE, + link_label='remote_folder') + remotedata.store() + + # parse output and link outgoing nodes + calc_node.set_state(CalcJobState.PARSING) + with SandboxFolder() as temp_retrieved: + exit_code = process.parse(temp_retrieved.abspath) + process.update_outputs() + + # finalise calc node + calc_node.delete_state() + calc_node.delete_checkpoint() + calc_node.set_process_state(ProcessState.FINISHED) + calc_node.set_exit_status(exit_code.status) + calc_node.set_exit_message(exit_code.message) + calc_node.seal() + + # record that the node was created via immigration + calc_node.set_extra('immigrated', True) + calc_node.set_extra('immigration_mod', __name__) + calc_node.label = "CryMainImmigrant" + calc_node.description = "an immigrated CRYSTAL17 calculation" + + return calc_node diff --git a/aiida_crystal17/immigration/create_inputs.py b/aiida_crystal17/immigration/create_inputs.py index f28f438..c199c8d 100644 --- a/aiida_crystal17/immigration/create_inputs.py +++ b/aiida_crystal17/immigration/create_inputs.py @@ -6,12 +6,17 @@ import ase from aiida.common.exceptions import OutputParsingError +from aiida.common.folders import Folder +from aiida.plugins import DataFactory, CalculationFactory +import six + from aiida_crystal17.parsers.inputd12_read import extract_data from ejplugins.crystal import CrystalOutputPlugin # pylint: disable=too-many-locals -def populate_builder(folder, input_name="main.d12", output_name="main.out", code=None): +def populate_builder(folder, input_name="main.d12", output_name="main.out", + code=None, metadata=None): """ create ``crystal17.main`` input nodes from an existing run NB: none of the nodes are stored, also @@ -19,23 +24,30 @@ def populate_builder(folder, input_name="main.d12", output_name="main.out", code Parameters ---------- - inpath: str - path to .d12 file - outpath: str - path to .out file + folder: aiida.common.folders.Folder or str + folder containing the input and output files + input_name: str + path to .d12 file (in folder) + output_name: str + path to .out file (in folder) + code: str or aiida.orm.nodes.data.code.Code or None + metadata: dict or None + calculation metadata Returns ------- aiida.engine.processes.ProcessBuilder """ - from aiida.plugins import DataFactory, CalculationFactory calc_cls = CalculationFactory('crystal17.main') basis_cls = DataFactory('crystal17.basisset') struct_cls = DataFactory('structure') symmetry_cls = DataFactory('crystal17.symmetry') kind_cls = DataFactory('crystal17.kinds') + if isinstance(folder, six.string_types): + folder = Folder(folder) + with folder.open(input_name, mode='r') as f: d12content = f.read() @@ -98,7 +110,7 @@ def populate_builder(folder, input_name="main.d12", output_name="main.out", code builder = calc_cls.create_builder( param_dict, structure, bases, - symmetry=symmetry, kinds=kinds, code=code) + symmetry=symmetry, kinds=kinds, code=code, metadata=metadata) return builder diff --git a/aiida_crystal17/immigration/cry_main.py b/aiida_crystal17/immigration/cry_main.py deleted file mode 100644 index 96d701f..0000000 --- a/aiida_crystal17/immigration/cry_main.py +++ /dev/null @@ -1,114 +0,0 @@ -"""a workflow to immigrate previously run CRYSTAL17 computations into Aiida""" -import os -import six - -from aiida.orm import CalcJobNode -from aiida.common.links import LinkType -from aiida.orm import FolderData - -from aiida_crystal17.parsers.main_out import parse_main_out -from aiida_crystal17.immigration.create_inputs import populate_builder -from aiida_crystal17.calculations.cry_main import CryMainCalculation - - -def migrate_as_main( - folder, code, input_name="main.d12", output_name="main.out", - resources=(('num_mpiprocs_per_machine', 1), ('num_machines', 1)), - withmpi=False, store_all=False): - """Set docstring here. - - Parameters - ---------- - folder: aiida.orm.FolderData or str - a folder (or absolute path to it) containing the input and output file - code: aiida.orm.Code - input_name="main.d12": str - the file (or object) name of the input file in the folder - output_name="main.out": str - the file (or object) name of the input file in the folder - resources: tuple or dict - mapping of calculation resources used - withmpi: bool - whether mpi was used in the calculation - store_all: bool - whether to store the CalcJobNode and it's outputs and inputs - - Returns - ------- - aiida.orm.CalcJobNode - - """ - # initial calc job setup - calc_node = CalcJobNode() - calc_node.set_process_type("crystal17.main") - calc_node.set_process_state("finished") - calc_node.set_process_label(CryMainCalculation.__name__) - calc_node.set_attribute("immigrated", True) - calc_node.set_options({ - 'resources': dict(resources), - 'withmpi': withmpi, - 'output_main_file_name': output_name, - # 'external_file_name': 'main.gui', - 'input_file_name': input_name, - }) - calc_node.computer = code.computer - - if isinstance(folder, six.string_types): - input_path = os.path.join(folder, input_name) - if not os.path.exists(input_path): - raise IOError("input_path doesn't exist: {}".format(input_path)) - output_path = os.path.join(folder, output_name) - if not os.path.exists(output_path): - raise IOError("output_path doesn't exist: {}".format(output_path)) - folder = FolderData() - folder.put_object_from_file(input_path, input_name) - folder.put_object_from_file(output_path, output_name) - - builder = populate_builder( - folder, input_name=input_name, output_name=output_name, code=code) - - calc_node.add_incoming( - builder.code, LinkType.INPUT_CALC, "code") - calc_node.add_incoming( - builder.structure, LinkType.INPUT_CALC, "structure") - calc_node.add_incoming( - builder.parameters, LinkType.INPUT_CALC, "parameters") - calc_node.add_incoming( - builder.symmetry, LinkType.INPUT_CALC, "symmetry") - if "kinds" in builder: - calc_node.add_incoming( - builder.kinds, LinkType.INPUT_CALC, "kinds") - for key, basisset in builder.basissets.items(): - calc_node.add_incoming( - basisset, LinkType.INPUT_CALC, "basissets__{}".format(key)) - - if store_all: - calc_node.store_all() - - with folder.open(output_name) as file_obj: - parser_result = parse_main_out( - file_obj, - parser_class="CryMainParser", - init_struct=builder.structure, - init_settings=builder.symmetry) - - calc_node.set_exit_status(parser_result.exit_code.status) - if parser_result.exit_code.message is not None: - calc_node.set_exit_message(parser_result.exit_code.message) - - for link_name, node in parser_result.nodes.items(): - node.add_incoming(calc_node, LinkType.CREATE, link_name) - if store_all and not node.is_stored: - node.store() - - folder.add_incoming( - calc_node, LinkType.CREATE, CryMainCalculation.link_label_retrieved) - if store_all and not folder.is_stored: - folder.store() - - calc_node.label = "CryMainImmigrant" - calc_node.description = ( - "an immigrated CRYSTAL17 calculation into the {} format").format( - CryMainCalculation) - - return calc_node diff --git a/aiida_crystal17/immigration/test_immigrate.py b/aiida_crystal17/immigration/test_immigrate.py index 2ddb361..263eb58 100644 --- a/aiida_crystal17/immigration/test_immigrate.py +++ b/aiida_crystal17/immigration/test_immigrate.py @@ -2,40 +2,23 @@ from jsonextended import edict from aiida_crystal17.immigration.create_inputs import populate_builder +from aiida_crystal17.immigration.create_calcjob import create_crymain from aiida_crystal17.tests import TEST_DIR +from aiida_crystal17.tests.utils import get_default_metadata -def test_create_builder(db_test_app): - from aiida.orm import FolderData - inpath = os.path.join(TEST_DIR, "input_files", 'nio_sto3g_afm.crystal.d12') - outpath = os.path.join(TEST_DIR, "output_files", - 'nio_sto3g_afm.crystal.out') +def test_create_builder(db_test_app, data_regression): - folder = FolderData() - folder.put_object_from_file(inpath, "main.d12") - folder.put_object_from_file(outpath, "main.out") + inpath = os.path.join("input_files", 'nio_sto3g_afm.crystal.d12') + outpath = os.path.join("output_files", + 'nio_sto3g_afm.crystal.out') builder = populate_builder( - folder, input_name="main.d12", output_name="main.out") + TEST_DIR, input_name=inpath, output_name=outpath) assert set(builder["basissets"].keys()) == set(["Ni", "O"]) - expected_params = { - 'scf': { - 'single': 'UHF', - 'numerical': { - 'FMIXING': 30 - }, - 'post_scf': ['PPAN'], - 'spinlock': { - 'SPINLOCK': [0, 15] - }, - 'k_points': [8, 8] - }, - 'title': 'NiO Bulk with AFM spin' - } - - assert builder.parameters.get_dict() == expected_params + data_regression.check(builder.parameters.attributes, 'test_create_builder_params') expected_settings = { 'kinds': { @@ -71,66 +54,45 @@ def test_create_builder(db_test_app): expected_settings['operations']) == {} -def test_full_nio_afm(db_test_app): - from aiida.plugins import DataFactory - from aiida_crystal17.immigration.cry_main import migrate_as_main +def test_full_nio_afm(db_test_app, data_regression): - inpath = os.path.join(TEST_DIR, "input_files", 'nio_sto3g_afm.crystal.d12') - outpath = os.path.join(TEST_DIR, "output_files", + inpath = os.path.join("input_files", 'nio_sto3g_afm.crystal.d12') + outpath = os.path.join("output_files", 'nio_sto3g_afm.crystal.out') - folder = DataFactory('folder')() - folder.put_object_from_file(inpath, "main.d12") - folder.put_object_from_file(outpath, "main.out") + code = db_test_app.get_or_create_code('crystal17.main') - node = migrate_as_main( - folder, - db_test_app.get_or_create_code('crystal17.main'), - store_all=True - ) + builder = populate_builder(TEST_DIR, inpath, outpath, code=code, metadata=get_default_metadata()) + node = create_crymain(builder, TEST_DIR, outpath) - print(node.inputs) + data_regression.check(node.attributes) assert set(node.inputs) == set( ['basissets__Ni', 'basissets__O', 'parameters', 'structure', 'symmetry', 'kinds', 'code']) - node.inputs.structure - - print(node.outputs) - assert set(node.outputs) == set( ['results', 'retrieved']) - # assert node.get_attribute("state") == calc_states.FINISHED - -def test_full_mgo_opt(db_test_app): - from aiida.plugins import DataFactory - from aiida_crystal17.immigration.cry_main import migrate_as_main +def test_full_mgo_opt(db_test_app, data_regression): - inpath = os.path.join(TEST_DIR, "input_files", 'mgo_sto3g_opt.crystal.d12') - outpath = os.path.join(TEST_DIR, "output_files", + inpath = os.path.join("input_files", 'mgo_sto3g_opt.crystal.d12') + outpath = os.path.join("output_files", 'mgo_sto3g_opt.crystal.out') - folder = DataFactory('folder')() - folder.put_object_from_file(inpath, "main.d12") - folder.put_object_from_file(outpath, "main.out") - node = migrate_as_main( - folder, + builder = populate_builder( + TEST_DIR, inpath, outpath, db_test_app.get_or_create_code('crystal17.main'), - store_all=True + get_default_metadata() ) + node = create_crymain(builder, TEST_DIR, outpath) - print(node.inputs) + data_regression.check(node.attributes) assert set(node.inputs) == set( ['basissets__Mg', 'basissets__O', 'parameters', 'structure', 'symmetry', 'code']) - node.inputs.structure - - print(node.outputs) - assert set(node.outputs) == set( ['results', 'retrieved', 'structure']) diff --git a/aiida_crystal17/immigration/test_immigrate/test_create_builder_params.yml b/aiida_crystal17/immigration/test_immigrate/test_create_builder_params.yml new file mode 100644 index 0000000..c87732d --- /dev/null +++ b/aiida_crystal17/immigration/test_immigrate/test_create_builder_params.yml @@ -0,0 +1,14 @@ +scf: + k_points: + - 8 + - 8 + numerical: + FMIXING: 30 + post_scf: + - PPAN + single: UHF + spinlock: + SPINLOCK: + - 0 + - 15 +title: NiO Bulk with AFM spin diff --git a/aiida_crystal17/immigration/test_immigrate/test_full_mgo_opt.yml b/aiida_crystal17/immigration/test_immigrate/test_full_mgo_opt.yml new file mode 100644 index 0000000..3a249f2 --- /dev/null +++ b/aiida_crystal17/immigration/test_immigrate/test_full_mgo_opt.yml @@ -0,0 +1,24 @@ +append_text: '' +custom_scheduler_commands: '' +environment_variables: {} +exit_status: 0 +external_file_name: main.gui +import_sys_environment: true +input_file_name: main.d12 +max_wallclock_seconds: 1800 +mpirun_extra_params: [] +output_main_file_name: main.out +parser_name: crystal17.main +prepend_text: '' +process_label: CryMainCalculation +process_state: finished +resources: + num_machines: 1 + num_mpiprocs_per_machine: 1 +retrieve_list: +- main.d12 +- main.out +scheduler_stderr: _scheduler-stderr.txt +scheduler_stdout: _scheduler-stdout.txt +sealed: true +withmpi: false diff --git a/aiida_crystal17/immigration/test_immigrate/test_full_nio_afm.yml b/aiida_crystal17/immigration/test_immigrate/test_full_nio_afm.yml new file mode 100644 index 0000000..3a249f2 --- /dev/null +++ b/aiida_crystal17/immigration/test_immigrate/test_full_nio_afm.yml @@ -0,0 +1,24 @@ +append_text: '' +custom_scheduler_commands: '' +environment_variables: {} +exit_status: 0 +external_file_name: main.gui +import_sys_environment: true +input_file_name: main.d12 +max_wallclock_seconds: 1800 +mpirun_extra_params: [] +output_main_file_name: main.out +parser_name: crystal17.main +prepend_text: '' +process_label: CryMainCalculation +process_state: finished +resources: + num_machines: 1 + num_mpiprocs_per_machine: 1 +retrieve_list: +- main.d12 +- main.out +scheduler_stderr: _scheduler-stderr.txt +scheduler_stdout: _scheduler-stdout.txt +sealed: true +withmpi: false diff --git a/aiida_crystal17/parsers/cry_main.py b/aiida_crystal17/parsers/cry_main.py index d099bb8..27d059d 100644 --- a/aiida_crystal17/parsers/cry_main.py +++ b/aiida_crystal17/parsers/cry_main.py @@ -11,12 +11,7 @@ class CryMainParser(Parser): """ Parser class for parsing (stdout) output of a standard CRYSTAL17 run """ - def _log_scheduler_errors(self, output_folder): - stderr = self.node.get_option("scheduler_stdout") - with output_folder.open(stderr) as handle: - self.logger.warning("{}:\n{}".format(stderr, handle.read())) - - def parse(self, retrieved_temporary_folder, **kwargs): + def parse(self, **kwargs): """ Parse outputs, store results in database. """ @@ -27,7 +22,6 @@ def parse(self, retrieved_temporary_folder, **kwargs): mainout_file = self.node.get_option("output_main_file_name") if mainout_file not in output_folder.list_object_names(): - self._log_scheduler_errors(output_folder) return self.exit_codes.ERROR_OUTPUT_FILE_MISSING # parse the stdout file and add nodes diff --git a/aiida_crystal17/parsers/gui_parse.py b/aiida_crystal17/parsers/gui_parse.py index eed9e4b..06fbd16 100644 --- a/aiida_crystal17/parsers/gui_parse.py +++ b/aiida_crystal17/parsers/gui_parse.py @@ -252,7 +252,6 @@ def gui_file_write(structure_data, symmetry_data=None): def structure_to_symmetry(structure, symprec=1e-5, angle_tolerance=None, as_cartesian=False): """convert a structure data object to a symmetry data dict, - that can be parsed to gui_file_write() Parameters ---------- @@ -269,6 +268,8 @@ def structure_to_symmetry(structure, symprec=1e-5, angle_tolerance=None, Returns ------- dict + keys; 'crystal_type_code', 'centring_code', 'space_group', + 'operations', 'basis' """ structure = convert_structure(structure, "aiida") @@ -276,6 +277,7 @@ def structure_to_symmetry(structure, symprec=1e-5, angle_tolerance=None, space_group = dataset["number"] crystal_type_code = get_crystal_type_code(dataset["hall_number"]) + crystal_type_name = get_crystal_type_name(dataset["hall_number"]) centring_code = get_centering_code(dataset["hall_number"]) operations = [] @@ -289,6 +291,7 @@ def structure_to_symmetry(structure, symprec=1e-5, angle_tolerance=None, data = { "crystal_type_code": crystal_type_code, + "crystal_type_name": crystal_type_name, "centring_code": centring_code, "space_group": space_group, "operations": operations, @@ -299,7 +302,7 @@ def structure_to_symmetry(structure, symprec=1e-5, angle_tolerance=None, def get_crystal_type_code(hall_number): - """get crystal centering codes, to convert from primitive to conventional + """get crystal type code, denoting the crystal system Parameters ---------- @@ -307,7 +310,7 @@ def get_crystal_type_code(hall_number): Returns ------- - centering_code: int + crystal_type_code: int """ sg_number = spglib.get_spacegroup_type(hall_number)["number"] @@ -315,6 +318,22 @@ def get_crystal_type_code(hall_number): return CRYSTAL_TYPE_TO_NUM_MAP[crystal_type] +def get_crystal_type_name(hall_number): + """get crystal type code, denoting the crystal system + + Parameters + ---------- + hall_number: int + + Returns + ------- + crystal_type_name: str + + """ + sg_number = spglib.get_spacegroup_type(hall_number)["number"] + return get_crystal_system_name(sg_number) + + def get_centering_code(hall_number): """get crystal centering codes, to convert from primitive to conventional diff --git a/aiida_crystal17/parsers/main_out.py b/aiida_crystal17/parsers/main_out.py index 101f1fd..8d2abb3 100644 --- a/aiida_crystal17/parsers/main_out.py +++ b/aiida_crystal17/parsers/main_out.py @@ -13,7 +13,9 @@ class OutputNodes(Mapping): - + """ + a mapping of output nodes, with attribute access + """ def __init__(self): self._dict = { "results": None, @@ -65,7 +67,7 @@ def __len__(self): class ParserResult(object): def __init__(self): - self.exit_code = ExitCode() + self.exit_code = ExitCode() # initialises as exit_code = 0 self.nodes = OutputNodes() @@ -75,12 +77,13 @@ def parse_main_out(fileobj, parser_class, init_settings=None): """ parse the main output file and create the required output nodes - :param abs_path: absolute path of stdout file + :param fileobj: handle to main output file :param parser_class: a string denoting the parser class :param init_struct: input structure :param init_settings: input structure settings :return parse_result + """ parser_result = ParserResult() exit_codes = CryMainCalculation.exit_codes @@ -204,13 +207,13 @@ def _extract_symmetry(final_data, init_settings, param_data, # parser_result.success = False else: from aiida.plugins import DataFactory - SymmetryData = DataFactory('crystal17.symmetry') + symmetry_data_cls = DataFactory('crystal17.symmetry') data_dict = { "operations": final_data["primitive_symmops"], "basis": "fractional", "hall_number": None } - parser_result.nodes.symmetry = SymmetryData(data=data_dict) + parser_result.nodes.symmetry = symmetry_data_cls(data=data_dict) else: param_data["parser_errors"].append( "primitive symmops were not found in the output file") diff --git a/aiida_crystal17/symmetry/symmetry.py b/aiida_crystal17/symmetry/symmetry.py index e4c0ab9..75c3f74 100644 --- a/aiida_crystal17/symmetry/symmetry.py +++ b/aiida_crystal17/symmetry/symmetry.py @@ -465,6 +465,100 @@ def operations_cart_to_frac(operations, lattice): return frac_ops +def operation_to_affine(operation): + """ create a 4x4 affine transformation matrix, + from a flattened symmetry operation + + Parameters + ---------- + operation: list + representing symmetry operation as a flattened list; + (r00, r01, r02, r10, r11, r12, r20, r21, r22, t0, t1, t2) + + Returns + ------- + list: + 4x4 array + + """ + if not len(operation) == 12: + raise ValueError("operation should be of length 12") + affine_matrix = np.eye(4) + affine_matrix[0:3][:, 0:3] = [ + operation[0:3], operation[3:6], operation[6:9]] + affine_matrix[0:3][:, 3] = operation[9:12] + return affine_matrix + + +def affine_to_operation(affine_matrix): + """ create a flattened symmetry operation, + from a 4x4 affine transformation matrix + + Parameters + ---------- + affine_matrix: list + 4x4 affine transformation + + Returns + ------- + list: + representing symmetry operation as a flattened list; + (r00, r01, r02, r10, r11, r12, r20, r21, r22, t0, t1, t2) + + """ + affine_matrix = np.array(affine_matrix) + rotation = affine_matrix[0:3][:, 0:3].flatten().tolist() + translation = affine_matrix[0:3][:, 3].tolist() + return rotation + translation + + +def generate_full_symmops(operations, tolerance=0.3): + """Recursive algorithm to permute through all possible combinations of the + initially supplied symmetry operations to arrive at a complete set of + operations mapping a single atom to all other equivalent atoms in the + point group. This assumes that the initial number already uniquely + identifies all operations. + + adapted from pymatgen.symmetry.analyzer.generate_full_symmops + + Parameters + ---------- + operations: list + Nx9 representing symmetry operation as a flattened list; + (r00, r01, r02, r10, r11, r12, r20, r21, r22, t0, t1, t2) + tolerance : float + Distance tolerance to consider sites as symmetrically equivalent + + Parameters + ---------- + list + Nx9 representing symmetry operation as a flattened list; + (r00, r01, r02, r10, r11, r12, r20, r21, r22, t0, t1, t2) + + """ + unitary = np.eye(4) + generators = [operation_to_affine(op) for op in operations + if not np.allclose(operation_to_affine(op), unitary)] + if not generators: + # C1 symmetry breaks assumptions in the algorithm afterwards + return operations + else: + full = list(generators) + + for g in full: + for s in generators: + op = np.dot(g, s) + d = np.abs(full - op) < tolerance + if not np.any(np.all(np.all(d, axis=2), axis=1)): + full.append(op) + + d = np.abs(full - unitary) < tolerance + if not np.any(np.all(np.all(d, axis=2), axis=1)): + full.append(unitary) + + return [affine_to_operation(op2) for op2 in full] + + def convert_structure(structure, out_type): """convert an AiiDA, ASE or dict object to another type @@ -477,16 +571,23 @@ def convert_structure(structure, out_type): """ from aiida.plugins import DataFactory from aiida.orm.nodes.data.structure import Site, Kind - StructureData = DataFactory('structure') + structure_data_cls = DataFactory('structure') if isinstance(structure, dict): if "symbols" in structure and "atomic_numbers" not in structure: structure["atomic_numbers"] = symbols2numbers(structure["symbols"]) + if ("fcoords" in structure and "lattice" in structure and "ccoords" not in structure): + structure["ccoords"] = frac_to_cartesian( + structure["lattice"], structure["fcoords"]) + required_keys = ["pbc", "lattice", "ccoords", "atomic_numbers"] + if not set(structure.keys()).issuperset(required_keys): + raise AssertionError( + "dict keys are not a superset of: {}".format(required_keys)) if out_type == "dict": if isinstance(structure, dict): return structure - if isinstance(structure, StructureData): + if isinstance(structure, structure_data_cls): return structure_to_dict(structure) if isinstance(structure, Atoms): return { @@ -500,7 +601,7 @@ def convert_structure(structure, out_type): elif out_type == "ase": if isinstance(structure, Atoms): return structure - if isinstance(structure, StructureData): + if isinstance(structure, structure_data_cls): return structure.get_ase() if isinstance(structure, dict): return Atoms( @@ -511,13 +612,13 @@ def convert_structure(structure, out_type): tags=structure.get("equivalent", None)) raise TypeError("structure: {}".format(structure)) elif out_type == "aiida": - if isinstance(structure, StructureData): + if isinstance(structure, structure_data_cls): return structure if isinstance(structure, Atoms): - return StructureData(ase=structure) + return structure_data_cls(ase=structure) if isinstance(structure, dict): if structure.get("kinds") is not None: - struct = StructureData(cell=structure['lattice']) + struct = structure_data_cls(cell=structure['lattice']) struct.set_pbc(structure["pbc"]) for kind, ccoord in zip(structure["kinds"], structure['ccoords']): @@ -535,7 +636,7 @@ def convert_structure(structure, out_type): positions=structure["ccoords"], pbc=structure["pbc"], tags=structure.get("equivalent", None)) - return StructureData(ase=atoms) + return structure_data_cls(ase=atoms) raise ValueError("out_type: {}".format(out_type)) diff --git a/aiida_crystal17/tests/gulp_input_files/FeCrOSCH.reaxff b/aiida_crystal17/tests/gulp_input_files/FeCrOSCH.reaxff new file mode 100644 index 0000000..6882db7 --- /dev/null +++ b/aiida_crystal17/tests/gulp_input_files/FeCrOSCH.reaxff @@ -0,0 +1,298 @@ +Reactive MD-force field: Cr/O/Fe/S/C/H force field 2014 +39 ! Number of general parameters +50.0000 !Overcoordination parameter +9.5469 !Overcoordination parameter +26.5405 !Valency angle conjugation parameter +1.7224 !Triple bond stabilisation parameter +6.8702 !Triple bond stabilisation parameter +60.4850 !C2-correction +1.0588 !Undercoordination parameter +4.6000 !Triple bond stabilisation parameter +12.1176 !Undercoordination parameter +13.3056 !Undercoordination parameter +-70.5044 !Triple bond stabilization energy +0.0000 !Lower Taper-radius +10.0000 !Upper Taper-radius +2.8793 !Not used +33.8667 !Valency undercoordination +6.0891 !Valency angle/lone pair parameter +1.0563 !Valency angle +2.0384 !Valency angle parameter +6.1431 !Not used +6.9290 !Double bond/angle parameter +0.3989 !Double bond/angle parameter: overcoord +3.9954 !Double bond/angle parameter: overcoord +-2.4837 !Not used +5.7796 !Torsion/BO parameter +10.0000 !Torsion overcoordination +1.9487 !Torsion overcoordination +-1.2327 !Conjugation 0 (not used) +2.1645 !Conjugation +1.5591 !vdWaals shielding +0.1000 !Cutoff for bond order (*100) +2.1365 !Valency angle conjugation parameter +0.6991 !Overcoordination parameter +50.0000 !Overcoordination parameter +1.8512 !Valency/lone pair parameter +0.5000 !Not used +20.0000 !Not used +5.0000 !Molecular energy (not used) +0.0000 !Molecular energy (not used) +2.6962 !Valency angle conjugation parameter +7 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# +alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. +cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. +ov/un;val1;n.u.;val3,vval4 +C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000 +9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000 +1.2114 0.0000 202.5551 8.9539 34.9289 13.5366 0.8563 0.0000 +-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 +H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 +8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 +-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 +-19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 +O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 +9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 +0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 +-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 +Fe 1.9029 3.0000 55.8450 2.0990 0.1181 0.4744 -1.6836 3.0000 +10.8548 2.6084 3.0000 0.0000 18.3725 1.7785 8.6281 0.0000 +-1.2000 0.0000 102.1000 25.3430 10.1260 0.7590 0.8563 0.0000 +-16.0573 2.6997 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000 +S 1.8328 2.0000 32.0600 1.8815 0.3236 0.7530 1.6468 6.0000 +9.0000 4.9055 4.0000 30.0000 112.1416 6.5745 9.0000 2.0000 +1.0000 3.4994 65.0000 12.0000 22.1978 15.3230 0.9745 0.0000 +-15.7363 2.8802 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 +Cr 1.8921 6.0000 51.9962 2.3712 0.2336 0.5639 -1.6836 6.0000 +10.3177 2.8702 6.0000 0.0000 18.3190 1.4546 8.9500 0.0000 +-1.2000 0.0000 102.1000 25.3430 10.1260 0.7590 0.8563 0.0000 +-11.1953 2.6997 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000 +X -0.1000 2.0000 1.0080 2.0000 0.0000 0.0100 -0.1000 6.0000 +10.0000 2.5000 4.0000 0.0000 0.0000 5.00009999.9999 0.0000 +-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 +-11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000 +21 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 +pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr +1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147 +0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000 +1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652 +5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000 +2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 +6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 +1 3 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000 +0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 0.0000 0.0000 +2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 +1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 +3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 +0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 +1 4 109.5214 0.0000 0.0000 0.6663 -0.3000 1.0000 36.0000 0.0100 +1.0648 -0.3500 15.0000 1.0000 -0.1512 4.1708 1.0000 0.0000 +2 4 78.2669 0.0000 0.0000 0.4668 0.0000 1.0000 6.0000 0.1766 +0.5673 1.0000 0.0000 1.0000 -0.1543 5.4965 0.0000 0.0000 +3 4 67.5128 0.0000 0.0000 0.1301 -0.3000 0.0000 36.0000 0.0852 +1.0000 -0.3500 15.0000 1.0000 -0.0629 7.1208 0.0000 0.0000 +4 4 41.4611 0.0000 0.0000 0.2931 -0.2000 0.0000 16.0000 0.2682 +0.6294 -0.2000 15.0000 1.0000 -0.0512 6.8013 0.0000 0.0000 +1 5 192.1462 90.5383 55.2528 -0.5652 -0.5211 1.0000 18.9617 0.1958 +2.0000 -0.1016 13.8750 1.0000 -0.1579 5.5813 1.0000 0.0000 +2 5 188.3744 0.0000 0.0000 -0.6562 0.0000 1.0000 6.0000 0.3870 +11.8360 1.0000 0.0000 1.0000 -0.0762 5.0961 1.0000 0.0000 +3 5 107.2917 202.9813 40.0000 0.4728 -0.2406 1.0000 22.1005 0.0500 +0.6528 -0.3341 7.9877 1.0000 -0.0909 6.9512 1.0000 0.0000 +4 5 75.5280 0.0000 0.0000 -0.4815 -0.3390 0.0000 16.0000 0.1769 +0.2800 -0.1838 15.0000 1.0000 -0.0758 6.3424 0.0000 0.0000 +5 5 86.8868 69.1367 0.0000 -0.9993 -0.4781 1.0000 17.8574 0.0999 +0.2799 -0.1677 8.2557 1.0000 -0.1131 6.1440 1.0000 0.0000 +2 6 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000 +0.3000 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000 +3 6 114.0666 0.0000 0.0000 0.2305 -0.3000 1.0000 36.0000 0.6591 +0.5793 -0.3500 15.0000 1.0000 -0.1989 4.8803 1.0000 0.0000 +5 6 88.6258 0.0000 0.0000 0.6879 -0.3891 1.0000 36.0000 0.0835 +0.2900 -0.2339 12.1279 1.0000 -0.1166 5.6660 1.0000 0.0000 +6 6 57.5947 0.0000 0.0000 -1.0000 -0.3000 0.0000 16.0000 0.0100 +0.0842 -0.3000 16.0000 1.0000 -0.1098 5.3349 0.0000 0.0000 +4 6 41.4444 0.0000 0.0000 0.9374 -0.1000 0.0000 16.0000 0.0106 +0.2209 -0.2000 15.0000 1.0000 -0.0925 6.1220 0.0000 0.0000 +1 6 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000 +0.3000 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000 +15 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 +1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000 +1 3 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637 +2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 +1 4 0.4204 1.4900 11.0144 1.4071 -1.0000 -1.0000 +2 4 0.0200 1.9451 10.8595 1.4157 -1.0000 -1.0000 +3 4 0.1000 1.8000 9.1989 1.7050 -1.0000 -1.0000 +1 5 0.3314 1.7976 10.5605 1.6918 1.4000 -1.0000 +2 5 0.1020 1.7528 9.6276 1.3714 -1.0000 -1.0000 +3 5 0.2832 1.8196 10.2295 1.4502 1.4557 -1.0000 +4 5 0.0854 1.7474 12.7924 1.9838 -1.0000 -1.0000 +2 6 0.1000 1.5000 11.0000 -1.0000 -1.0000 -1.0000 +3 6 0.0582 1.7000 11.6513 1.5924 -1.0000 -1.0000 +5 6 0.2523 1.9844 10.1396 1.8938 -1.0000 -1.0000 +4 6 0.3236 2.1670 10.1297 1.9025 -1.0000 -1.0000 +1 6 0.1000 1.5000 11.0000 -1.0000 -1.0000 -1.0000 +120 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 +1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244 +1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255 +2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500 +1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 +1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 +2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 +1 1 3 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338 +3 1 3 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392 +1 3 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096 +1 3 3 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777 +3 3 3 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783 +2 1 3 65.0000 16.3141 5.2730 0.0000 0.4448 0.0000 1.4077 +1 3 2 70.1101 13.1217 4.4734 0.0000 0.8433 0.0000 3.0000 +2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 +2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 +1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 +2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 +3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 +1 4 1 0.1000 42.2980 0.3169 0.0000 1.1069 0.0000 2.3466 +1 1 4 74.8790 30.0000 2.0000 0.0000 2.0334 0.0000 1.0928 +1 4 4 47.9341 1.0246 7.9341 0.0000 2.8853 0.0000 1.0000 +4 1 4 33.2812 34.6443 3.0111 0.0000 0.1701 0.0000 1.0510 +2 4 2 20.3683 0.0100 2.2825 0.0000 0.7660 0.0000 1.3788 +2 2 4 0.0000 0.0100 1.0568 0.0000 1.8595 0.0000 3.6142 +4 2 4 0.0000 10.4428 7.9607 0.0000 2.3717 0.0000 1.1970 +2 4 4 48.4128 4.0632 0.6773 0.0000 2.2274 0.0000 1.8605 +2 1 4 2.6539 32.1638 0.9167 0.0000 0.0240 0.0000 1.1158 +1 4 2 42.7140 0.1451 0.2500 0.0000 0.0851 0.0000 2.8955 +1 2 4 0.0000 0.0100 2.2066 0.0000 1.9789 0.0000 1.4466 +1 3 4 90.0000 42.4716 6.6776 0.0000 2.4560 0.0000 1.6221 +3 1 4 54.6900 12.6123 2.3543 0.0000 2.0000 0.0000 1.2513 +1 4 3 38.2755 19.3103 0.1151 0.0000 0.7569 0.0000 2.3113 +2 3 4 26.0012 49.6772 0.0500 0.0000 1.1589 0.0000 1.0000 +3 2 4 0.0000 0.0100 3.2567 0.0000 2.0582 0.0000 1.3513 +2 4 3 38.5594 11.2599 0.1898 0.0000 0.1904 0.0000 1.4041 +4 3 4 63.0740 14.8127 2.9929 0.0000 0.7552 0.0000 1.3634 +3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351 +3 4 3 76.5431 0.0583 0.0500 0.0000 0.4968 0.0000 2.2792 +3 4 4 69.4895 5.7742 8.0001 0.0000 1.7794 0.0000 2.7889 +5 5 5 84.2345 15.5790 3.7715 0.0000 1.3066 0.0000 1.6270 +2 5 2 90.0601 42.2756 0.5302 0.0000 0.3707 0.0000 1.0071 +2 5 5 66.1035 8.0885 1.0424 0.0000 0.7355 0.0000 3.0000 +1 1 5 71.4462 27.2223 6.7228 0.0000 0.0050 0.0000 2.6454 +1 5 1 92.6710 15.6798 3.1104 0.0000 0.3458 0.0000 2.3207 +2 1 5 43.6595 11.8933 0.5449 0.0000 0.0050 0.0000 1.9326 +1 5 2 99.1897 14.1666 2.5588 0.0000 0.3542 0.0000 2.5990 +1 5 5 89.3910 5.0000 7.0000 0.0000 1.0050 0.0000 1.5000 +3 5 3 83.5231 37.5859 0.9881 -0.0100 1.4725 0.0000 1.0641 +1 5 3 79.9791 29.5117 7.0000 0.0000 0.0050 0.0000 1.2255 +1 3 5 83.1032 23.4174 0.7741 0.0000 1.2168 0.0000 2.7365 +3 3 5 60.2631 30.0701 2.1707 0.0000 1.3323 0.0000 1.0192 +3 5 5 55.9402 38.2990 3.6930 0.0000 2.2673 0.0000 1.0000 +2 3 5 35.9099 19.1501 1.9918 0.0000 0.9342 0.0000 2.7883 +1 2 5 0.0000 0.2500 6.0000 0.0000 0.0000 0.0000 1.0400 +3 2 5 0.0000 1.0000 6.0000 0.0000 0.0000 0.0000 1.0400 +5 2 5 0.0000 7.5000 2.0000 0.0000 0.0000 0.0000 1.0400 +5 4 5 0.2000 7.5083 1.3736 0.0000 0.0412 0.0000 1.8149 +4 5 4 100.0000 9.2519 0.7752 0.0000 0.1221 0.0000 2.2142 +4 4 5 33.4003 16.6274 0.1076 0.0000 0.0825 0.0000 1.0000 +4 5 5 77.0475 7.4569 4.9579 0.0000 0.7548 0.0000 2.3345 +2 5 4 84.8837 16.4865 0.8240 0.5000 0.5428 0.0000 1.1398 +4 2 5 0.0000 10.0000 1.0000 0.5000 0.2500 0.0000 1.5000 +3 4 5 29.3282 8.1452 2.8121 0.0000 0.2287 0.0000 1.9412 +4 3 5 4.8461 5.5458 2.9681 0.0000 1.0491 0.0000 1.4836 +3 5 4 89.9073 7.0973 1.3919 0.0000 0.8210 0.0000 2.9921 +3 6 3 63.9878 12.9742 3.0000 0.0000 0.5058 0.0000 3.0000 +6 3 6 54.9212 26.4957 1.1780 0.0000 2.0000 0.0000 2.2398 +3 3 6 44.9499 30.0000 4.2281 0.0000 1.6672 0.0000 1.2000 +3 6 6 51.2416 17.2148 0.3698 0.0000 1.5585 0.0000 1.5755 +2 3 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +2 6 3 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +3 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 6 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 6 2 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +6 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 2 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +5 6 5 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0000 +6 5 6 87.7418 23.5125 2.9950 0.0000 0.5199 0.0000 1.6571 +5 5 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0000 +5 6 6 50.5809 19.2597 0.3584 0.0000 0.2153 0.0000 1.6345 +2 5 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 5 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +5 3 5 76.3546 40.0000 3.3161 0.0005 1.9473 0.0000 1.0000 +4 3 6 61.0461 0.2600 1.3988 0.0000 0.9535 0.0000 3.0000 +3 6 4 44.3862 26.6099 2.0221 0.0000 1.9212 0.0000 3.0000 +3 4 6 41.9243 20.0000 2.9881 0.0000 1.2678 0.0000 2.6481 +3 6 5 19.4072 10.4590 2.8285 0.0000 1.0074 0.0000 2.3949 +3 5 6 83.6415 19.7500 2.9247 0.0000 1.9437 0.0000 1.0348 +5 3 6 89.6617 15.3276 2.7567 0.0000 1.6031 0.0000 1.0781 +5 4 6 0.2000 7.5083 1.3736 0.0000 0.0412 0.0000 1.8149 +4 6 5 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0000 +4 5 6 93.8709 16.3822 1.8851 0.0000 0.3210 0.0000 1.9357 +1 4 5 60.3275 30.0000 1.0871 0.0000 1.3106 0.0000 1.6977 +1 5 4 67.5806 21.4421 0.9049 0.0000 0.7789 0.0000 1.2000 +4 1 5 89.6657 30.0000 3.0000 0.0000 2.0000 0.0000 1.2000 +1 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 6 2 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +2 1 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +1 6 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 6 1 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +6 1 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 1 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +1 6 3 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +3 1 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +1 3 6 63.7706 34.5234 0.9493 0.0000 2.4647 0.0000 1.7747 +1 6 4 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 4 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +4 1 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 6 4 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 4 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +4 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 6 2 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 1 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +1 5 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +1 6 5 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +5 1 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +2 6 5 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +2 5 6 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0500 +5 2 6 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500 +38 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n +1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000 +1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000 +2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000 +1 1 1 3 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000 +2 1 1 3 1.9159 19.8113 0.7914 -4.6995 -1.0000 0.0000 0.0000 +3 1 1 3 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000 +1 1 3 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000 +1 1 3 2 1.2044 80.0000 -0.3139 -6.1481 -1.0000 0.0000 0.0000 +2 1 3 1 -2.5000 31.0191 0.6165 -2.7733 -2.9807 0.0000 0.0000 +2 1 3 2 -2.4875 70.8145 0.7582 -4.2274 -3.0000 0.0000 0.0000 +2 1 3 3 -1.4383 80.0000 1.0000 -3.6877 -2.8000 0.0000 0.0000 +3 1 3 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000 +3 1 3 2 -2.5000 70.3345 -1.0000 -5.5315 -3.0000 0.0000 0.0000 +3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000 +1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000 +1 3 3 2 -2.5000 0.1181 0.0268 -5.4085 -2.9498 0.0000 0.0000 +2 3 3 2 0.1995 5.0000 0.2000 -2.6000 0.0000 0.0000 0.0000 +1 3 3 3 0.4118 0.5219 0.9706 -2.5004 -0.9972 0.0000 0.0000 +2 3 3 3 0.1000 43.1840 0.5000 -6.6539 0.0000 0.0000 0.0000 +3 3 3 3 0.1000 1.0000 0.1000 -2.5000 -0.9000 0.0000 0.0000 +0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 +0 1 1 0 0.0000 50.0000 0.3000 -4.0000 0.0000 0.0000 0.0000 +0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 +1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000 +2 1 4 4 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000 +0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +5 5 5 5 2.4661 71.9719 0.0100 -8.0000 0.0000 0.0000 0.0000 +2 5 5 2 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000 +2 3 5 3 2.5000 2.5000 0.2237 -10.0000 0.0000 0.0000 0.0000 +0 1 5 0 0.5000 50.0000 0.5000 -10.0000 0.0000 0.0000 0.0000 +0 3 5 0 0.5000 50.0000 0.5000 -8.0000 0.0000 0.0000 0.0000 +3 5 5 5 0.2500 90.0000 0.5000 -6.0000 0.0000 0.0000 0.0000 +3 5 5 3 0.2500 90.0000 0.5000 -6.0000 0.0000 0.0000 0.0000 +1 5 5 1 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000 +1 5 5 2 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000 +2 5 5 2 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000 +4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 +3 2 3 2.1200 -3.5800 1.4500 19.5000 +3 2 5 2.5000 -1.0000 1.4500 19.5000 +5 2 3 2.5000 -1.0000 1.4500 19.5000 +5 2 5 2.5000 -2.0000 1.4500 19.5000 diff --git a/aiida_crystal17/tests/gulp_input_files/__init__.py b/aiida_crystal17/tests/gulp_input_files/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/tests/gulp_input_files/opt_reaxff_pyrite.gin b/aiida_crystal17/tests/gulp_input_files/opt_reaxff_pyrite.gin new file mode 100644 index 0000000..3f5ff97 --- /dev/null +++ b/aiida_crystal17/tests/gulp_input_files/opt_reaxff_pyrite.gin @@ -0,0 +1,223 @@ +optimise verb conp cg + +title +the title +end + +# Geometry +name main-geometry +vectors +5.380000 0.000000 0.000000 +0.000000 5.380000 0.000000 +0.000000 0.000000 5.380000 +cartesian +Fe core 0.000000 0.000000 0.000000 +S core 1.818440 1.818440 1.818440 +symmetry_cell cubic +symmetry_operator +-1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.00000 +symmetry_operator +-1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 1.00000 0.50000 +symmetry_operator + 1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.50000 +symmetry_operator + 1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.00000 +symmetry_operator +-1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.00000 +symmetry_operator +-1.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.50000 +symmetry_operator + 1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.50000 +symmetry_operator + 0.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 1.00000 0.00000 + 1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.00000 +-1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.50000 + 1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.50000 +-1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.50000 +-1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 1.00000 0.50000 + 1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.00000 +-1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.00000 + 1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 1.00000 0.00000 + 1.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 0.00000 0.00000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.00000 +-1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.00000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.00000 +-1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 1.00000 0.00000 + 1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 1.00000 0.50000 +-1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.50000 + 1.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.50000 + 1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.00000 +symmetry_operator + 0.00000 0.00000 1.00000 0.50000 +-1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.00000 + +# Force Field +# +# ReaxFF force field +# +# Original paper: +# +# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, +# J. Phys. Chem. A, 105, 9396-9409 (2001) +# +# Parameters description: +# +# Reactive MD-force field: Cr/O/Fe/S/C/H force field 2014# (Filtered by: [u'Fe', u'S']) +# +# Cutoffs for VDW & Coulomb terms +# +reaxFFvdwcutoff 10.0000 +reaxFFqcutoff 10.0000 +# +# Bond order threshold - check anglemin as this is cutof2 given in control file +# +reaxFFtol 0.0010000000 0.0010000000 0.0000010000 0.0100000000 7.5000000000 0.0000000010 +# +# Species independent parameters +# +reaxff0_bond 50.000000 9.546900 +reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 +reaxff0_valence 33.866700 1.851200 1.056300 2.038400 +reaxff0_penalty 6.929000 0.398900 3.995400 +reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 +reaxff0_vdw 1.559100 +reaxff0_lonepair 6.089100 +# +# Species parameters +# +reaxff1_radii +Fe core 1.9029 -1.6836 -1.2000 +S core 1.8328 1.6468 0.0000 +reaxff1_valence +Fe core 3.0000 6.0000 3.0000 3.0000 +S core 2.0000 6.2998 6.0000 4.0000 +reaxff1_over +Fe core 10.1260 25.3430 0.7590 -16.0573 +S core 22.1978 12.0000 15.3230 -15.7363 +reaxff1_under kcal +Fe core 0.0000 +S core 30.0000 +reaxff1_lonepair kcal +Fe core 0.0000 0.0000 +S core 2.0000 3.4994 +reaxff1_angle +Fe core 2.6997 2.5791 +S core 2.8802 2.8793 +reaxff1_morse kcal +Fe core 10.8548 0.1181 2.0990 2.6084 +S core 9.0000 0.3236 1.8815 4.9055 +# +# Element parameters +# +reaxff_chi +Fe core 1.7785 +S core 6.5745 +reaxff_mu +Fe core 8.6281 +S core 9.0000 +reaxff_gamma +Fe core 0.4744 +S core 0.7530 +# +# Bond parameters +# +reaxff2_bo over bo13 +S core S core -0.1131 6.1440 -0.1677 8.2557 0.0000 17.8574 +reaxff2_bo +Fe core Fe core -0.0512 6.8013 -0.2000 15.0000 0.0000 16.0000 +Fe core S core -0.0758 6.3424 -0.1838 15.0000 0.0000 16.0000 +reaxff2_bond kcal +Fe core Fe core 41.4611 0.0000 0.0000 0.2931 0.6294 +Fe core S core 75.5280 0.0000 0.0000 -0.4815 0.2800 +S core S core 86.8868 69.1367 0.0000 -0.9993 0.2799 +reaxff2_over +Fe core Fe core 0.2682 +Fe core S core 0.1769 +S core S core 0.0999 +reaxff2_morse kcal +Fe core S core 0.0854 12.7924 1.7474 1.9838 -1.0000 -1.0000 +# +# Angle parameters +# +reaxff3_angle kcal +S core S core S core 84.2345 15.5790 3.7715 1.6270 1.3066 +Fe core S core S core 0.2000 7.5083 1.3736 1.8149 0.0412 +S core Fe core Fe core 100.0000 9.2519 0.7752 2.2142 0.1221 +Fe core Fe core S core 33.4003 16.6274 0.1076 1.0000 0.0825 +S core Fe core S core 77.0475 7.4569 4.9579 2.3345 0.7548 +reaxff3_penalty kcal +S core S core S core 0.0000 +Fe core S core S core 0.0000 +S core Fe core Fe core 0.0000 +Fe core Fe core S core 0.0000 +S core Fe core S core 0.0000 +# +# Hydrogen bond parameters +# +# +# Torsion parameters +# +reaxff4_torsion kcal +S core S core S core S core 2.4661 71.9719 0.0100 -8.0000 0.0000 + +# Other Options +maxcyc opt 50000 + +# External Outputs +output cif main diff --git a/aiida_crystal17/tests/gulp_input_files/optimize_lj_pyrite.gin b/aiida_crystal17/tests/gulp_input_files/optimize_lj_pyrite.gin new file mode 100644 index 0000000..aa27dc2 --- /dev/null +++ b/aiida_crystal17/tests/gulp_input_files/optimize_lj_pyrite.gin @@ -0,0 +1,33 @@ +optimise verb conp cg + +# Geometry +name main-geometry +vectors +5.380000 0.000000 0.000000 +0.000000 5.380000 0.000000 +0.000000 0.000000 5.380000 +cartesian +Fe core 0.000000 0.000000 0.000000 +Fe core 2.690000 0.000000 2.690000 +Fe core 0.000000 2.690000 2.690000 +Fe core 2.690000 2.690000 0.000000 +S core 1.818440 1.818440 1.818440 +S core 3.561560 3.561560 3.561560 +S core 0.871560 3.561560 4.508440 +S core 4.508440 1.818440 0.871560 +S core 3.561560 4.508440 0.871560 +S core 1.818440 0.871560 4.508440 +S core 4.508440 0.871560 3.561560 +S core 0.871560 4.508440 1.818440 + +# Force Field +lennard 12 6 +Fe Fe 1.0 1.0 12.0 +Fe S 1.0 1.0 12.0 +S S 1.0 1.0 12.0 + +# Other Options +maxcyc opt 100 + +# External Outputs +output cif output.cif diff --git a/aiida_crystal17/tests/gulp_input_files/single_lj_pyrite.gin b/aiida_crystal17/tests/gulp_input_files/single_lj_pyrite.gin new file mode 100644 index 0000000..3e11e28 --- /dev/null +++ b/aiida_crystal17/tests/gulp_input_files/single_lj_pyrite.gin @@ -0,0 +1,27 @@ +verb + +# Geometry +name main-geometry +vectors +5.380000 0.000000 0.000000 +0.000000 5.380000 0.000000 +0.000000 0.000000 5.380000 +cartesian +Fe core 0.000000 0.000000 0.000000 +Fe core 2.690000 0.000000 2.690000 +Fe core 0.000000 2.690000 2.690000 +Fe core 2.690000 2.690000 0.000000 +S core 1.818440 1.818440 1.818440 +S core 3.561560 3.561560 3.561560 +S core 0.871560 3.561560 4.508440 +S core 4.508440 1.818440 0.871560 +S core 3.561560 4.508440 0.871560 +S core 1.818440 0.871560 4.508440 +S core 4.508440 0.871560 3.561560 +S core 0.871560 4.508440 1.818440 + +# Force Field +lennard 12 6 +Fe Fe 1.0 1.0 12.0 +Fe S 1.0 1.0 12.0 +S S 1.0 1.0 12.0 diff --git a/aiida_crystal17/tests/gulp_input_files/single_reaxff_pyrite.gin b/aiida_crystal17/tests/gulp_input_files/single_reaxff_pyrite.gin new file mode 100644 index 0000000..89dbf07 --- /dev/null +++ b/aiida_crystal17/tests/gulp_input_files/single_reaxff_pyrite.gin @@ -0,0 +1,220 @@ +verb + +# Geometry +name main-geometry +vectors +5.380000 0.000000 0.000000 +0.000000 5.380000 0.000000 +0.000000 0.000000 5.380000 +cartesian +Fe core 0.000000 0.000000 0.000000 +S core 1.818440 1.818440 1.818440 +symmetry_cell cubic +symmetry_operator +-1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.00000 +symmetry_operator +-1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 1.00000 0.50000 +symmetry_operator + 1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.50000 +symmetry_operator + 1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.00000 +symmetry_operator +-1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.00000 +symmetry_operator +-1.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.50000 +symmetry_operator + 1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.50000 +symmetry_operator + 0.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 1.00000 0.00000 + 1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.00000 +-1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.50000 + 1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.50000 +-1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.50000 +-1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 1.00000 0.50000 + 1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.00000 +-1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.00000 + 1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 1.00000 0.00000 + 1.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 0.00000 0.00000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.00000 +-1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.00000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.00000 +-1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 1.00000 0.00000 + 1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 1.00000 0.50000 +-1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.50000 + 1.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.50000 + 1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.00000 +symmetry_operator + 0.00000 0.00000 1.00000 0.50000 +-1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.00000 + +# Force Field +# +# ReaxFF force field +# +# Original paper: +# +# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, +# J. Phys. Chem. A, 105, 9396-9409 (2001) +# +# Parameters description: +# +# Reactive MD-force field: Cr/O/Fe/S/C/H force field 2014# (Filtered by: [u'Fe', u'S']) +# +# Cutoffs for VDW & Coulomb terms +# +reaxFFvdwcutoff 10.0000 +reaxFFqcutoff 10.0000 +# +# Bond order threshold - check anglemin as this is cutof2 given in control file +# +reaxFFtol 0.0010000000 0.0010000000 0.0000010000 0.0100000000 7.5000000000 0.0000000010 +# +# Species independent parameters +# +reaxff0_bond 50.000000 9.546900 +reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 +reaxff0_valence 33.866700 1.851200 1.056300 2.038400 +reaxff0_penalty 6.929000 0.398900 3.995400 +reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 +reaxff0_vdw 1.559100 +reaxff0_lonepair 6.089100 +# +# Species parameters +# +reaxff1_radii +Fe core 1.9029 -1.6836 -1.2000 +S core 1.8328 1.6468 0.0000 +reaxff1_valence +Fe core 3.0000 6.0000 3.0000 3.0000 +S core 2.0000 6.2998 6.0000 4.0000 +reaxff1_over +Fe core 10.1260 25.3430 0.7590 -16.0573 +S core 22.1978 12.0000 15.3230 -15.7363 +reaxff1_under kcal +Fe core 0.0000 +S core 30.0000 +reaxff1_lonepair kcal +Fe core 0.0000 0.0000 +S core 2.0000 3.4994 +reaxff1_angle +Fe core 2.6997 2.5791 +S core 2.8802 2.8793 +reaxff1_morse kcal +Fe core 10.8548 0.1181 2.0990 2.6084 +S core 9.0000 0.3236 1.8815 4.9055 +# +# Element parameters +# +reaxff_chi +Fe core 1.7785 +S core 6.5745 +reaxff_mu +Fe core 8.6281 +S core 9.0000 +reaxff_gamma +Fe core 0.4744 +S core 0.7530 +# +# Bond parameters +# +reaxff2_bo over bo13 +S core S core -0.1131 6.1440 -0.1677 8.2557 0.0000 17.8574 +reaxff2_bo +Fe core Fe core -0.0512 6.8013 -0.2000 15.0000 0.0000 16.0000 +Fe core S core -0.0758 6.3424 -0.1838 15.0000 0.0000 16.0000 +reaxff2_bond kcal +Fe core Fe core 41.4611 0.0000 0.0000 0.2931 0.6294 +Fe core S core 75.5280 0.0000 0.0000 -0.4815 0.2800 +S core S core 86.8868 69.1367 0.0000 -0.9993 0.2799 +reaxff2_over +Fe core Fe core 0.2682 +Fe core S core 0.1769 +S core S core 0.0999 +reaxff2_morse kcal +Fe core S core 0.0854 12.7924 1.7474 1.9838 -1.0000 -1.0000 +# +# Angle parameters +# +reaxff3_angle kcal +S core S core S core 84.2345 15.5790 3.7715 1.6270 1.3066 +Fe core S core S core 0.2000 7.5083 1.3736 1.8149 0.0412 +S core Fe core Fe core 100.0000 9.2519 0.7752 2.2142 0.1221 +Fe core Fe core S core 33.4003 16.6274 0.1076 1.0000 0.0825 +S core Fe core S core 77.0475 7.4569 4.9579 2.3345 0.7548 +reaxff3_penalty kcal +S core S core S core 0.0000 +Fe core S core S core 0.0000 +S core Fe core Fe core 0.0000 +Fe core Fe core S core 0.0000 +S core Fe core S core 0.0000 +# +# Hydrogen bond parameters +# +# +# Torsion parameters +# +reaxff4_torsion kcal +S core S core S core S core 2.4661 71.9719 0.0100 -8.0000 0.0000 + +# Other Options + + +# External Outputs + +#---END--- \ No newline at end of file diff --git a/aiida_crystal17/tests/gulp_output_files/__init__.py b/aiida_crystal17/tests/gulp_output_files/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/tests/gulp_output_files/empty_error.gout b/aiida_crystal17/tests/gulp_output_files/empty_error.gout new file mode 100644 index 0000000..fd3e0da --- /dev/null +++ b/aiida_crystal17/tests/gulp_output_files/empty_error.gout @@ -0,0 +1,18 @@ +******************************************************************************** +* GENERAL UTILITY LATTICE PROGRAM * +* Julian Gale * +* Curtin Institute for Computation * +* Department of Chemistry * +* Curtin University, Western Australia * +******************************************************************************** +* Version = 4.5.3 * Last modified = 19th April 2017 * +******************************************************************************** + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!! ERROR : input file is empty +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + Program terminated by processor 0 in getkeyword + diff --git a/aiida_crystal17/tests/gulp_output_files/opt_reaxff_pyrite.cif b/aiida_crystal17/tests/gulp_output_files/opt_reaxff_pyrite.cif new file mode 100644 index 0000000..d038606 --- /dev/null +++ b/aiida_crystal17/tests/gulp_output_files/opt_reaxff_pyrite.cif @@ -0,0 +1,33 @@ +data_main-geometry + +_audit_creation_method 'generated by GULP' + +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 +_symmetry_cell_setting triclinic + +_cell_length_a 5.4913 +_cell_length_b 5.4913 +_cell_length_c 5.4913 +_cell_angle_alpha 90.0000 +_cell_angle_beta 90.0000 +_cell_angle_gamma 90.0000 + +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy + Fe 0.00000 0.00000 0.00000 1.0000 + Fe 0.50000 0.00000 0.50000 1.0000 + Fe 0.50000 0.50000 0.00000 1.0000 + Fe 0.00000 0.50000 0.50000 1.0000 + S 0.39853 0.39853 0.39853 1.0000 + S 0.60147 0.60147 0.60147 1.0000 + S 0.10147 0.60147 0.89853 1.0000 + S 0.89853 0.39853 0.10147 1.0000 + S 0.89853 0.10147 0.60147 1.0000 + S 0.10147 0.89853 0.39853 1.0000 + S 0.60147 0.89853 0.10147 1.0000 + S 0.39853 0.10147 0.89853 1.0000 diff --git a/aiida_crystal17/tests/gulp_output_files/opt_reaxff_pyrite.gout b/aiida_crystal17/tests/gulp_output_files/opt_reaxff_pyrite.gout new file mode 100644 index 0000000..1aa651c --- /dev/null +++ b/aiida_crystal17/tests/gulp_output_files/opt_reaxff_pyrite.gout @@ -0,0 +1,11508 @@ +******************************************************************************** +* GENERAL UTILITY LATTICE PROGRAM * +* Julian Gale * +* Curtin Institute for Computation * +* Department of Chemistry * +* Curtin University, Western Australia * +******************************************************************************** +* Version = 4.5.3 * Last modified = 19th April 2017 * +******************************************************************************** + + ReaxFF: Bond order cutoffs: + + Species number = 1 4.04098 + Species number = 2 4.04098 + + +* optimise - perform optimisation run * +* conp - constant pressure calculation * +******************************************************************************** +* the title * +******************************************************************************** + + + Job Started at 11:16.08 24th September 2018 + + Number of CPUs = 1 + + + Total number of configurations input = 1 + +******************************************************************************** +* Input for Configuration = 1 : main-geometry * +******************************************************************************** + + Formula = Fe4S8 + + Number of irreducible atoms/shells = 2 + + + Total number atoms/shells = 12 + + Dimensionality = 3 : Bulk + + + Cell type = Cubic + + Number of symmetry operators = 24 + +-------------------------------------------------------------------------------- + Operator : Rotation matrix : Translation vector +-------------------------------------------------------------------------------- + 1 1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.000000 + 2 -1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.000000 + 3 -1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.500000 + 4 1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.500000 + 5 1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.000000 + 6 -1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.000000 + 7 -1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.500000 + 8 1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.500000 + 9 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000000 0.000000 + 10 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.000000 + -1.000000 0.000000 0.000000 0.000000 + 11 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.500000 + 1.000000 0.000000 0.000000 0.000000 + 12 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.500000 + -1.000000 0.000000 0.000000 0.000000 + 13 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.500000 + -1.000000 0.000000 0.000000 0.500000 + 14 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.500000 + 1.000000 0.000000 0.000000 0.500000 + 15 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.000000 + -1.000000 0.000000 0.000000 0.500000 + 16 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.000000 + 1.000000 0.000000 0.000000 0.500000 + 17 0.000000 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.000000 + 18 0.000000 0.000000 -1.000000 0.000000 + -1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.000000 + 19 0.000000 0.000000 -1.000000 0.000000 + -1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.500000 + 20 0.000000 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.500000 + 21 0.000000 0.000000 1.000000 0.500000 + -1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.500000 + 22 0.000000 0.000000 -1.000000 0.500000 + 1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.500000 + 23 0.000000 0.000000 -1.000000 0.500000 + 1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.000000 + 24 0.000000 0.000000 1.000000 0.500000 + -1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.000000 +-------------------------------------------------------------------------------- + + Cartesian lattice vectors (Angstroms) : + + 5.380000 0.000000 0.000000 + 0.000000 5.380000 0.000000 + 0.000000 0.000000 5.380000 + + Cell parameters (Angstroms/Degrees): + + a = 5.3800 alpha = 90.0000 + b = 5.3800 beta = 90.0000 + c = 5.3800 gamma = 90.0000 + + Initial cell volume = 155.720872 Angs**3 + + Temperature of configuration = 0.000 K + + Pressure of configuration = 0.000 GPa + + Fractional coordinates of asymmetric unit : + +-------------------------------------------------------------------------------- + No. Atomic x y z Charge Occupancy + Label (Frac) (Frac) (Frac) (e) (Frac) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.00000 1.000000 + 2 S c 0.338000 * 0.338000 0.338000 0.00000 1.000000 +-------------------------------------------------------------------------------- + + + Constraints : + +-------------------------------------------------------------------------------- + Constraint no. Unconstrained Constrained Coefficient Offset + Variable Variable +-------------------------------------------------------------------------------- + 1 2 x 2 y 1.00000 0.0000 + 2 2 x 2 z 1.00000 0.0000 +-------------------------------------------------------------------------------- + + +******************************************************************************** +* General input information * +******************************************************************************** + + Species output for all configurations : + +-------------------------------------------------------------------------------- + Species Type Atomic Atomic Charge Radii (Angs) Library + Number Mass (e) Cova Ionic VDW Symbol +-------------------------------------------------------------------------------- + Fe Core 26 55.85 0.000000 1.340 0.000 2.000 + S Core 16 32.07 0.000000 1.020 0.000 1.700 +-------------------------------------------------------------------------------- + + + Lattice summation method = Ewald (3-D) + = Parry (2-D) + = Saunders et al (1-D) + Accuracy factor for lattice sums = 12.000 + + + Time limit = Infinity + + ReaxFF: Bond order cutoffs: + + Species number = 1 4.04098 + Species number = 2 4.04098 + + + + Maximum range for interatomic potentials = 100000.000000 Angstroms + + ReaxFF forcefield to be used + + ReaxFF Coulomb cutoff = 10.0000 Ang + ReaxFF VDW cutoff = 10.0000 Ang + ReaxFF H-bond cutoff = 7.5000 Ang + + ReaxFF pairwise bond order threshold = 0.00100000000000 + ReaxFF angle/torsion bond order threshold = 0.00100000000000 + ReaxFF bond order double product threshold = 0.00000100000000 + ReaxFF bond order triple product threshold = 0.00000000000000 + ReaxFF hydrogen-bond bond order threshold = 0.01000000000000 + + +******************************************************************************** +* Output for configuration 1 : main-geometry * +******************************************************************************** + + + Increasing maxneigh to 26 + + ReaxFF: Delta and Bond Order prime: + + 1 2.764770 2 0.0024 2 0.0024 2 0.0024 2 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.2404 6 0.2404 7 0.0108 7 0.8651 8 0.8651 8 0.0108 + 9 0.0108 9 0.8651 10 0.8651 10 0.0108 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 2 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.2404 8 0.2404 + 9 0.8651 9 0.0108 10 0.0108 10 0.8651 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 3 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.0108 7 0.8651 + 8 0.8651 8 0.0108 9 0.2404 10 0.2404 11 0.8651 11 0.0108 + 12 0.0108 12 0.8651 + 4 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 3 0.0024 3 0.0024 3 0.0024 3 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.8651 7 0.0108 + 8 0.0108 8 0.8651 9 0.0108 9 0.8651 10 0.8651 10 0.0108 + 11 0.2404 12 0.2404 + 5 2.093572 1 0.2404 2 0.8651 2 0.0108 3 0.8651 3 0.0108 4 0.8651 + 4 0.0108 6 0.0873 7 0.0097 7 0.0097 8 0.1800 8 0.1800 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 6 2.093572 1 0.2404 2 0.0108 2 0.8651 3 0.0108 3 0.8651 4 0.0108 + 4 0.8651 5 0.0873 7 0.1800 7 0.1800 8 0.0097 8 0.0097 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 7 2.093572 1 0.0108 1 0.8651 2 0.2404 3 0.0108 3 0.8651 4 0.8651 + 4 0.0108 5 0.0097 5 0.0097 6 0.1800 6 0.1800 8 0.0873 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 8 2.093572 1 0.8651 1 0.0108 2 0.2404 3 0.8651 3 0.0108 4 0.0108 + 4 0.8651 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.0873 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 9 2.093572 1 0.0108 1 0.8651 2 0.8651 2 0.0108 3 0.2404 4 0.0108 + 4 0.8651 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 10 0.0873 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 10 2.093572 1 0.8651 1 0.0108 2 0.0108 2 0.8651 3 0.2404 4 0.8651 + 4 0.0108 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.0873 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 11 2.093572 1 0.0108 1 0.8651 2 0.0108 2 0.8651 3 0.8651 3 0.0108 + 4 0.2404 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 9 0.0097 9 0.0097 10 0.1800 + 10 0.1800 12 0.0873 + 12 2.093572 1 0.8651 1 0.0108 2 0.8651 2 0.0108 3 0.0108 3 0.8651 + 4 0.2404 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.1800 9 0.1800 10 0.0097 + 10 0.0097 11 0.0873 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0024 2 0.0024 2 0.0024 2 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.2404 6 0.2404 7 0.0108 7 0.8651 8 0.8651 8 0.0108 + 9 0.0108 9 0.8651 10 0.8651 10 0.0108 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 2 1 0.0024 1 0.0024 1 0.0024 1 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.2404 8 0.2404 + 9 0.8651 9 0.0108 10 0.0108 10 0.8651 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 3 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.0108 7 0.8651 + 8 0.8651 8 0.0108 9 0.2404 10 0.2404 11 0.8651 11 0.0108 + 12 0.0108 12 0.8651 + 4 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 3 0.0024 3 0.0024 3 0.0024 3 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.8651 7 0.0108 + 8 0.0108 8 0.8651 9 0.0108 9 0.8651 10 0.8651 10 0.0108 + 11 0.2404 12 0.2404 + 5 1 0.2404 2 0.8651 2 0.0108 3 0.8651 3 0.0108 4 0.8651 + 4 0.0108 6 0.0873 7 0.0097 7 0.0097 8 0.1800 8 0.1800 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 6 1 0.2404 2 0.0108 2 0.8651 3 0.0108 3 0.8651 4 0.0108 + 4 0.8651 5 0.0873 7 0.1800 7 0.1800 8 0.0097 8 0.0097 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 7 1 0.0108 1 0.8651 2 0.2404 3 0.0108 3 0.8651 4 0.8651 + 4 0.0108 5 0.0097 5 0.0097 6 0.1800 6 0.1800 8 0.0873 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 8 1 0.8651 1 0.0108 2 0.2404 3 0.8651 3 0.0108 4 0.0108 + 4 0.8651 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.0873 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 9 1 0.0108 1 0.8651 2 0.8651 2 0.0108 3 0.2404 4 0.0108 + 4 0.8651 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 10 0.0873 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 10 1 0.8651 1 0.0108 2 0.0108 2 0.8651 3 0.2404 4 0.8651 + 4 0.0108 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.0873 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 11 1 0.0108 1 0.8651 2 0.0108 2 0.8651 3 0.8651 3 0.0108 + 4 0.2404 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 9 0.0097 9 0.0097 10 0.1800 + 10 0.1800 12 0.0873 + 12 1 0.8651 1 0.0108 2 0.8651 2 0.0108 3 0.0108 3 0.8651 + 4 0.2404 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.1800 9 0.1800 10 0.0097 + 10 0.0097 11 0.0873 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.764770 2 0.0024 2 0.0024 2 0.0024 2 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.2404 6 0.2404 7 0.0108 7 0.8651 8 0.8651 8 0.0108 + 9 0.0108 9 0.8651 10 0.8651 10 0.0108 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 2 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.2404 8 0.2404 + 9 0.8651 9 0.0108 10 0.0108 10 0.8651 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 3 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.0108 7 0.8651 + 8 0.8651 8 0.0108 9 0.2404 10 0.2404 11 0.8651 11 0.0108 + 12 0.0108 12 0.8651 + 4 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 3 0.0024 3 0.0024 3 0.0024 3 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.8651 7 0.0108 + 8 0.0108 8 0.8651 9 0.0108 9 0.8651 10 0.8651 10 0.0108 + 11 0.2404 12 0.2404 + 5 1.466869 1 0.2404 2 0.8651 2 0.0108 3 0.8651 3 0.0108 4 0.8651 + 4 0.0108 6 0.0426 7 0.0048 7 0.0048 8 0.0879 8 0.0879 + 9 0.0048 9 0.0048 10 0.0879 10 0.0879 11 0.0048 11 0.0048 + 12 0.0879 12 0.0879 + 6 1.466869 1 0.2404 2 0.0108 2 0.8651 3 0.0108 3 0.8651 4 0.0108 + 4 0.8651 5 0.0426 7 0.0879 7 0.0879 8 0.0048 8 0.0048 + 9 0.0879 9 0.0879 10 0.0048 10 0.0048 11 0.0879 11 0.0879 + 12 0.0048 12 0.0048 + 7 1.466869 1 0.0108 1 0.8651 2 0.2404 3 0.0108 3 0.8651 4 0.8651 + 4 0.0108 5 0.0048 5 0.0048 6 0.0879 6 0.0879 8 0.0426 + 9 0.0048 9 0.0048 10 0.0879 10 0.0879 11 0.0048 11 0.0048 + 12 0.0879 12 0.0879 + 8 1.466869 1 0.8651 1 0.0108 2 0.2404 3 0.8651 3 0.0108 4 0.0108 + 4 0.8651 5 0.0879 5 0.0879 6 0.0048 6 0.0048 7 0.0426 + 9 0.0879 9 0.0879 10 0.0048 10 0.0048 11 0.0879 11 0.0879 + 12 0.0048 12 0.0048 + 9 1.466869 1 0.0108 1 0.8651 2 0.8651 2 0.0108 3 0.2404 4 0.0108 + 4 0.8651 5 0.0048 5 0.0048 6 0.0879 6 0.0879 7 0.0048 + 7 0.0048 8 0.0879 8 0.0879 10 0.0426 11 0.0048 11 0.0048 + 12 0.0879 12 0.0879 + 10 1.466869 1 0.8651 1 0.0108 2 0.0108 2 0.8651 3 0.2404 4 0.8651 + 4 0.0108 5 0.0879 5 0.0879 6 0.0048 6 0.0048 7 0.0879 + 7 0.0879 8 0.0048 8 0.0048 9 0.0426 11 0.0879 11 0.0879 + 12 0.0048 12 0.0048 + 11 1.466869 1 0.0108 1 0.8651 2 0.0108 2 0.8651 3 0.8651 3 0.0108 + 4 0.2404 5 0.0048 5 0.0048 6 0.0879 6 0.0879 7 0.0048 + 7 0.0048 8 0.0879 8 0.0879 9 0.0048 9 0.0048 10 0.0879 + 10 0.0879 12 0.0426 + 12 1.466869 1 0.8651 1 0.0108 2 0.8651 2 0.0108 3 0.0108 3 0.8651 + 4 0.2404 5 0.0879 5 0.0879 6 0.0048 6 0.0048 7 0.0879 + 7 0.0879 8 0.0048 8 0.0048 9 0.0879 9 0.0879 10 0.0048 + 10 0.0048 11 0.0426 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999998 + 6 0.999998 + 7 0.999998 + 8 0.999998 + 9 0.999998 + 10 0.999998 + 11 0.999998 + 12 0.999998 + + + ReaxFF : Energy contributions: + + E(bond) = -78.23660866 eV = -1804.1674905 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399347 eV = 27.9951750 kcal + E(over) = 12.78993990 eV = 294.9411301 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 16.69159999 eV = 384.9149723 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 2.37222583 eV = 54.7044766 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 6.41369507 eV = 147.9023739 kcal + E(coulomb) = -3.34422152 eV = -77.1190860 kcal + E(self) = -0.10608718 eV = -2.4464129 kcal + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = 0.00000000 eV + ReaxFF force field = -42.20546311 eV + Monopole - monopole (real) = 0.00000000 eV + Monopole - monopole (recip)= 0.00000000 eV + Monopole - monopole (total)= 0.00000000 eV +-------------------------------------------------------------------------------- + Total lattice energy = -42.20546311 eV +-------------------------------------------------------------------------------- + Total lattice energy = -4072.1820 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + + Number of variables = 7 + + Maximum number of calculations = 50000 + Maximum Hessian update interval = 10 + Maximum step size = 1.000000000 + Maximum parameter tolerance = 0.000010000 + Maximum function tolerance = 0.000010000 + Maximum gradient tolerance = 0.001000000 + Maximum gradient component = 0.010000000 + + Symmetry constrained optimisation + + Cell parameters to be optimised using strains + + Newton-Raphson optimiser to be used + + BFGS hessian update to be used + + Start of bulk optimisation : + + + ReaxFF: Delta and Bond Order prime: + + 1 2.764770 2 0.0024 2 0.0024 2 0.0024 2 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.2404 6 0.2404 7 0.0108 7 0.8651 8 0.8651 8 0.0108 + 9 0.0108 9 0.8651 10 0.8651 10 0.0108 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 2 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.2404 8 0.2404 + 9 0.8651 9 0.0108 10 0.0108 10 0.8651 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 3 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.0108 7 0.8651 + 8 0.8651 8 0.0108 9 0.2404 10 0.2404 11 0.8651 11 0.0108 + 12 0.0108 12 0.8651 + 4 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 3 0.0024 3 0.0024 3 0.0024 3 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.8651 7 0.0108 + 8 0.0108 8 0.8651 9 0.0108 9 0.8651 10 0.8651 10 0.0108 + 11 0.2404 12 0.2404 + 5 2.093572 1 0.2404 2 0.8651 2 0.0108 3 0.8651 3 0.0108 4 0.8651 + 4 0.0108 6 0.0873 7 0.0097 7 0.0097 8 0.1800 8 0.1800 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 6 2.093572 1 0.2404 2 0.0108 2 0.8651 3 0.0108 3 0.8651 4 0.0108 + 4 0.8651 5 0.0873 7 0.1800 7 0.1800 8 0.0097 8 0.0097 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 7 2.093572 1 0.0108 1 0.8651 2 0.2404 3 0.0108 3 0.8651 4 0.8651 + 4 0.0108 5 0.0097 5 0.0097 6 0.1800 6 0.1800 8 0.0873 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 8 2.093572 1 0.8651 1 0.0108 2 0.2404 3 0.8651 3 0.0108 4 0.0108 + 4 0.8651 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.0873 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 9 2.093572 1 0.0108 1 0.8651 2 0.8651 2 0.0108 3 0.2404 4 0.0108 + 4 0.8651 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 10 0.0873 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 10 2.093572 1 0.8651 1 0.0108 2 0.0108 2 0.8651 3 0.2404 4 0.8651 + 4 0.0108 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.0873 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 11 2.093572 1 0.0108 1 0.8651 2 0.0108 2 0.8651 3 0.8651 3 0.0108 + 4 0.2404 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 9 0.0097 9 0.0097 10 0.1800 + 10 0.1800 12 0.0873 + 12 2.093572 1 0.8651 1 0.0108 2 0.8651 2 0.0108 3 0.0108 3 0.8651 + 4 0.2404 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.1800 9 0.1800 10 0.0097 + 10 0.0097 11 0.0873 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0024 2 0.0024 2 0.0024 2 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.2404 6 0.2404 7 0.0108 7 0.8651 8 0.8651 8 0.0108 + 9 0.0108 9 0.8651 10 0.8651 10 0.0108 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 2 1 0.0024 1 0.0024 1 0.0024 1 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.2404 8 0.2404 + 9 0.8651 9 0.0108 10 0.0108 10 0.8651 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 3 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.0108 7 0.8651 + 8 0.8651 8 0.0108 9 0.2404 10 0.2404 11 0.8651 11 0.0108 + 12 0.0108 12 0.8651 + 4 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 3 0.0024 3 0.0024 3 0.0024 3 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.8651 7 0.0108 + 8 0.0108 8 0.8651 9 0.0108 9 0.8651 10 0.8651 10 0.0108 + 11 0.2404 12 0.2404 + 5 1 0.2404 2 0.8651 2 0.0108 3 0.8651 3 0.0108 4 0.8651 + 4 0.0108 6 0.0873 7 0.0097 7 0.0097 8 0.1800 8 0.1800 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 6 1 0.2404 2 0.0108 2 0.8651 3 0.0108 3 0.8651 4 0.0108 + 4 0.8651 5 0.0873 7 0.1800 7 0.1800 8 0.0097 8 0.0097 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 7 1 0.0108 1 0.8651 2 0.2404 3 0.0108 3 0.8651 4 0.8651 + 4 0.0108 5 0.0097 5 0.0097 6 0.1800 6 0.1800 8 0.0873 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 8 1 0.8651 1 0.0108 2 0.2404 3 0.8651 3 0.0108 4 0.0108 + 4 0.8651 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.0873 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 9 1 0.0108 1 0.8651 2 0.8651 2 0.0108 3 0.2404 4 0.0108 + 4 0.8651 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 10 0.0873 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 10 1 0.8651 1 0.0108 2 0.0108 2 0.8651 3 0.2404 4 0.8651 + 4 0.0108 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.0873 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 11 1 0.0108 1 0.8651 2 0.0108 2 0.8651 3 0.8651 3 0.0108 + 4 0.2404 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 9 0.0097 9 0.0097 10 0.1800 + 10 0.1800 12 0.0873 + 12 1 0.8651 1 0.0108 2 0.8651 2 0.0108 3 0.0108 3 0.8651 + 4 0.2404 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.1800 9 0.1800 10 0.0097 + 10 0.0097 11 0.0873 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.764770 2 0.0024 2 0.0024 2 0.0024 2 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.2404 6 0.2404 7 0.0108 7 0.8651 8 0.8651 8 0.0108 + 9 0.0108 9 0.8651 10 0.8651 10 0.0108 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 2 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.2404 8 0.2404 + 9 0.8651 9 0.0108 10 0.0108 10 0.8651 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 3 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.0108 7 0.8651 + 8 0.8651 8 0.0108 9 0.2404 10 0.2404 11 0.8651 11 0.0108 + 12 0.0108 12 0.8651 + 4 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 3 0.0024 3 0.0024 3 0.0024 3 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.8651 7 0.0108 + 8 0.0108 8 0.8651 9 0.0108 9 0.8651 10 0.8651 10 0.0108 + 11 0.2404 12 0.2404 + 5 1.466869 1 0.2404 2 0.8651 2 0.0108 3 0.8651 3 0.0108 4 0.8651 + 4 0.0108 6 0.0426 7 0.0048 7 0.0048 8 0.0879 8 0.0879 + 9 0.0048 9 0.0048 10 0.0879 10 0.0879 11 0.0048 11 0.0048 + 12 0.0879 12 0.0879 + 6 1.466869 1 0.2404 2 0.0108 2 0.8651 3 0.0108 3 0.8651 4 0.0108 + 4 0.8651 5 0.0426 7 0.0879 7 0.0879 8 0.0048 8 0.0048 + 9 0.0879 9 0.0879 10 0.0048 10 0.0048 11 0.0879 11 0.0879 + 12 0.0048 12 0.0048 + 7 1.466869 1 0.0108 1 0.8651 2 0.2404 3 0.0108 3 0.8651 4 0.8651 + 4 0.0108 5 0.0048 5 0.0048 6 0.0879 6 0.0879 8 0.0426 + 9 0.0048 9 0.0048 10 0.0879 10 0.0879 11 0.0048 11 0.0048 + 12 0.0879 12 0.0879 + 8 1.466869 1 0.8651 1 0.0108 2 0.2404 3 0.8651 3 0.0108 4 0.0108 + 4 0.8651 5 0.0879 5 0.0879 6 0.0048 6 0.0048 7 0.0426 + 9 0.0879 9 0.0879 10 0.0048 10 0.0048 11 0.0879 11 0.0879 + 12 0.0048 12 0.0048 + 9 1.466869 1 0.0108 1 0.8651 2 0.8651 2 0.0108 3 0.2404 4 0.0108 + 4 0.8651 5 0.0048 5 0.0048 6 0.0879 6 0.0879 7 0.0048 + 7 0.0048 8 0.0879 8 0.0879 10 0.0426 11 0.0048 11 0.0048 + 12 0.0879 12 0.0879 + 10 1.466869 1 0.8651 1 0.0108 2 0.0108 2 0.8651 3 0.2404 4 0.8651 + 4 0.0108 5 0.0879 5 0.0879 6 0.0048 6 0.0048 7 0.0879 + 7 0.0879 8 0.0048 8 0.0048 9 0.0426 11 0.0879 11 0.0879 + 12 0.0048 12 0.0048 + 11 1.466869 1 0.0108 1 0.8651 2 0.0108 2 0.8651 3 0.8651 3 0.0108 + 4 0.2404 5 0.0048 5 0.0048 6 0.0879 6 0.0879 7 0.0048 + 7 0.0048 8 0.0879 8 0.0879 9 0.0048 9 0.0048 10 0.0879 + 10 0.0879 12 0.0426 + 12 1.466869 1 0.8651 1 0.0108 2 0.8651 2 0.0108 3 0.0108 3 0.8651 + 4 0.2404 5 0.0879 5 0.0879 6 0.0048 6 0.0048 7 0.0879 + 7 0.0879 8 0.0048 8 0.0048 9 0.0879 9 0.0879 10 0.0048 + 10 0.0048 11 0.0426 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999998 + 6 0.999998 + 7 0.999998 + 8 0.999998 + 9 0.999998 + 10 0.999998 + 11 0.999998 + 12 0.999998 + + + ReaxFF : Energy contributions: + + E(bond) = -78.23660866 eV = -1804.1674905 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399347 eV = 27.9951750 kcal + E(over) = 12.78993990 eV = 294.9411301 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 16.69159999 eV = 384.9149723 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 2.37222583 eV = 54.7044766 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 6.41369507 eV = 147.9023739 kcal + E(coulomb) = -3.34422152 eV = -77.1190860 kcal + E(self) = -0.10608718 eV = -2.4464129 kcal + Cycle: 0 Energy: -42.205463 Gnorm: 5.057967 CPU: 0.040 + ** Cosine = 1.000000 + + ReaxFF: Delta and Bond Order prime: + + 1 2.674575 2 0.0018 2 0.0018 2 0.0018 2 0.0018 3 0.0018 3 0.0018 + 3 0.0018 3 0.0018 4 0.0018 4 0.0018 4 0.0018 4 0.0018 + 5 0.2087 6 0.2087 7 0.0116 7 0.8610 8 0.8610 8 0.0116 + 9 0.0116 9 0.8610 10 0.8610 10 0.0116 11 0.0116 11 0.8610 + 12 0.8610 12 0.0116 + 2 2.674575 1 0.0018 1 0.0018 1 0.0018 1 0.0018 3 0.0018 3 0.0018 + 3 0.0018 3 0.0018 4 0.0018 4 0.0018 4 0.0018 4 0.0018 + 5 0.8610 5 0.0116 6 0.0116 6 0.8610 7 0.2087 8 0.2087 + 9 0.8610 9 0.0116 10 0.0116 10 0.8610 11 0.0116 11 0.8610 + 12 0.8610 12 0.0116 + 3 2.674575 1 0.0018 1 0.0018 1 0.0018 1 0.0018 2 0.0018 2 0.0018 + 2 0.0018 2 0.0018 4 0.0018 4 0.0018 4 0.0018 4 0.0018 + 5 0.8610 5 0.0116 6 0.0116 6 0.8610 7 0.0116 7 0.8610 + 8 0.8610 8 0.0116 9 0.2087 10 0.2087 11 0.8610 11 0.0116 + 12 0.0116 12 0.8610 + 4 2.674575 1 0.0018 1 0.0018 1 0.0018 1 0.0018 2 0.0018 2 0.0018 + 2 0.0018 2 0.0018 3 0.0018 3 0.0018 3 0.0018 3 0.0018 + 5 0.8610 5 0.0116 6 0.0116 6 0.8610 7 0.8610 7 0.0116 + 8 0.0116 8 0.8610 9 0.0116 9 0.8610 10 0.8610 10 0.0116 + 11 0.2087 12 0.2087 + 5 1.970350 1 0.2087 2 0.8610 2 0.0116 3 0.8610 3 0.0116 4 0.8610 + 4 0.0116 6 0.1112 7 0.0091 7 0.0091 8 0.1630 8 0.1630 + 9 0.0091 9 0.0091 10 0.1630 10 0.1630 11 0.0091 11 0.0091 + 12 0.1630 12 0.1630 + 6 1.970350 1 0.2087 2 0.0116 2 0.8610 3 0.0116 3 0.8610 4 0.0116 + 4 0.8610 5 0.1112 7 0.1630 7 0.1630 8 0.0091 8 0.0091 + 9 0.1630 9 0.1630 10 0.0091 10 0.0091 11 0.1630 11 0.1630 + 12 0.0091 12 0.0091 + 7 1.970350 1 0.0116 1 0.8610 2 0.2087 3 0.0116 3 0.8610 4 0.8610 + 4 0.0116 5 0.0091 5 0.0091 6 0.1630 6 0.1630 8 0.1112 + 9 0.0091 9 0.0091 10 0.1630 10 0.1630 11 0.0091 11 0.0091 + 12 0.1630 12 0.1630 + 8 1.970350 1 0.8610 1 0.0116 2 0.2087 3 0.8610 3 0.0116 4 0.0116 + 4 0.8610 5 0.1630 5 0.1630 6 0.0091 6 0.0091 7 0.1112 + 9 0.1630 9 0.1630 10 0.0091 10 0.0091 11 0.1630 11 0.1630 + 12 0.0091 12 0.0091 + 9 1.970350 1 0.0116 1 0.8610 2 0.8610 2 0.0116 3 0.2087 4 0.0116 + 4 0.8610 5 0.0091 5 0.0091 6 0.1630 6 0.1630 7 0.0091 + 7 0.0091 8 0.1630 8 0.1630 10 0.1112 11 0.0091 11 0.0091 + 12 0.1630 12 0.1630 + 10 1.970350 1 0.8610 1 0.0116 2 0.0116 2 0.8610 3 0.2087 4 0.8610 + 4 0.0116 5 0.1630 5 0.1630 6 0.0091 6 0.0091 7 0.1630 + 7 0.1630 8 0.0091 8 0.0091 9 0.1112 11 0.1630 11 0.1630 + 12 0.0091 12 0.0091 + 11 1.970350 1 0.0116 1 0.8610 2 0.0116 2 0.8610 3 0.8610 3 0.0116 + 4 0.2087 5 0.0091 5 0.0091 6 0.1630 6 0.1630 7 0.0091 + 7 0.0091 8 0.1630 8 0.1630 9 0.0091 9 0.0091 10 0.1630 + 10 0.1630 12 0.1112 + 12 1.970350 1 0.8610 1 0.0116 2 0.8610 2 0.0116 3 0.0116 3 0.8610 + 4 0.2087 5 0.1630 5 0.1630 6 0.0091 6 0.0091 7 0.1630 + 7 0.1630 8 0.0091 8 0.0091 9 0.1630 9 0.1630 10 0.0091 + 10 0.0091 11 0.1112 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0018 2 0.0018 2 0.0018 2 0.0018 3 0.0018 3 0.0018 + 3 0.0018 3 0.0018 4 0.0018 4 0.0018 4 0.0018 4 0.0018 + 5 0.2087 6 0.2087 7 0.0116 7 0.8610 8 0.8610 8 0.0116 + 9 0.0116 9 0.8610 10 0.8610 10 0.0116 11 0.0116 11 0.8610 + 12 0.8610 12 0.0116 + 2 1 0.0018 1 0.0018 1 0.0018 1 0.0018 3 0.0018 3 0.0018 + 3 0.0018 3 0.0018 4 0.0018 4 0.0018 4 0.0018 4 0.0018 + 5 0.8610 5 0.0116 6 0.0116 6 0.8610 7 0.2087 8 0.2087 + 9 0.8610 9 0.0116 10 0.0116 10 0.8610 11 0.0116 11 0.8610 + 12 0.8610 12 0.0116 + 3 1 0.0018 1 0.0018 1 0.0018 1 0.0018 2 0.0018 2 0.0018 + 2 0.0018 2 0.0018 4 0.0018 4 0.0018 4 0.0018 4 0.0018 + 5 0.8610 5 0.0116 6 0.0116 6 0.8610 7 0.0116 7 0.8610 + 8 0.8610 8 0.0116 9 0.2087 10 0.2087 11 0.8610 11 0.0116 + 12 0.0116 12 0.8610 + 4 1 0.0018 1 0.0018 1 0.0018 1 0.0018 2 0.0018 2 0.0018 + 2 0.0018 2 0.0018 3 0.0018 3 0.0018 3 0.0018 3 0.0018 + 5 0.8610 5 0.0116 6 0.0116 6 0.8610 7 0.8610 7 0.0116 + 8 0.0116 8 0.8610 9 0.0116 9 0.8610 10 0.8610 10 0.0116 + 11 0.2087 12 0.2087 + 5 1 0.2087 2 0.8610 2 0.0116 3 0.8610 3 0.0116 4 0.8610 + 4 0.0116 6 0.1112 7 0.0091 7 0.0091 8 0.1630 8 0.1630 + 9 0.0091 9 0.0091 10 0.1630 10 0.1630 11 0.0091 11 0.0091 + 12 0.1630 12 0.1630 + 6 1 0.2087 2 0.0116 2 0.8610 3 0.0116 3 0.8610 4 0.0116 + 4 0.8610 5 0.1112 7 0.1630 7 0.1630 8 0.0091 8 0.0091 + 9 0.1630 9 0.1630 10 0.0091 10 0.0091 11 0.1630 11 0.1630 + 12 0.0091 12 0.0091 + 7 1 0.0116 1 0.8610 2 0.2087 3 0.0116 3 0.8610 4 0.8610 + 4 0.0116 5 0.0091 5 0.0091 6 0.1630 6 0.1630 8 0.1112 + 9 0.0091 9 0.0091 10 0.1630 10 0.1630 11 0.0091 11 0.0091 + 12 0.1630 12 0.1630 + 8 1 0.8610 1 0.0116 2 0.2087 3 0.8610 3 0.0116 4 0.0116 + 4 0.8610 5 0.1630 5 0.1630 6 0.0091 6 0.0091 7 0.1112 + 9 0.1630 9 0.1630 10 0.0091 10 0.0091 11 0.1630 11 0.1630 + 12 0.0091 12 0.0091 + 9 1 0.0116 1 0.8610 2 0.8610 2 0.0116 3 0.2087 4 0.0116 + 4 0.8610 5 0.0091 5 0.0091 6 0.1630 6 0.1630 7 0.0091 + 7 0.0091 8 0.1630 8 0.1630 10 0.1112 11 0.0091 11 0.0091 + 12 0.1630 12 0.1630 + 10 1 0.8610 1 0.0116 2 0.0116 2 0.8610 3 0.2087 4 0.8610 + 4 0.0116 5 0.1630 5 0.1630 6 0.0091 6 0.0091 7 0.1630 + 7 0.1630 8 0.0091 8 0.0091 9 0.1112 11 0.1630 11 0.1630 + 12 0.0091 12 0.0091 + 11 1 0.0116 1 0.8610 2 0.0116 2 0.8610 3 0.8610 3 0.0116 + 4 0.2087 5 0.0091 5 0.0091 6 0.1630 6 0.1630 7 0.0091 + 7 0.0091 8 0.1630 8 0.1630 9 0.0091 9 0.0091 10 0.1630 + 10 0.1630 12 0.1112 + 12 1 0.8610 1 0.0116 2 0.8610 2 0.0116 3 0.0116 3 0.8610 + 4 0.2087 5 0.1630 5 0.1630 6 0.0091 6 0.0091 7 0.1630 + 7 0.1630 8 0.0091 8 0.0091 9 0.1630 9 0.1630 10 0.0091 + 10 0.0091 11 0.1112 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.674575 2 0.0018 2 0.0018 2 0.0018 2 0.0018 3 0.0018 3 0.0018 + 3 0.0018 3 0.0018 4 0.0018 4 0.0018 4 0.0018 4 0.0018 + 5 0.2087 6 0.2087 7 0.0116 7 0.8610 8 0.8610 8 0.0116 + 9 0.0116 9 0.8610 10 0.8610 10 0.0116 11 0.0116 11 0.8610 + 12 0.8610 12 0.0116 + 2 2.674575 1 0.0018 1 0.0018 1 0.0018 1 0.0018 3 0.0018 3 0.0018 + 3 0.0018 3 0.0018 4 0.0018 4 0.0018 4 0.0018 4 0.0018 + 5 0.8610 5 0.0116 6 0.0116 6 0.8610 7 0.2087 8 0.2087 + 9 0.8610 9 0.0116 10 0.0116 10 0.8610 11 0.0116 11 0.8610 + 12 0.8610 12 0.0116 + 3 2.674575 1 0.0018 1 0.0018 1 0.0018 1 0.0018 2 0.0018 2 0.0018 + 2 0.0018 2 0.0018 4 0.0018 4 0.0018 4 0.0018 4 0.0018 + 5 0.8610 5 0.0116 6 0.0116 6 0.8610 7 0.0116 7 0.8610 + 8 0.8610 8 0.0116 9 0.2087 10 0.2087 11 0.8610 11 0.0116 + 12 0.0116 12 0.8610 + 4 2.674575 1 0.0018 1 0.0018 1 0.0018 1 0.0018 2 0.0018 2 0.0018 + 2 0.0018 2 0.0018 3 0.0018 3 0.0018 3 0.0018 3 0.0018 + 5 0.8610 5 0.0116 6 0.0116 6 0.8610 7 0.8610 7 0.0116 + 8 0.0116 8 0.8610 9 0.0116 9 0.8610 10 0.8610 10 0.0116 + 11 0.2087 12 0.2087 + 5 1.402689 1 0.2087 2 0.8610 2 0.0116 3 0.8610 3 0.0116 4 0.8610 + 4 0.0116 6 0.0560 7 0.0046 7 0.0046 8 0.0821 8 0.0821 + 9 0.0046 9 0.0046 10 0.0821 10 0.0821 11 0.0046 11 0.0046 + 12 0.0821 12 0.0821 + 6 1.402689 1 0.2087 2 0.0116 2 0.8610 3 0.0116 3 0.8610 4 0.0116 + 4 0.8610 5 0.0560 7 0.0821 7 0.0821 8 0.0046 8 0.0046 + 9 0.0821 9 0.0821 10 0.0046 10 0.0046 11 0.0821 11 0.0821 + 12 0.0046 12 0.0046 + 7 1.402689 1 0.0116 1 0.8610 2 0.2087 3 0.0116 3 0.8610 4 0.8610 + 4 0.0116 5 0.0046 5 0.0046 6 0.0821 6 0.0821 8 0.0560 + 9 0.0046 9 0.0046 10 0.0821 10 0.0821 11 0.0046 11 0.0046 + 12 0.0821 12 0.0821 + 8 1.402689 1 0.8610 1 0.0116 2 0.2087 3 0.8610 3 0.0116 4 0.0116 + 4 0.8610 5 0.0821 5 0.0821 6 0.0046 6 0.0046 7 0.0560 + 9 0.0821 9 0.0821 10 0.0046 10 0.0046 11 0.0821 11 0.0821 + 12 0.0046 12 0.0046 + 9 1.402689 1 0.0116 1 0.8610 2 0.8610 2 0.0116 3 0.2087 4 0.0116 + 4 0.8610 5 0.0046 5 0.0046 6 0.0821 6 0.0821 7 0.0046 + 7 0.0046 8 0.0821 8 0.0821 10 0.0560 11 0.0046 11 0.0046 + 12 0.0821 12 0.0821 + 10 1.402689 1 0.8610 1 0.0116 2 0.0116 2 0.8610 3 0.2087 4 0.8610 + 4 0.0116 5 0.0821 5 0.0821 6 0.0046 6 0.0046 7 0.0821 + 7 0.0821 8 0.0046 8 0.0046 9 0.0560 11 0.0821 11 0.0821 + 12 0.0046 12 0.0046 + 11 1.402689 1 0.0116 1 0.8610 2 0.0116 2 0.8610 3 0.8610 3 0.0116 + 4 0.2087 5 0.0046 5 0.0046 6 0.0821 6 0.0821 7 0.0046 + 7 0.0046 8 0.0821 8 0.0821 9 0.0046 9 0.0046 10 0.0821 + 10 0.0821 12 0.0560 + 12 1.402689 1 0.8610 1 0.0116 2 0.8610 2 0.0116 3 0.0116 3 0.8610 + 4 0.2087 5 0.0821 5 0.0821 6 0.0046 6 0.0046 7 0.0821 + 7 0.0821 8 0.0046 8 0.0046 9 0.0821 9 0.0821 10 0.0046 + 10 0.0046 11 0.0560 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999994 + 6 0.999994 + 7 0.999994 + 8 0.999994 + 9 0.999994 + 10 0.999994 + 11 0.999994 + 12 0.999994 + + + ReaxFF : Energy contributions: + + E(bond) = -76.88085549 eV = -1772.9032799 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21398834 eV = 27.9950568 kcal + E(over) = 12.31040342 eV = 283.8828271 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 16.04466063 eV = 369.9962921 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 2.18978403 eV = 50.4972955 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 6.05225478 eV = 139.5674160 kcal + E(coulomb) = -3.31896579 eV = -76.5366787 kcal + E(self) = -0.12273377 eV = -2.8302897 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.587835 2 0.0013 2 0.0013 2 0.0013 2 0.0013 3 0.0013 3 0.0013 + 3 0.0013 3 0.0013 4 0.0013 4 0.0013 4 0.0013 4 0.0013 + 5 0.1789 6 0.1789 7 0.0124 7 0.8566 8 0.8566 8 0.0124 + 9 0.0124 9 0.8566 10 0.8566 10 0.0124 11 0.0124 11 0.8566 + 12 0.8566 12 0.0124 + 2 2.587835 1 0.0013 1 0.0013 1 0.0013 1 0.0013 3 0.0013 3 0.0013 + 3 0.0013 3 0.0013 4 0.0013 4 0.0013 4 0.0013 4 0.0013 + 5 0.8566 5 0.0124 6 0.0124 6 0.8566 7 0.1789 8 0.1789 + 9 0.8566 9 0.0124 10 0.0124 10 0.8566 11 0.0124 11 0.8566 + 12 0.8566 12 0.0124 + 3 2.587835 1 0.0013 1 0.0013 1 0.0013 1 0.0013 2 0.0013 2 0.0013 + 2 0.0013 2 0.0013 4 0.0013 4 0.0013 4 0.0013 4 0.0013 + 5 0.8566 5 0.0124 6 0.0124 6 0.8566 7 0.0124 7 0.8566 + 8 0.8566 8 0.0124 9 0.1789 10 0.1789 11 0.8566 11 0.0124 + 12 0.0124 12 0.8566 + 4 2.587835 1 0.0013 1 0.0013 1 0.0013 1 0.0013 2 0.0013 2 0.0013 + 2 0.0013 2 0.0013 3 0.0013 3 0.0013 3 0.0013 3 0.0013 + 5 0.8566 5 0.0124 6 0.0124 6 0.8566 7 0.8566 7 0.0124 + 8 0.0124 8 0.8566 9 0.0124 9 0.8566 10 0.8566 10 0.0124 + 11 0.1789 12 0.1789 + 5 1.855536 1 0.1789 2 0.8566 2 0.0124 3 0.8566 3 0.0124 4 0.8566 + 4 0.0124 6 0.1391 7 0.0084 7 0.0084 8 0.1466 8 0.1466 + 9 0.0084 9 0.0084 10 0.1466 10 0.1466 11 0.0084 11 0.0084 + 12 0.1466 12 0.1466 + 6 1.855536 1 0.1789 2 0.0124 2 0.8566 3 0.0124 3 0.8566 4 0.0124 + 4 0.8566 5 0.1391 7 0.1466 7 0.1466 8 0.0084 8 0.0084 + 9 0.1466 9 0.1466 10 0.0084 10 0.0084 11 0.1466 11 0.1466 + 12 0.0084 12 0.0084 + 7 1.855536 1 0.0124 1 0.8566 2 0.1789 3 0.0124 3 0.8566 4 0.8566 + 4 0.0124 5 0.0084 5 0.0084 6 0.1466 6 0.1466 8 0.1391 + 9 0.0084 9 0.0084 10 0.1466 10 0.1466 11 0.0084 11 0.0084 + 12 0.1466 12 0.1466 + 8 1.855536 1 0.8566 1 0.0124 2 0.1789 3 0.8566 3 0.0124 4 0.0124 + 4 0.8566 5 0.1466 5 0.1466 6 0.0084 6 0.0084 7 0.1391 + 9 0.1466 9 0.1466 10 0.0084 10 0.0084 11 0.1466 11 0.1466 + 12 0.0084 12 0.0084 + 9 1.855536 1 0.0124 1 0.8566 2 0.8566 2 0.0124 3 0.1789 4 0.0124 + 4 0.8566 5 0.0084 5 0.0084 6 0.1466 6 0.1466 7 0.0084 + 7 0.0084 8 0.1466 8 0.1466 10 0.1391 11 0.0084 11 0.0084 + 12 0.1466 12 0.1466 + 10 1.855536 1 0.8566 1 0.0124 2 0.0124 2 0.8566 3 0.1789 4 0.8566 + 4 0.0124 5 0.1466 5 0.1466 6 0.0084 6 0.0084 7 0.1466 + 7 0.1466 8 0.0084 8 0.0084 9 0.1391 11 0.1466 11 0.1466 + 12 0.0084 12 0.0084 + 11 1.855536 1 0.0124 1 0.8566 2 0.0124 2 0.8566 3 0.8566 3 0.0124 + 4 0.1789 5 0.0084 5 0.0084 6 0.1466 6 0.1466 7 0.0084 + 7 0.0084 8 0.1466 8 0.1466 9 0.0084 9 0.0084 10 0.1466 + 10 0.1466 12 0.1391 + 12 1.855536 1 0.8566 1 0.0124 2 0.8566 2 0.0124 3 0.0124 3 0.8566 + 4 0.1789 5 0.1466 5 0.1466 6 0.0084 6 0.0084 7 0.1466 + 7 0.1466 8 0.0084 8 0.0084 9 0.1466 9 0.1466 10 0.0084 + 10 0.0084 11 0.1391 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0013 2 0.0013 2 0.0013 2 0.0013 3 0.0013 3 0.0013 + 3 0.0013 3 0.0013 4 0.0013 4 0.0013 4 0.0013 4 0.0013 + 5 0.1789 6 0.1789 7 0.0124 7 0.8566 8 0.8566 8 0.0124 + 9 0.0124 9 0.8566 10 0.8566 10 0.0124 11 0.0124 11 0.8566 + 12 0.8566 12 0.0124 + 2 1 0.0013 1 0.0013 1 0.0013 1 0.0013 3 0.0013 3 0.0013 + 3 0.0013 3 0.0013 4 0.0013 4 0.0013 4 0.0013 4 0.0013 + 5 0.8566 5 0.0124 6 0.0124 6 0.8566 7 0.1789 8 0.1789 + 9 0.8566 9 0.0124 10 0.0124 10 0.8566 11 0.0124 11 0.8566 + 12 0.8566 12 0.0124 + 3 1 0.0013 1 0.0013 1 0.0013 1 0.0013 2 0.0013 2 0.0013 + 2 0.0013 2 0.0013 4 0.0013 4 0.0013 4 0.0013 4 0.0013 + 5 0.8566 5 0.0124 6 0.0124 6 0.8566 7 0.0124 7 0.8566 + 8 0.8566 8 0.0124 9 0.1789 10 0.1789 11 0.8566 11 0.0124 + 12 0.0124 12 0.8566 + 4 1 0.0013 1 0.0013 1 0.0013 1 0.0013 2 0.0013 2 0.0013 + 2 0.0013 2 0.0013 3 0.0013 3 0.0013 3 0.0013 3 0.0013 + 5 0.8566 5 0.0124 6 0.0124 6 0.8566 7 0.8566 7 0.0124 + 8 0.0124 8 0.8566 9 0.0124 9 0.8566 10 0.8566 10 0.0124 + 11 0.1789 12 0.1789 + 5 1 0.1789 2 0.8566 2 0.0124 3 0.8566 3 0.0124 4 0.8566 + 4 0.0124 6 0.1391 7 0.0084 7 0.0084 8 0.1466 8 0.1466 + 9 0.0084 9 0.0084 10 0.1466 10 0.1466 11 0.0084 11 0.0084 + 12 0.1466 12 0.1466 + 6 1 0.1789 2 0.0124 2 0.8566 3 0.0124 3 0.8566 4 0.0124 + 4 0.8566 5 0.1391 7 0.1466 7 0.1466 8 0.0084 8 0.0084 + 9 0.1466 9 0.1466 10 0.0084 10 0.0084 11 0.1466 11 0.1466 + 12 0.0084 12 0.0084 + 7 1 0.0124 1 0.8566 2 0.1789 3 0.0124 3 0.8566 4 0.8566 + 4 0.0124 5 0.0084 5 0.0084 6 0.1466 6 0.1466 8 0.1391 + 9 0.0084 9 0.0084 10 0.1466 10 0.1466 11 0.0084 11 0.0084 + 12 0.1466 12 0.1466 + 8 1 0.8566 1 0.0124 2 0.1789 3 0.8566 3 0.0124 4 0.0124 + 4 0.8566 5 0.1466 5 0.1466 6 0.0084 6 0.0084 7 0.1391 + 9 0.1466 9 0.1466 10 0.0084 10 0.0084 11 0.1466 11 0.1466 + 12 0.0084 12 0.0084 + 9 1 0.0124 1 0.8566 2 0.8566 2 0.0124 3 0.1789 4 0.0124 + 4 0.8566 5 0.0084 5 0.0084 6 0.1466 6 0.1466 7 0.0084 + 7 0.0084 8 0.1466 8 0.1466 10 0.1391 11 0.0084 11 0.0084 + 12 0.1466 12 0.1466 + 10 1 0.8566 1 0.0124 2 0.0124 2 0.8566 3 0.1789 4 0.8566 + 4 0.0124 5 0.1466 5 0.1466 6 0.0084 6 0.0084 7 0.1466 + 7 0.1466 8 0.0084 8 0.0084 9 0.1391 11 0.1466 11 0.1466 + 12 0.0084 12 0.0084 + 11 1 0.0124 1 0.8566 2 0.0124 2 0.8566 3 0.8566 3 0.0124 + 4 0.1789 5 0.0084 5 0.0084 6 0.1466 6 0.1466 7 0.0084 + 7 0.0084 8 0.1466 8 0.1466 9 0.0084 9 0.0084 10 0.1466 + 10 0.1466 12 0.1391 + 12 1 0.8566 1 0.0124 2 0.8566 2 0.0124 3 0.0124 3 0.8566 + 4 0.1789 5 0.1466 5 0.1466 6 0.0084 6 0.0084 7 0.1466 + 7 0.1466 8 0.0084 8 0.0084 9 0.1466 9 0.1466 10 0.0084 + 10 0.0084 11 0.1391 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.587835 2 0.0013 2 0.0013 2 0.0013 2 0.0013 3 0.0013 3 0.0013 + 3 0.0013 3 0.0013 4 0.0013 4 0.0013 4 0.0013 4 0.0013 + 5 0.1789 6 0.1789 7 0.0124 7 0.8566 8 0.8566 8 0.0124 + 9 0.0124 9 0.8566 10 0.8566 10 0.0124 11 0.0124 11 0.8566 + 12 0.8566 12 0.0124 + 2 2.587835 1 0.0013 1 0.0013 1 0.0013 1 0.0013 3 0.0013 3 0.0013 + 3 0.0013 3 0.0013 4 0.0013 4 0.0013 4 0.0013 4 0.0013 + 5 0.8566 5 0.0124 6 0.0124 6 0.8566 7 0.1789 8 0.1789 + 9 0.8566 9 0.0124 10 0.0124 10 0.8566 11 0.0124 11 0.8566 + 12 0.8566 12 0.0124 + 3 2.587835 1 0.0013 1 0.0013 1 0.0013 1 0.0013 2 0.0013 2 0.0013 + 2 0.0013 2 0.0013 4 0.0013 4 0.0013 4 0.0013 4 0.0013 + 5 0.8566 5 0.0124 6 0.0124 6 0.8566 7 0.0124 7 0.8566 + 8 0.8566 8 0.0124 9 0.1789 10 0.1789 11 0.8566 11 0.0124 + 12 0.0124 12 0.8566 + 4 2.587835 1 0.0013 1 0.0013 1 0.0013 1 0.0013 2 0.0013 2 0.0013 + 2 0.0013 2 0.0013 3 0.0013 3 0.0013 3 0.0013 3 0.0013 + 5 0.8566 5 0.0124 6 0.0124 6 0.8566 7 0.8566 7 0.0124 + 8 0.0124 8 0.8566 9 0.0124 9 0.8566 10 0.8566 10 0.0124 + 11 0.1789 12 0.1789 + 5 1.340815 1 0.1789 2 0.8566 2 0.0124 3 0.8566 3 0.0124 4 0.8566 + 4 0.0124 6 0.0721 7 0.0044 7 0.0044 8 0.0761 8 0.0761 + 9 0.0044 9 0.0044 10 0.0761 10 0.0761 11 0.0044 11 0.0044 + 12 0.0761 12 0.0761 + 6 1.340815 1 0.1789 2 0.0124 2 0.8566 3 0.0124 3 0.8566 4 0.0124 + 4 0.8566 5 0.0721 7 0.0761 7 0.0761 8 0.0044 8 0.0044 + 9 0.0761 9 0.0761 10 0.0044 10 0.0044 11 0.0761 11 0.0761 + 12 0.0044 12 0.0044 + 7 1.340815 1 0.0124 1 0.8566 2 0.1789 3 0.0124 3 0.8566 4 0.8566 + 4 0.0124 5 0.0044 5 0.0044 6 0.0761 6 0.0761 8 0.0721 + 9 0.0044 9 0.0044 10 0.0761 10 0.0761 11 0.0044 11 0.0044 + 12 0.0761 12 0.0761 + 8 1.340815 1 0.8566 1 0.0124 2 0.1789 3 0.8566 3 0.0124 4 0.0124 + 4 0.8566 5 0.0761 5 0.0761 6 0.0044 6 0.0044 7 0.0721 + 9 0.0761 9 0.0761 10 0.0044 10 0.0044 11 0.0761 11 0.0761 + 12 0.0044 12 0.0044 + 9 1.340815 1 0.0124 1 0.8566 2 0.8566 2 0.0124 3 0.1789 4 0.0124 + 4 0.8566 5 0.0044 5 0.0044 6 0.0761 6 0.0761 7 0.0044 + 7 0.0044 8 0.0761 8 0.0761 10 0.0721 11 0.0044 11 0.0044 + 12 0.0761 12 0.0761 + 10 1.340815 1 0.8566 1 0.0124 2 0.0124 2 0.8566 3 0.1789 4 0.8566 + 4 0.0124 5 0.0761 5 0.0761 6 0.0044 6 0.0044 7 0.0761 + 7 0.0761 8 0.0044 8 0.0044 9 0.0721 11 0.0761 11 0.0761 + 12 0.0044 12 0.0044 + 11 1.340815 1 0.0124 1 0.8566 2 0.0124 2 0.8566 3 0.8566 3 0.0124 + 4 0.1789 5 0.0044 5 0.0044 6 0.0761 6 0.0761 7 0.0044 + 7 0.0044 8 0.0761 8 0.0761 9 0.0044 9 0.0044 10 0.0761 + 10 0.0761 12 0.0721 + 12 1.340815 1 0.8566 1 0.0124 2 0.8566 2 0.0124 3 0.0124 3 0.8566 + 4 0.1789 5 0.0761 5 0.0761 6 0.0044 6 0.0044 7 0.0761 + 7 0.0761 8 0.0044 8 0.0044 9 0.0761 9 0.0761 10 0.0044 + 10 0.0044 11 0.0721 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999982 + 6 0.999982 + 7 0.999982 + 8 0.999982 + 9 0.999982 + 10 0.999982 + 11 0.999982 + 12 0.999982 + + + ReaxFF : Energy contributions: + + E(bond) = -75.58733460 eV = -1743.0741707 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21397457 eV = 27.9947391 kcal + E(over) = 11.84783612 eV = 273.2158400 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 15.46012368 eV = 356.5166361 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 1.99823231 eV = 46.0800364 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.70213148 eV = 131.4934329 kcal + E(coulomb) = -3.29329964 eV = -75.9448071 kcal + E(self) = -0.13962116 eV = -3.2197199 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.280409 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0831 6 0.0831 7 0.0164 7 0.8360 8 0.8360 8 0.0164 + 9 0.0164 9 0.8360 10 0.8360 10 0.0164 11 0.0164 11 0.8360 + 12 0.8360 12 0.0164 + 2 2.280409 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8360 5 0.0164 6 0.0164 6 0.8360 7 0.0831 8 0.0831 + 9 0.8360 9 0.0164 10 0.0164 10 0.8360 11 0.0164 11 0.8360 + 12 0.8360 12 0.0164 + 3 2.280409 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8360 5 0.0164 6 0.0164 6 0.8360 7 0.0164 7 0.8360 + 8 0.8360 8 0.0164 9 0.0831 10 0.0831 11 0.8360 11 0.0164 + 12 0.0164 12 0.8360 + 4 2.280409 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.8360 5 0.0164 6 0.0164 6 0.8360 7 0.8360 7 0.0164 + 8 0.0164 8 0.8360 9 0.0164 9 0.8360 10 0.8360 10 0.0164 + 11 0.0831 12 0.0831 + 5 1.493898 1 0.0831 2 0.8360 2 0.0164 3 0.8360 3 0.0164 4 0.8360 + 4 0.0164 6 0.2887 7 0.0057 7 0.0057 8 0.0885 8 0.0885 + 9 0.0057 9 0.0057 10 0.0885 10 0.0885 11 0.0057 11 0.0057 + 12 0.0885 12 0.0885 + 6 1.493898 1 0.0831 2 0.0164 2 0.8360 3 0.0164 3 0.8360 4 0.0164 + 4 0.8360 5 0.2887 7 0.0885 7 0.0885 8 0.0057 8 0.0057 + 9 0.0885 9 0.0885 10 0.0057 10 0.0057 11 0.0885 11 0.0885 + 12 0.0057 12 0.0057 + 7 1.493898 1 0.0164 1 0.8360 2 0.0831 3 0.0164 3 0.8360 4 0.8360 + 4 0.0164 5 0.0057 5 0.0057 6 0.0885 6 0.0885 8 0.2887 + 9 0.0057 9 0.0057 10 0.0885 10 0.0885 11 0.0057 11 0.0057 + 12 0.0885 12 0.0885 + 8 1.493898 1 0.8360 1 0.0164 2 0.0831 3 0.8360 3 0.0164 4 0.0164 + 4 0.8360 5 0.0885 5 0.0885 6 0.0057 6 0.0057 7 0.2887 + 9 0.0885 9 0.0885 10 0.0057 10 0.0057 11 0.0885 11 0.0885 + 12 0.0057 12 0.0057 + 9 1.493898 1 0.0164 1 0.8360 2 0.8360 2 0.0164 3 0.0831 4 0.0164 + 4 0.8360 5 0.0057 5 0.0057 6 0.0885 6 0.0885 7 0.0057 + 7 0.0057 8 0.0885 8 0.0885 10 0.2887 11 0.0057 11 0.0057 + 12 0.0885 12 0.0885 + 10 1.493898 1 0.8360 1 0.0164 2 0.0164 2 0.8360 3 0.0831 4 0.8360 + 4 0.0164 5 0.0885 5 0.0885 6 0.0057 6 0.0057 7 0.0885 + 7 0.0885 8 0.0057 8 0.0057 9 0.2887 11 0.0885 11 0.0885 + 12 0.0057 12 0.0057 + 11 1.493898 1 0.0164 1 0.8360 2 0.0164 2 0.8360 3 0.8360 3 0.0164 + 4 0.0831 5 0.0057 5 0.0057 6 0.0885 6 0.0885 7 0.0057 + 7 0.0057 8 0.0885 8 0.0885 9 0.0057 9 0.0057 10 0.0885 + 10 0.0885 12 0.2887 + 12 1.493898 1 0.8360 1 0.0164 2 0.8360 2 0.0164 3 0.0164 3 0.8360 + 4 0.0831 5 0.0885 5 0.0885 6 0.0057 6 0.0057 7 0.0885 + 7 0.0885 8 0.0057 8 0.0057 9 0.0885 9 0.0885 10 0.0057 + 10 0.0057 11 0.2887 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0831 6 0.0831 7 0.0164 7 0.8360 8 0.8360 8 0.0164 + 9 0.0164 9 0.8360 10 0.8360 10 0.0164 11 0.0164 11 0.8360 + 12 0.8360 12 0.0164 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8360 5 0.0164 6 0.0164 6 0.8360 7 0.0831 8 0.0831 + 9 0.8360 9 0.0164 10 0.0164 10 0.8360 11 0.0164 11 0.8360 + 12 0.8360 12 0.0164 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8360 5 0.0164 6 0.0164 6 0.8360 7 0.0164 7 0.8360 + 8 0.8360 8 0.0164 9 0.0831 10 0.0831 11 0.8360 11 0.0164 + 12 0.0164 12 0.8360 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.8360 5 0.0164 6 0.0164 6 0.8360 7 0.8360 7 0.0164 + 8 0.0164 8 0.8360 9 0.0164 9 0.8360 10 0.8360 10 0.0164 + 11 0.0831 12 0.0831 + 5 1 0.0831 2 0.8360 2 0.0164 3 0.8360 3 0.0164 4 0.8360 + 4 0.0164 6 0.2887 7 0.0057 7 0.0057 8 0.0885 8 0.0885 + 9 0.0057 9 0.0057 10 0.0885 10 0.0885 11 0.0057 11 0.0057 + 12 0.0885 12 0.0885 + 6 1 0.0831 2 0.0164 2 0.8360 3 0.0164 3 0.8360 4 0.0164 + 4 0.8360 5 0.2887 7 0.0885 7 0.0885 8 0.0057 8 0.0057 + 9 0.0885 9 0.0885 10 0.0057 10 0.0057 11 0.0885 11 0.0885 + 12 0.0057 12 0.0057 + 7 1 0.0164 1 0.8360 2 0.0831 3 0.0164 3 0.8360 4 0.8360 + 4 0.0164 5 0.0057 5 0.0057 6 0.0885 6 0.0885 8 0.2887 + 9 0.0057 9 0.0057 10 0.0885 10 0.0885 11 0.0057 11 0.0057 + 12 0.0885 12 0.0885 + 8 1 0.8360 1 0.0164 2 0.0831 3 0.8360 3 0.0164 4 0.0164 + 4 0.8360 5 0.0885 5 0.0885 6 0.0057 6 0.0057 7 0.2887 + 9 0.0885 9 0.0885 10 0.0057 10 0.0057 11 0.0885 11 0.0885 + 12 0.0057 12 0.0057 + 9 1 0.0164 1 0.8360 2 0.8360 2 0.0164 3 0.0831 4 0.0164 + 4 0.8360 5 0.0057 5 0.0057 6 0.0885 6 0.0885 7 0.0057 + 7 0.0057 8 0.0885 8 0.0885 10 0.2887 11 0.0057 11 0.0057 + 12 0.0885 12 0.0885 + 10 1 0.8360 1 0.0164 2 0.0164 2 0.8360 3 0.0831 4 0.8360 + 4 0.0164 5 0.0885 5 0.0885 6 0.0057 6 0.0057 7 0.0885 + 7 0.0885 8 0.0057 8 0.0057 9 0.2887 11 0.0885 11 0.0885 + 12 0.0057 12 0.0057 + 11 1 0.0164 1 0.8360 2 0.0164 2 0.8360 3 0.8360 3 0.0164 + 4 0.0831 5 0.0057 5 0.0057 6 0.0885 6 0.0885 7 0.0057 + 7 0.0057 8 0.0885 8 0.0885 9 0.0057 9 0.0057 10 0.0885 + 10 0.0885 12 0.2887 + 12 1 0.8360 1 0.0164 2 0.8360 2 0.0164 3 0.0164 3 0.8360 + 4 0.0831 5 0.0885 5 0.0885 6 0.0057 6 0.0057 7 0.0885 + 7 0.0885 8 0.0057 8 0.0057 9 0.0885 9 0.0885 10 0.0057 + 10 0.0057 11 0.2887 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.280409 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0831 6 0.0831 7 0.0164 7 0.8360 8 0.8360 8 0.0164 + 9 0.0164 9 0.8360 10 0.8360 10 0.0164 11 0.0164 11 0.8360 + 12 0.8360 12 0.0164 + 2 2.280409 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8360 5 0.0164 6 0.0164 6 0.8360 7 0.0831 8 0.0831 + 9 0.8360 9 0.0164 10 0.0164 10 0.8360 11 0.0164 11 0.8360 + 12 0.8360 12 0.0164 + 3 2.280409 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8360 5 0.0164 6 0.0164 6 0.8360 7 0.0164 7 0.8360 + 8 0.8360 8 0.0164 9 0.0831 10 0.0831 11 0.8360 11 0.0164 + 12 0.0164 12 0.8360 + 4 2.280409 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.8360 5 0.0164 6 0.0164 6 0.8360 7 0.8360 7 0.0164 + 8 0.0164 8 0.8360 9 0.0164 9 0.8360 10 0.8360 10 0.0164 + 11 0.0831 12 0.0831 + 5 1.128881 1 0.0831 2 0.8360 2 0.0164 3 0.8360 3 0.0164 4 0.8360 + 4 0.0164 6 0.1653 7 0.0032 7 0.0032 8 0.0507 8 0.0507 + 9 0.0032 9 0.0032 10 0.0507 10 0.0507 11 0.0032 11 0.0032 + 12 0.0507 12 0.0507 + 6 1.128881 1 0.0831 2 0.0164 2 0.8360 3 0.0164 3 0.8360 4 0.0164 + 4 0.8360 5 0.1653 7 0.0507 7 0.0507 8 0.0032 8 0.0032 + 9 0.0507 9 0.0507 10 0.0032 10 0.0032 11 0.0507 11 0.0507 + 12 0.0032 12 0.0032 + 7 1.128881 1 0.0164 1 0.8360 2 0.0831 3 0.0164 3 0.8360 4 0.8360 + 4 0.0164 5 0.0032 5 0.0032 6 0.0507 6 0.0507 8 0.1653 + 9 0.0032 9 0.0032 10 0.0507 10 0.0507 11 0.0032 11 0.0032 + 12 0.0507 12 0.0507 + 8 1.128881 1 0.8360 1 0.0164 2 0.0831 3 0.8360 3 0.0164 4 0.0164 + 4 0.8360 5 0.0507 5 0.0507 6 0.0032 6 0.0032 7 0.1653 + 9 0.0507 9 0.0507 10 0.0032 10 0.0032 11 0.0507 11 0.0507 + 12 0.0032 12 0.0032 + 9 1.128881 1 0.0164 1 0.8360 2 0.8360 2 0.0164 3 0.0831 4 0.0164 + 4 0.8360 5 0.0032 5 0.0032 6 0.0507 6 0.0507 7 0.0032 + 7 0.0032 8 0.0507 8 0.0507 10 0.1653 11 0.0032 11 0.0032 + 12 0.0507 12 0.0507 + 10 1.128881 1 0.8360 1 0.0164 2 0.0164 2 0.8360 3 0.0831 4 0.8360 + 4 0.0164 5 0.0507 5 0.0507 6 0.0032 6 0.0032 7 0.0507 + 7 0.0507 8 0.0032 8 0.0032 9 0.1653 11 0.0507 11 0.0507 + 12 0.0032 12 0.0032 + 11 1.128881 1 0.0164 1 0.8360 2 0.0164 2 0.8360 3 0.8360 3 0.0164 + 4 0.0831 5 0.0032 5 0.0032 6 0.0507 6 0.0507 7 0.0032 + 7 0.0032 8 0.0507 8 0.0507 9 0.0032 9 0.0032 10 0.0507 + 10 0.0507 12 0.1653 + 12 1.128881 1 0.8360 1 0.0164 2 0.8360 2 0.0164 3 0.0164 3 0.8360 + 4 0.0831 5 0.0507 5 0.0507 6 0.0032 6 0.0032 7 0.0507 + 7 0.0507 8 0.0032 8 0.0032 9 0.0507 9 0.0507 10 0.0032 + 10 0.0032 11 0.1653 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999573 + 6 0.999573 + 7 0.999573 + 8 0.999573 + 9 0.999573 + 10 0.999573 + 11 0.999573 + 12 0.999573 + + + ReaxFF : Energy contributions: + + E(bond) = -71.23127324 eV = -1642.6216534 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21347812 eV = 27.9832908 kcal + E(over) = 10.23113815 eV = 235.9341382 kcal + E(under) = 0.00000004 eV = 0.0000008 kcal + E(val) = 13.91453920 eV = 320.8748398 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 1.14472740 eV = 26.3978717 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 4.44446547 eV = 102.4911516 kcal + E(coulomb) = -3.18453029 eV = -73.4365423 kcal + E(self) = -0.21084799 eV = -4.8622389 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.042656 5 0.0282 6 0.0282 7 0.0215 7 0.8095 8 0.8095 8 0.0215 + 9 0.0215 9 0.8095 10 0.8095 10 0.0215 11 0.0215 11 0.8095 + 12 0.8095 12 0.0215 + 2 2.042656 5 0.8095 5 0.0215 6 0.0215 6 0.8095 7 0.0282 8 0.0282 + 9 0.8095 9 0.0215 10 0.0215 10 0.8095 11 0.0215 11 0.8095 + 12 0.8095 12 0.0215 + 3 2.042656 5 0.8095 5 0.0215 6 0.0215 6 0.8095 7 0.0215 7 0.8095 + 8 0.8095 8 0.0215 9 0.0282 10 0.0282 11 0.8095 11 0.0215 + 12 0.0215 12 0.8095 + 4 2.042656 5 0.8095 5 0.0215 6 0.0215 6 0.8095 7 0.8095 7 0.0215 + 8 0.0215 8 0.8095 9 0.0215 9 0.8095 10 0.8095 10 0.0215 + 11 0.0282 12 0.0282 + 5 1.297278 1 0.0282 2 0.8095 2 0.0215 3 0.8095 3 0.0215 4 0.8095 + 4 0.0215 6 0.4856 7 0.0031 7 0.0031 8 0.0453 8 0.0453 + 9 0.0031 9 0.0031 10 0.0453 10 0.0453 11 0.0031 11 0.0031 + 12 0.0453 12 0.0453 + 6 1.297278 1 0.0282 2 0.0215 2 0.8095 3 0.0215 3 0.8095 4 0.0215 + 4 0.8095 5 0.4856 7 0.0453 7 0.0453 8 0.0031 8 0.0031 + 9 0.0453 9 0.0453 10 0.0031 10 0.0031 11 0.0453 11 0.0453 + 12 0.0031 12 0.0031 + 7 1.297278 1 0.0215 1 0.8095 2 0.0282 3 0.0215 3 0.8095 4 0.8095 + 4 0.0215 5 0.0031 5 0.0031 6 0.0453 6 0.0453 8 0.4856 + 9 0.0031 9 0.0031 10 0.0453 10 0.0453 11 0.0031 11 0.0031 + 12 0.0453 12 0.0453 + 8 1.297278 1 0.8095 1 0.0215 2 0.0282 3 0.8095 3 0.0215 4 0.0215 + 4 0.8095 5 0.0453 5 0.0453 6 0.0031 6 0.0031 7 0.4856 + 9 0.0453 9 0.0453 10 0.0031 10 0.0031 11 0.0453 11 0.0453 + 12 0.0031 12 0.0031 + 9 1.297278 1 0.0215 1 0.8095 2 0.8095 2 0.0215 3 0.0282 4 0.0215 + 4 0.8095 5 0.0031 5 0.0031 6 0.0453 6 0.0453 7 0.0031 + 7 0.0031 8 0.0453 8 0.0453 10 0.4856 11 0.0031 11 0.0031 + 12 0.0453 12 0.0453 + 10 1.297278 1 0.8095 1 0.0215 2 0.0215 2 0.8095 3 0.0282 4 0.8095 + 4 0.0215 5 0.0453 5 0.0453 6 0.0031 6 0.0031 7 0.0453 + 7 0.0453 8 0.0031 8 0.0031 9 0.4856 11 0.0453 11 0.0453 + 12 0.0031 12 0.0031 + 11 1.297278 1 0.0215 1 0.8095 2 0.0215 2 0.8095 3 0.8095 3 0.0215 + 4 0.0282 5 0.0031 5 0.0031 6 0.0453 6 0.0453 7 0.0031 + 7 0.0031 8 0.0453 8 0.0453 9 0.0031 9 0.0031 10 0.0453 + 10 0.0453 12 0.4856 + 12 1.297278 1 0.8095 1 0.0215 2 0.8095 2 0.0215 3 0.0215 3 0.8095 + 4 0.0282 5 0.0453 5 0.0453 6 0.0031 6 0.0031 7 0.0453 + 7 0.0453 8 0.0031 8 0.0031 9 0.0453 9 0.0453 10 0.0031 + 10 0.0031 11 0.4856 + + ReaxFF: Bond Order sigma prime: + + 1 5 0.0282 6 0.0282 7 0.0215 7 0.8095 8 0.8095 8 0.0215 + 9 0.0215 9 0.8095 10 0.8095 10 0.0215 11 0.0215 11 0.8095 + 12 0.8095 12 0.0215 + 2 5 0.8095 5 0.0215 6 0.0215 6 0.8095 7 0.0282 8 0.0282 + 9 0.8095 9 0.0215 10 0.0215 10 0.8095 11 0.0215 11 0.8095 + 12 0.8095 12 0.0215 + 3 5 0.8095 5 0.0215 6 0.0215 6 0.8095 7 0.0215 7 0.8095 + 8 0.8095 8 0.0215 9 0.0282 10 0.0282 11 0.8095 11 0.0215 + 12 0.0215 12 0.8095 + 4 5 0.8095 5 0.0215 6 0.0215 6 0.8095 7 0.8095 7 0.0215 + 8 0.0215 8 0.8095 9 0.0215 9 0.8095 10 0.8095 10 0.0215 + 11 0.0282 12 0.0282 + 5 1 0.0282 2 0.8095 2 0.0215 3 0.8095 3 0.0215 4 0.8095 + 4 0.0215 6 0.4790 7 0.0031 7 0.0031 8 0.0453 8 0.0453 + 9 0.0031 9 0.0031 10 0.0453 10 0.0453 11 0.0031 11 0.0031 + 12 0.0453 12 0.0453 + 6 1 0.0282 2 0.0215 2 0.8095 3 0.0215 3 0.8095 4 0.0215 + 4 0.8095 5 0.4790 7 0.0453 7 0.0453 8 0.0031 8 0.0031 + 9 0.0453 9 0.0453 10 0.0031 10 0.0031 11 0.0453 11 0.0453 + 12 0.0031 12 0.0031 + 7 1 0.0215 1 0.8095 2 0.0282 3 0.0215 3 0.8095 4 0.8095 + 4 0.0215 5 0.0031 5 0.0031 6 0.0453 6 0.0453 8 0.4790 + 9 0.0031 9 0.0031 10 0.0453 10 0.0453 11 0.0031 11 0.0031 + 12 0.0453 12 0.0453 + 8 1 0.8095 1 0.0215 2 0.0282 3 0.8095 3 0.0215 4 0.0215 + 4 0.8095 5 0.0453 5 0.0453 6 0.0031 6 0.0031 7 0.4790 + 9 0.0453 9 0.0453 10 0.0031 10 0.0031 11 0.0453 11 0.0453 + 12 0.0031 12 0.0031 + 9 1 0.0215 1 0.8095 2 0.8095 2 0.0215 3 0.0282 4 0.0215 + 4 0.8095 5 0.0031 5 0.0031 6 0.0453 6 0.0453 7 0.0031 + 7 0.0031 8 0.0453 8 0.0453 10 0.4790 11 0.0031 11 0.0031 + 12 0.0453 12 0.0453 + 10 1 0.8095 1 0.0215 2 0.0215 2 0.8095 3 0.0282 4 0.8095 + 4 0.0215 5 0.0453 5 0.0453 6 0.0031 6 0.0031 7 0.0453 + 7 0.0453 8 0.0031 8 0.0031 9 0.4790 11 0.0453 11 0.0453 + 12 0.0031 12 0.0031 + 11 1 0.0215 1 0.8095 2 0.0215 2 0.8095 3 0.8095 3 0.0215 + 4 0.0282 5 0.0031 5 0.0031 6 0.0453 6 0.0453 7 0.0031 + 7 0.0031 8 0.0453 8 0.0453 9 0.0031 9 0.0031 10 0.0453 + 10 0.0453 12 0.4790 + 12 1 0.8095 1 0.0215 2 0.8095 2 0.0215 3 0.0215 3 0.8095 + 4 0.0282 5 0.0453 5 0.0453 6 0.0031 6 0.0031 7 0.0453 + 7 0.0453 8 0.0031 8 0.0031 9 0.0453 9 0.0453 10 0.0031 + 10 0.0031 11 0.4790 + + ReaxFF: Bond Order pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0066 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0066 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0066 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0066 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0066 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0066 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0066 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0066 + + ReaxFF: Bond Order pi-pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.042656 5 0.0282 6 0.0282 7 0.0215 7 0.8095 8 0.8095 8 0.0215 + 9 0.0215 9 0.8095 10 0.8095 10 0.0215 11 0.0215 11 0.8095 + 12 0.8095 12 0.0215 + 2 2.042656 5 0.8095 5 0.0215 6 0.0215 6 0.8095 7 0.0282 8 0.0282 + 9 0.8095 9 0.0215 10 0.0215 10 0.8095 11 0.0215 11 0.8095 + 12 0.8095 12 0.0215 + 3 2.042656 5 0.8095 5 0.0215 6 0.0215 6 0.8095 7 0.0215 7 0.8095 + 8 0.8095 8 0.0215 9 0.0282 10 0.0282 11 0.8095 11 0.0215 + 12 0.0215 12 0.8095 + 4 2.042656 5 0.8095 5 0.0215 6 0.0215 6 0.8095 7 0.8095 7 0.0215 + 8 0.0215 8 0.8095 9 0.0215 9 0.8095 10 0.8095 10 0.0215 + 11 0.0282 12 0.0282 + 5 0.991989 1 0.0282 2 0.8095 2 0.0215 3 0.8095 3 0.0215 4 0.8095 + 4 0.0215 6 0.2946 7 0.0019 7 0.0019 8 0.0275 8 0.0275 + 9 0.0019 9 0.0019 10 0.0275 10 0.0275 11 0.0019 11 0.0019 + 12 0.0275 12 0.0275 + 6 0.991989 1 0.0282 2 0.0215 2 0.8095 3 0.0215 3 0.8095 4 0.0215 + 4 0.8095 5 0.2946 7 0.0275 7 0.0275 8 0.0019 8 0.0019 + 9 0.0275 9 0.0275 10 0.0019 10 0.0019 11 0.0275 11 0.0275 + 12 0.0019 12 0.0019 + 7 0.991989 1 0.0215 1 0.8095 2 0.0282 3 0.0215 3 0.8095 4 0.8095 + 4 0.0215 5 0.0019 5 0.0019 6 0.0275 6 0.0275 8 0.2946 + 9 0.0019 9 0.0019 10 0.0275 10 0.0275 11 0.0019 11 0.0019 + 12 0.0275 12 0.0275 + 8 0.991989 1 0.8095 1 0.0215 2 0.0282 3 0.8095 3 0.0215 4 0.0215 + 4 0.8095 5 0.0275 5 0.0275 6 0.0019 6 0.0019 7 0.2946 + 9 0.0275 9 0.0275 10 0.0019 10 0.0019 11 0.0275 11 0.0275 + 12 0.0019 12 0.0019 + 9 0.991989 1 0.0215 1 0.8095 2 0.8095 2 0.0215 3 0.0282 4 0.0215 + 4 0.8095 5 0.0019 5 0.0019 6 0.0275 6 0.0275 7 0.0019 + 7 0.0019 8 0.0275 8 0.0275 10 0.2946 11 0.0019 11 0.0019 + 12 0.0275 12 0.0275 + 10 0.991989 1 0.8095 1 0.0215 2 0.0215 2 0.8095 3 0.0282 4 0.8095 + 4 0.0215 5 0.0275 5 0.0275 6 0.0019 6 0.0019 7 0.0275 + 7 0.0275 8 0.0019 8 0.0019 9 0.2946 11 0.0275 11 0.0275 + 12 0.0019 12 0.0019 + 11 0.991989 1 0.0215 1 0.8095 2 0.0215 2 0.8095 3 0.8095 3 0.0215 + 4 0.0282 5 0.0019 5 0.0019 6 0.0275 6 0.0275 7 0.0019 + 7 0.0019 8 0.0275 8 0.0275 9 0.0019 9 0.0019 10 0.0275 + 10 0.0275 12 0.2946 + 12 0.991989 1 0.8095 1 0.0215 2 0.8095 2 0.0215 3 0.0215 3 0.8095 + 4 0.0282 5 0.0275 5 0.0275 6 0.0019 6 0.0019 7 0.0275 + 7 0.0275 8 0.0019 8 0.0019 9 0.0275 9 0.0275 10 0.0019 + 10 0.0019 11 0.2946 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.997501 + 6 0.997501 + 7 0.997501 + 8 0.997501 + 9 0.997501 + 10 0.997501 + 11 0.997501 + 12 0.997501 + + + ReaxFF : Energy contributions: + + E(bond) = -68.38620633 eV = -1577.0132723 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21096237 eV = 27.9252767 kcal + E(over) = 9.07853011 eV = 209.3545358 kcal + E(under) = 0.00000024 eV = 0.0000055 kcal + E(val) = 12.90396576 eV = 297.5706119 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.41703209 eV = 9.6169268 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.50741442 eV = 80.8823794 kcal + E(coulomb) = -3.06125611 eV = -70.5937904 kcal + E(self) = -0.29088514 eV = -6.7079278 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.835118 5 0.0058 6 0.0058 7 0.0281 7 0.7758 8 0.7758 8 0.0281 + 9 0.0281 9 0.7758 10 0.7758 10 0.0281 11 0.0281 11 0.7758 + 12 0.7758 12 0.0281 + 2 1.835118 5 0.7758 5 0.0281 6 0.0281 6 0.7758 7 0.0058 8 0.0058 + 9 0.7758 9 0.0281 10 0.0281 10 0.7758 11 0.0281 11 0.7758 + 12 0.7758 12 0.0281 + 3 1.835118 5 0.7758 5 0.0281 6 0.0281 6 0.7758 7 0.0281 7 0.7758 + 8 0.7758 8 0.0281 9 0.0058 10 0.0058 11 0.7758 11 0.0281 + 12 0.0281 12 0.7758 + 4 1.835118 5 0.7758 5 0.0281 6 0.0281 6 0.7758 7 0.7758 7 0.0281 + 8 0.0281 8 0.7758 9 0.0281 9 0.7758 10 0.7758 10 0.0281 + 11 0.0058 12 0.0058 + 5 1.307594 1 0.0058 2 0.7758 2 0.0281 3 0.7758 3 0.0281 4 0.7758 + 4 0.0281 6 0.7729 7 0.0010 7 0.0010 8 0.0185 8 0.0185 + 9 0.0010 9 0.0010 10 0.0185 10 0.0185 11 0.0010 11 0.0010 + 12 0.0185 12 0.0185 + 6 1.307594 1 0.0058 2 0.0281 2 0.7758 3 0.0281 3 0.7758 4 0.0281 + 4 0.7758 5 0.7729 7 0.0185 7 0.0185 8 0.0010 8 0.0010 + 9 0.0185 9 0.0185 10 0.0010 10 0.0010 11 0.0185 11 0.0185 + 12 0.0010 12 0.0010 + 7 1.307594 1 0.0281 1 0.7758 2 0.0058 3 0.0281 3 0.7758 4 0.7758 + 4 0.0281 5 0.0010 5 0.0010 6 0.0185 6 0.0185 8 0.7729 + 9 0.0010 9 0.0010 10 0.0185 10 0.0185 11 0.0010 11 0.0010 + 12 0.0185 12 0.0185 + 8 1.307594 1 0.7758 1 0.0281 2 0.0058 3 0.7758 3 0.0281 4 0.0281 + 4 0.7758 5 0.0185 5 0.0185 6 0.0010 6 0.0010 7 0.7729 + 9 0.0185 9 0.0185 10 0.0010 10 0.0010 11 0.0185 11 0.0185 + 12 0.0010 12 0.0010 + 9 1.307594 1 0.0281 1 0.7758 2 0.7758 2 0.0281 3 0.0058 4 0.0281 + 4 0.7758 5 0.0010 5 0.0010 6 0.0185 6 0.0185 7 0.0010 + 7 0.0010 8 0.0185 8 0.0185 10 0.7729 11 0.0010 11 0.0010 + 12 0.0185 12 0.0185 + 10 1.307594 1 0.7758 1 0.0281 2 0.0281 2 0.7758 3 0.0058 4 0.7758 + 4 0.0281 5 0.0185 5 0.0185 6 0.0010 6 0.0010 7 0.0185 + 7 0.0185 8 0.0010 8 0.0010 9 0.7729 11 0.0185 11 0.0185 + 12 0.0010 12 0.0010 + 11 1.307594 1 0.0281 1 0.7758 2 0.0281 2 0.7758 3 0.7758 3 0.0281 + 4 0.0058 5 0.0010 5 0.0010 6 0.0185 6 0.0185 7 0.0010 + 7 0.0010 8 0.0185 8 0.0185 9 0.0010 9 0.0010 10 0.0185 + 10 0.0185 12 0.7729 + 12 1.307594 1 0.7758 1 0.0281 2 0.7758 2 0.0281 3 0.0281 3 0.7758 + 4 0.0058 5 0.0185 5 0.0185 6 0.0010 6 0.0010 7 0.0185 + 7 0.0185 8 0.0010 8 0.0010 9 0.0185 9 0.0185 10 0.0010 + 10 0.0010 11 0.7729 + + ReaxFF: Bond Order sigma prime: + + 1 5 0.0058 6 0.0058 7 0.0281 7 0.7758 8 0.7758 8 0.0281 + 9 0.0281 9 0.7758 10 0.7758 10 0.0281 11 0.0281 11 0.7758 + 12 0.7758 12 0.0281 + 2 5 0.7758 5 0.0281 6 0.0281 6 0.7758 7 0.0058 8 0.0058 + 9 0.7758 9 0.0281 10 0.0281 10 0.7758 11 0.0281 11 0.7758 + 12 0.7758 12 0.0281 + 3 5 0.7758 5 0.0281 6 0.0281 6 0.7758 7 0.0281 7 0.7758 + 8 0.7758 8 0.0281 9 0.0058 10 0.0058 11 0.7758 11 0.0281 + 12 0.0281 12 0.7758 + 4 5 0.7758 5 0.0281 6 0.0281 6 0.7758 7 0.7758 7 0.0281 + 8 0.0281 8 0.7758 9 0.0281 9 0.7758 10 0.7758 10 0.0281 + 11 0.0058 12 0.0058 + 5 1 0.0058 2 0.7758 2 0.0281 3 0.7758 3 0.0281 4 0.7758 + 4 0.0281 6 0.6672 7 0.0010 7 0.0010 8 0.0185 8 0.0185 + 9 0.0010 9 0.0010 10 0.0185 10 0.0185 11 0.0010 11 0.0010 + 12 0.0185 12 0.0185 + 6 1 0.0058 2 0.0281 2 0.7758 3 0.0281 3 0.7758 4 0.0281 + 4 0.7758 5 0.6672 7 0.0185 7 0.0185 8 0.0010 8 0.0010 + 9 0.0185 9 0.0185 10 0.0010 10 0.0010 11 0.0185 11 0.0185 + 12 0.0010 12 0.0010 + 7 1 0.0281 1 0.7758 2 0.0058 3 0.0281 3 0.7758 4 0.7758 + 4 0.0281 5 0.0010 5 0.0010 6 0.0185 6 0.0185 8 0.6672 + 9 0.0010 9 0.0010 10 0.0185 10 0.0185 11 0.0010 11 0.0010 + 12 0.0185 12 0.0185 + 8 1 0.7758 1 0.0281 2 0.0058 3 0.7758 3 0.0281 4 0.0281 + 4 0.7758 5 0.0185 5 0.0185 6 0.0010 6 0.0010 7 0.6672 + 9 0.0185 9 0.0185 10 0.0010 10 0.0010 11 0.0185 11 0.0185 + 12 0.0010 12 0.0010 + 9 1 0.0281 1 0.7758 2 0.7758 2 0.0281 3 0.0058 4 0.0281 + 4 0.7758 5 0.0010 5 0.0010 6 0.0185 6 0.0185 7 0.0010 + 7 0.0010 8 0.0185 8 0.0185 10 0.6672 11 0.0010 11 0.0010 + 12 0.0185 12 0.0185 + 10 1 0.7758 1 0.0281 2 0.0281 2 0.7758 3 0.0058 4 0.7758 + 4 0.0281 5 0.0185 5 0.0185 6 0.0010 6 0.0010 7 0.0185 + 7 0.0185 8 0.0010 8 0.0010 9 0.6672 11 0.0185 11 0.0185 + 12 0.0010 12 0.0010 + 11 1 0.0281 1 0.7758 2 0.0281 2 0.7758 3 0.7758 3 0.0281 + 4 0.0058 5 0.0010 5 0.0010 6 0.0185 6 0.0185 7 0.0010 + 7 0.0010 8 0.0185 8 0.0185 9 0.0010 9 0.0010 10 0.0185 + 10 0.0185 12 0.6672 + 12 1 0.7758 1 0.0281 2 0.7758 2 0.0281 3 0.0281 3 0.7758 + 4 0.0058 5 0.0185 5 0.0185 6 0.0010 6 0.0010 7 0.0185 + 7 0.0185 8 0.0010 8 0.0010 9 0.0185 9 0.0185 10 0.0010 + 10 0.0010 11 0.6672 + + ReaxFF: Bond Order pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.1058 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.1058 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.1058 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.1058 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.1058 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.1058 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.1058 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.1058 + + ReaxFF: Bond Order pi-pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.835118 5 0.0058 6 0.0058 7 0.0281 7 0.7758 8 0.7758 8 0.0281 + 9 0.0281 9 0.7758 10 0.7758 10 0.0281 11 0.0281 11 0.7758 + 12 0.7758 12 0.0281 + 2 1.835118 5 0.7758 5 0.0281 6 0.0281 6 0.7758 7 0.0058 8 0.0058 + 9 0.7758 9 0.0281 10 0.0281 10 0.7758 11 0.0281 11 0.7758 + 12 0.7758 12 0.0281 + 3 1.835118 5 0.7758 5 0.0281 6 0.0281 6 0.7758 7 0.0281 7 0.7758 + 8 0.7758 8 0.0281 9 0.0058 10 0.0058 11 0.7758 11 0.0281 + 12 0.0281 12 0.7758 + 4 1.835118 5 0.7758 5 0.0281 6 0.0281 6 0.7758 7 0.7758 7 0.0281 + 8 0.0281 8 0.7758 9 0.0281 9 0.7758 10 0.7758 10 0.0281 + 11 0.0058 12 0.0058 + 5 0.955736 1 0.0058 2 0.7758 2 0.0281 3 0.7758 3 0.0281 4 0.7758 + 4 0.0281 6 0.4674 7 0.0006 7 0.0006 8 0.0112 8 0.0112 + 9 0.0006 9 0.0006 10 0.0112 10 0.0112 11 0.0006 11 0.0006 + 12 0.0112 12 0.0112 + 6 0.955736 1 0.0058 2 0.0281 2 0.7758 3 0.0281 3 0.7758 4 0.0281 + 4 0.7758 5 0.4674 7 0.0112 7 0.0112 8 0.0006 8 0.0006 + 9 0.0112 9 0.0112 10 0.0006 10 0.0006 11 0.0112 11 0.0112 + 12 0.0006 12 0.0006 + 7 0.955736 1 0.0281 1 0.7758 2 0.0058 3 0.0281 3 0.7758 4 0.7758 + 4 0.0281 5 0.0006 5 0.0006 6 0.0112 6 0.0112 8 0.4674 + 9 0.0006 9 0.0006 10 0.0112 10 0.0112 11 0.0006 11 0.0006 + 12 0.0112 12 0.0112 + 8 0.955736 1 0.7758 1 0.0281 2 0.0058 3 0.7758 3 0.0281 4 0.0281 + 4 0.7758 5 0.0112 5 0.0112 6 0.0006 6 0.0006 7 0.4674 + 9 0.0112 9 0.0112 10 0.0006 10 0.0006 11 0.0112 11 0.0112 + 12 0.0006 12 0.0006 + 9 0.955736 1 0.0281 1 0.7758 2 0.7758 2 0.0281 3 0.0058 4 0.0281 + 4 0.7758 5 0.0006 5 0.0006 6 0.0112 6 0.0112 7 0.0006 + 7 0.0006 8 0.0112 8 0.0112 10 0.4674 11 0.0006 11 0.0006 + 12 0.0112 12 0.0112 + 10 0.955736 1 0.7758 1 0.0281 2 0.0281 2 0.7758 3 0.0058 4 0.7758 + 4 0.0281 5 0.0112 5 0.0112 6 0.0006 6 0.0006 7 0.0112 + 7 0.0112 8 0.0006 8 0.0006 9 0.4674 11 0.0112 11 0.0112 + 12 0.0006 12 0.0006 + 11 0.955736 1 0.0281 1 0.7758 2 0.0281 2 0.7758 3 0.7758 3 0.0281 + 4 0.0058 5 0.0006 5 0.0006 6 0.0112 6 0.0112 7 0.0006 + 7 0.0006 8 0.0112 8 0.0112 9 0.0006 9 0.0006 10 0.0112 + 10 0.0112 12 0.4674 + 12 0.955736 1 0.7758 1 0.0281 2 0.7758 2 0.0281 3 0.0281 3 0.7758 + 4 0.0058 5 0.0112 5 0.0112 6 0.0006 6 0.0006 7 0.0112 + 7 0.0112 8 0.0006 8 0.0006 9 0.0112 9 0.0112 10 0.0006 + 10 0.0006 11 0.4674 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.996159 + 6 0.996159 + 7 0.996159 + 8 0.996159 + 9 0.996159 + 10 0.996159 + 11 0.996159 + 12 0.996159 + + + ReaxFF : Energy contributions: + + E(bond) = -66.95099515 eV = -1543.9167285 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.20933275 eV = 27.8876971 kcal + E(over) = 8.40032732 eV = 193.7149081 kcal + E(under) = 0.00000026 eV = 0.0000059 kcal + E(val) = 11.89499207 eV = 274.3032752 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.09534897 eV = 2.1987854 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.06945924 eV = 70.7829578 kcal + E(coulomb) = -2.91687571 eV = -67.2643206 kcal + E(self) = -0.38364556 eV = -8.8470200 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.618499 7 0.0363 7 0.7334 8 0.7334 8 0.0363 9 0.0363 9 0.7334 + 10 0.7334 10 0.0363 11 0.0363 11 0.7334 12 0.7334 12 0.0363 + 2 1.618499 5 0.7334 5 0.0363 6 0.0363 6 0.7334 9 0.7334 9 0.0363 + 10 0.0363 10 0.7334 11 0.0363 11 0.7334 12 0.7334 12 0.0363 + 3 1.618499 5 0.7334 5 0.0363 6 0.0363 6 0.7334 7 0.0363 7 0.7334 + 8 0.7334 8 0.0363 11 0.7334 11 0.0363 12 0.0363 12 0.7334 + 4 1.618499 5 0.7334 5 0.0363 6 0.0363 6 0.7334 7 0.7334 7 0.0363 + 8 0.0363 8 0.7334 9 0.0363 9 0.7334 10 0.7334 10 0.0363 + 5 1.569273 2 0.7334 2 0.0363 3 0.7334 3 0.0363 4 0.7334 4 0.0363 + 6 1.2287 8 0.0052 8 0.0052 10 0.0052 10 0.0052 12 0.0052 + 12 0.0052 + 6 1.569273 2 0.0363 2 0.7334 3 0.0363 3 0.7334 4 0.0363 4 0.7334 + 5 1.2287 7 0.0052 7 0.0052 9 0.0052 9 0.0052 11 0.0052 + 11 0.0052 + 7 1.569273 1 0.0363 1 0.7334 3 0.0363 3 0.7334 4 0.7334 4 0.0363 + 6 0.0052 6 0.0052 8 1.2287 10 0.0052 10 0.0052 12 0.0052 + 12 0.0052 + 8 1.569273 1 0.7334 1 0.0363 3 0.7334 3 0.0363 4 0.0363 4 0.7334 + 5 0.0052 5 0.0052 7 1.2287 9 0.0052 9 0.0052 11 0.0052 + 11 0.0052 + 9 1.569273 1 0.0363 1 0.7334 2 0.7334 2 0.0363 4 0.0363 4 0.7334 + 6 0.0052 6 0.0052 8 0.0052 8 0.0052 10 1.2287 12 0.0052 + 12 0.0052 + 10 1.569273 1 0.7334 1 0.0363 2 0.0363 2 0.7334 4 0.7334 4 0.0363 + 5 0.0052 5 0.0052 7 0.0052 7 0.0052 9 1.2287 11 0.0052 + 11 0.0052 + 11 1.569273 1 0.0363 1 0.7334 2 0.0363 2 0.7334 3 0.7334 3 0.0363 + 6 0.0052 6 0.0052 8 0.0052 8 0.0052 10 0.0052 10 0.0052 + 12 1.2287 + 12 1.569273 1 0.7334 1 0.0363 2 0.7334 2 0.0363 3 0.0363 3 0.7334 + 5 0.0052 5 0.0052 7 0.0052 7 0.0052 9 0.0052 9 0.0052 + 11 1.2287 + + ReaxFF: Bond Order sigma prime: + + 1 7 0.0363 7 0.7334 8 0.7334 8 0.0363 9 0.0363 9 0.7334 + 10 0.7334 10 0.0363 11 0.0363 11 0.7334 12 0.7334 12 0.0363 + 2 5 0.7334 5 0.0363 6 0.0363 6 0.7334 9 0.7334 9 0.0363 + 10 0.0363 10 0.7334 11 0.0363 11 0.7334 12 0.7334 12 0.0363 + 3 5 0.7334 5 0.0363 6 0.0363 6 0.7334 7 0.0363 7 0.7334 + 8 0.7334 8 0.0363 11 0.7334 11 0.0363 12 0.0363 12 0.7334 + 4 5 0.7334 5 0.0363 6 0.0363 6 0.7334 7 0.7334 7 0.0363 + 8 0.0363 8 0.7334 9 0.0363 9 0.7334 10 0.7334 10 0.0363 + 5 2 0.7334 2 0.0363 3 0.7334 3 0.0363 4 0.7334 4 0.0363 + 6 0.8166 8 0.0052 8 0.0052 10 0.0052 10 0.0052 12 0.0052 + 12 0.0052 + 6 2 0.0363 2 0.7334 3 0.0363 3 0.7334 4 0.0363 4 0.7334 + 5 0.8166 7 0.0052 7 0.0052 9 0.0052 9 0.0052 11 0.0052 + 11 0.0052 + 7 1 0.0363 1 0.7334 3 0.0363 3 0.7334 4 0.7334 4 0.0363 + 6 0.0052 6 0.0052 8 0.8166 10 0.0052 10 0.0052 12 0.0052 + 12 0.0052 + 8 1 0.7334 1 0.0363 3 0.7334 3 0.0363 4 0.0363 4 0.7334 + 5 0.0052 5 0.0052 7 0.8166 9 0.0052 9 0.0052 11 0.0052 + 11 0.0052 + 9 1 0.0363 1 0.7334 2 0.7334 2 0.0363 4 0.0363 4 0.7334 + 6 0.0052 6 0.0052 8 0.0052 8 0.0052 10 0.8166 12 0.0052 + 12 0.0052 + 10 1 0.7334 1 0.0363 2 0.0363 2 0.7334 4 0.7334 4 0.0363 + 5 0.0052 5 0.0052 7 0.0052 7 0.0052 9 0.8166 11 0.0052 + 11 0.0052 + 11 1 0.0363 1 0.7334 2 0.0363 2 0.7334 3 0.7334 3 0.0363 + 6 0.0052 6 0.0052 8 0.0052 8 0.0052 10 0.0052 10 0.0052 + 12 0.8166 + 12 1 0.7334 1 0.0363 2 0.7334 2 0.0363 3 0.0363 3 0.7334 + 5 0.0052 5 0.0052 7 0.0052 7 0.0052 9 0.0052 9 0.0052 + 11 0.8166 + + ReaxFF: Bond Order pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.4121 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.4121 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.4121 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.4121 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.4121 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.4121 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.4121 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.4121 + + ReaxFF: Bond Order pi-pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.618499 7 0.0363 7 0.7334 8 0.7334 8 0.0363 9 0.0363 9 0.7334 + 10 0.7334 10 0.0363 11 0.0363 11 0.7334 12 0.7334 12 0.0363 + 2 1.618499 5 0.7334 5 0.0363 6 0.0363 6 0.7334 9 0.7334 9 0.0363 + 10 0.0363 10 0.7334 11 0.0363 11 0.7334 12 0.7334 12 0.0363 + 3 1.618499 5 0.7334 5 0.0363 6 0.0363 6 0.7334 7 0.0363 7 0.7334 + 8 0.7334 8 0.0363 11 0.7334 11 0.0363 12 0.0363 12 0.7334 + 4 1.618499 5 0.7334 5 0.0363 6 0.0363 6 0.7334 7 0.7334 7 0.0363 + 8 0.0363 8 0.7334 9 0.0363 9 0.7334 10 0.7334 10 0.0363 + 5 1.015289 2 0.7334 2 0.0363 3 0.7334 3 0.0363 4 0.7334 4 0.0363 + 6 0.6885 8 0.0029 8 0.0029 10 0.0029 10 0.0029 12 0.0029 + 12 0.0029 + 6 1.015289 2 0.0363 2 0.7334 3 0.0363 3 0.7334 4 0.0363 4 0.7334 + 5 0.6885 7 0.0029 7 0.0029 9 0.0029 9 0.0029 11 0.0029 + 11 0.0029 + 7 1.015289 1 0.0363 1 0.7334 3 0.0363 3 0.7334 4 0.7334 4 0.0363 + 6 0.0029 6 0.0029 8 0.6885 10 0.0029 10 0.0029 12 0.0029 + 12 0.0029 + 8 1.015289 1 0.7334 1 0.0363 3 0.7334 3 0.0363 4 0.0363 4 0.7334 + 5 0.0029 5 0.0029 7 0.6885 9 0.0029 9 0.0029 11 0.0029 + 11 0.0029 + 9 1.015289 1 0.0363 1 0.7334 2 0.7334 2 0.0363 4 0.0363 4 0.7334 + 6 0.0029 6 0.0029 8 0.0029 8 0.0029 10 0.6885 12 0.0029 + 12 0.0029 + 10 1.015289 1 0.7334 1 0.0363 2 0.0363 2 0.7334 4 0.7334 4 0.0363 + 5 0.0029 5 0.0029 7 0.0029 7 0.0029 9 0.6885 11 0.0029 + 11 0.0029 + 11 1.015289 1 0.0363 1 0.7334 2 0.0363 2 0.7334 3 0.7334 3 0.0363 + 6 0.0029 6 0.0029 8 0.0029 8 0.0029 10 0.0029 10 0.0029 + 12 0.6885 + 12 1.015289 1 0.7334 1 0.0363 2 0.7334 2 0.0363 3 0.0363 3 0.7334 + 5 0.0029 5 0.0029 7 0.0029 7 0.0029 9 0.0029 9 0.0029 + 11 0.6885 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.998120 + 6 0.998120 + 7 0.998120 + 8 0.998120 + 9 0.998120 + 10 0.998120 + 11 0.998120 + 12 0.998120 + + + ReaxFF : Energy contributions: + + E(bond) = -66.44466496 eV = -1532.2405519 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21171416 eV = 27.9426131 kcal + E(over) = 8.07087408 eV = 186.1175846 kcal + E(under) = 0.00000003 eV = 0.0000008 kcal + E(val) = 10.80151452 eV = 249.0872454 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.01243962 eV = 0.2868626 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.43637056 eV = 79.2440796 kcal + E(coulomb) = -2.74529690 eV = -63.3076446 kcal + E(self) = -0.49241353 eV = -11.3552529 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.380722 7 0.0459 7 0.6843 8 0.6843 8 0.0459 9 0.0459 9 0.6843 + 10 0.6843 10 0.0459 11 0.0459 11 0.6843 12 0.6843 12 0.0459 + 2 1.380722 5 0.6843 5 0.0459 6 0.0459 6 0.6843 9 0.6843 9 0.0459 + 10 0.0459 10 0.6843 11 0.0459 11 0.6843 12 0.6843 12 0.0459 + 3 1.380722 5 0.6843 5 0.0459 6 0.0459 6 0.6843 7 0.0459 7 0.6843 + 8 0.6843 8 0.0459 11 0.6843 11 0.0459 12 0.0459 12 0.6843 + 4 1.380722 5 0.6843 5 0.0459 6 0.0459 6 0.6843 7 0.6843 7 0.0459 + 8 0.0459 8 0.6843 9 0.0459 9 0.6843 10 0.6843 10 0.0459 + 5 1.828458 2 0.6843 2 0.0459 3 0.6843 3 0.0459 4 0.6843 4 0.0459 + 6 1.6363 8 0.0003 8 0.0003 10 0.0003 10 0.0003 12 0.0003 + 12 0.0003 + 6 1.828458 2 0.0459 2 0.6843 3 0.0459 3 0.6843 4 0.0459 4 0.6843 + 5 1.6363 7 0.0003 7 0.0003 9 0.0003 9 0.0003 11 0.0003 + 11 0.0003 + 7 1.828458 1 0.0459 1 0.6843 3 0.0459 3 0.6843 4 0.6843 4 0.0459 + 6 0.0003 6 0.0003 8 1.6363 10 0.0003 10 0.0003 12 0.0003 + 12 0.0003 + 8 1.828458 1 0.6843 1 0.0459 3 0.6843 3 0.0459 4 0.0459 4 0.6843 + 5 0.0003 5 0.0003 7 1.6363 9 0.0003 9 0.0003 11 0.0003 + 11 0.0003 + 9 1.828458 1 0.0459 1 0.6843 2 0.6843 2 0.0459 4 0.0459 4 0.6843 + 6 0.0003 6 0.0003 8 0.0003 8 0.0003 10 1.6363 12 0.0003 + 12 0.0003 + 10 1.828458 1 0.6843 1 0.0459 2 0.0459 2 0.6843 4 0.6843 4 0.0459 + 5 0.0003 5 0.0003 7 0.0003 7 0.0003 9 1.6363 11 0.0003 + 11 0.0003 + 11 1.828458 1 0.0459 1 0.6843 2 0.0459 2 0.6843 3 0.6843 3 0.0459 + 6 0.0003 6 0.0003 8 0.0003 8 0.0003 10 0.0003 10 0.0003 + 12 1.6363 + 12 1.828458 1 0.6843 1 0.0459 2 0.6843 2 0.0459 3 0.0459 3 0.6843 + 5 0.0003 5 0.0003 7 0.0003 7 0.0003 9 0.0003 9 0.0003 + 11 1.6363 + + ReaxFF: Bond Order sigma prime: + + 1 7 0.0459 7 0.6843 8 0.6843 8 0.0459 9 0.0459 9 0.6843 + 10 0.6843 10 0.0459 11 0.0459 11 0.6843 12 0.6843 12 0.0459 + 2 5 0.6843 5 0.0459 6 0.0459 6 0.6843 9 0.6843 9 0.0459 + 10 0.0459 10 0.6843 11 0.0459 11 0.6843 12 0.6843 12 0.0459 + 3 5 0.6843 5 0.0459 6 0.0459 6 0.6843 7 0.0459 7 0.6843 + 8 0.6843 8 0.0459 11 0.6843 11 0.0459 12 0.0459 12 0.6843 + 4 5 0.6843 5 0.0459 6 0.0459 6 0.6843 7 0.6843 7 0.0459 + 8 0.0459 8 0.6843 9 0.0459 9 0.6843 10 0.6843 10 0.0459 + 5 2 0.6843 2 0.0459 3 0.6843 3 0.0459 4 0.6843 4 0.0459 + 6 0.9096 8 0.0003 8 0.0003 10 0.0003 10 0.0003 12 0.0003 + 12 0.0003 + 6 2 0.0459 2 0.6843 3 0.0459 3 0.6843 4 0.0459 4 0.6843 + 5 0.9096 7 0.0003 7 0.0003 9 0.0003 9 0.0003 11 0.0003 + 11 0.0003 + 7 1 0.0459 1 0.6843 3 0.0459 3 0.6843 4 0.6843 4 0.0459 + 6 0.0003 6 0.0003 8 0.9096 10 0.0003 10 0.0003 12 0.0003 + 12 0.0003 + 8 1 0.6843 1 0.0459 3 0.6843 3 0.0459 4 0.0459 4 0.6843 + 5 0.0003 5 0.0003 7 0.9096 9 0.0003 9 0.0003 11 0.0003 + 11 0.0003 + 9 1 0.0459 1 0.6843 2 0.6843 2 0.0459 4 0.0459 4 0.6843 + 6 0.0003 6 0.0003 8 0.0003 8 0.0003 10 0.9096 12 0.0003 + 12 0.0003 + 10 1 0.6843 1 0.0459 2 0.0459 2 0.6843 4 0.6843 4 0.0459 + 5 0.0003 5 0.0003 7 0.0003 7 0.0003 9 0.9096 11 0.0003 + 11 0.0003 + 11 1 0.0459 1 0.6843 2 0.0459 2 0.6843 3 0.6843 3 0.0459 + 6 0.0003 6 0.0003 8 0.0003 8 0.0003 10 0.0003 10 0.0003 + 12 0.9096 + 12 1 0.6843 1 0.0459 2 0.6843 2 0.0459 3 0.0459 3 0.6843 + 5 0.0003 5 0.0003 7 0.0003 7 0.0003 9 0.0003 9 0.0003 + 11 0.9096 + + ReaxFF: Bond Order pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.7267 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.7267 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.7267 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.7267 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.7267 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.7267 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.7267 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.7267 + + ReaxFF: Bond Order pi-pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.380722 7 0.0459 7 0.6843 8 0.6843 8 0.0459 9 0.0459 9 0.6843 + 10 0.6843 10 0.0459 11 0.0459 11 0.6843 12 0.6843 12 0.0459 + 2 1.380722 5 0.6843 5 0.0459 6 0.0459 6 0.6843 9 0.6843 9 0.0459 + 10 0.0459 10 0.6843 11 0.0459 11 0.6843 12 0.6843 12 0.0459 + 3 1.380722 5 0.6843 5 0.0459 6 0.0459 6 0.6843 7 0.0459 7 0.6843 + 8 0.6843 8 0.0459 11 0.6843 11 0.0459 12 0.0459 12 0.6843 + 4 1.380722 5 0.6843 5 0.0459 6 0.0459 6 0.6843 7 0.6843 7 0.0459 + 8 0.0459 8 0.6843 9 0.0459 9 0.6843 10 0.6843 10 0.0459 + 5 1.046109 2 0.6843 2 0.0459 3 0.6843 3 0.0459 4 0.6843 4 0.0459 + 6 0.8548 8 0.0002 8 0.0002 10 0.0002 10 0.0002 12 0.0002 + 12 0.0002 + 6 1.046109 2 0.0459 2 0.6843 3 0.0459 3 0.6843 4 0.0459 4 0.6843 + 5 0.8548 7 0.0002 7 0.0002 9 0.0002 9 0.0002 11 0.0002 + 11 0.0002 + 7 1.046109 1 0.0459 1 0.6843 3 0.0459 3 0.6843 4 0.6843 4 0.0459 + 6 0.0002 6 0.0002 8 0.8548 10 0.0002 10 0.0002 12 0.0002 + 12 0.0002 + 8 1.046109 1 0.6843 1 0.0459 3 0.6843 3 0.0459 4 0.0459 4 0.6843 + 5 0.0002 5 0.0002 7 0.8548 9 0.0002 9 0.0002 11 0.0002 + 11 0.0002 + 9 1.046109 1 0.0459 1 0.6843 2 0.6843 2 0.0459 4 0.0459 4 0.6843 + 6 0.0002 6 0.0002 8 0.0002 8 0.0002 10 0.8548 12 0.0002 + 12 0.0002 + 10 1.046109 1 0.6843 1 0.0459 2 0.0459 2 0.6843 4 0.6843 4 0.0459 + 5 0.0002 5 0.0002 7 0.0002 7 0.0002 9 0.8548 11 0.0002 + 11 0.0002 + 11 1.046109 1 0.0459 1 0.6843 2 0.0459 2 0.6843 3 0.6843 3 0.0459 + 6 0.0002 6 0.0002 8 0.0002 8 0.0002 10 0.0002 10 0.0002 + 12 0.8548 + 12 1.046109 1 0.6843 1 0.0459 2 0.6843 2 0.0459 3 0.0459 3 0.6843 + 5 0.0002 5 0.0002 7 0.0002 7 0.0002 9 0.0002 9 0.0002 + 11 0.8548 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.998723 + 6 0.998723 + 7 0.998723 + 8 0.998723 + 9 0.998723 + 10 0.998723 + 11 0.998723 + 12 0.998723 + + + ReaxFF : Energy contributions: + + E(bond) = -65.20583227 eV = -1503.6725744 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21244618 eV = 27.9594938 kcal + E(over) = 7.57148296 eV = 174.6014256 kcal + E(under) = 0.00000001 eV = 0.0000002 kcal + E(val) = 9.78068165 eV = 225.5464312 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.00000000 eV = 0.0000000 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.01833676 eV = 115.7248530 kcal + E(coulomb) = -2.55598261 eV = -58.9419814 kcal + E(self) = -0.61042652 eV = -14.0766796 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.632275 5 0.0000 6 0.0000 7 0.0358 7 0.7363 8 0.7363 8 0.0358 + 9 0.0358 9 0.7363 10 0.7363 10 0.0358 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 2 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0000 8 0.0000 + 9 0.7363 9 0.0358 10 0.0358 10 0.7363 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 3 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0358 7 0.7363 + 8 0.7363 8 0.0358 9 0.0000 10 0.0000 11 0.7363 11 0.0358 + 12 0.0358 12 0.7363 + 4 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.7363 7 0.0358 + 8 0.0358 8 0.7363 9 0.0358 9 0.7363 10 0.7363 10 0.0358 + 11 0.0000 12 0.0000 + 5 1.549417 1 0.0000 2 0.7363 2 0.0358 3 0.7363 3 0.0358 4 0.7363 + 4 0.0358 6 1.1989 8 0.0057 8 0.0057 10 0.0057 10 0.0057 + 12 0.0057 12 0.0057 + 6 1.549417 1 0.0000 2 0.0358 2 0.7363 3 0.0358 3 0.7363 4 0.0358 + 4 0.7363 5 1.1989 7 0.0057 7 0.0057 9 0.0057 9 0.0057 + 11 0.0057 11 0.0057 + 7 1.549417 1 0.0358 1 0.7363 2 0.0000 3 0.0358 3 0.7363 4 0.7363 + 4 0.0358 6 0.0057 6 0.0057 8 1.1989 10 0.0057 10 0.0057 + 12 0.0057 12 0.0057 + 8 1.549417 1 0.7363 1 0.0358 2 0.0000 3 0.7363 3 0.0358 4 0.0358 + 4 0.7363 5 0.0057 5 0.0057 7 1.1989 9 0.0057 9 0.0057 + 11 0.0057 11 0.0057 + 9 1.549417 1 0.0358 1 0.7363 2 0.7363 2 0.0358 3 0.0000 4 0.0358 + 4 0.7363 6 0.0057 6 0.0057 8 0.0057 8 0.0057 10 1.1989 + 12 0.0057 12 0.0057 + 10 1.549417 1 0.7363 1 0.0358 2 0.0358 2 0.7363 3 0.0000 4 0.7363 + 4 0.0358 5 0.0057 5 0.0057 7 0.0057 7 0.0057 9 1.1989 + 11 0.0057 11 0.0057 + 11 1.549417 1 0.0358 1 0.7363 2 0.0358 2 0.7363 3 0.7363 3 0.0358 + 4 0.0000 6 0.0057 6 0.0057 8 0.0057 8 0.0057 10 0.0057 + 10 0.0057 12 1.1989 + 12 1.549417 1 0.7363 1 0.0358 2 0.7363 2 0.0358 3 0.0358 3 0.7363 + 4 0.0000 5 0.0057 5 0.0057 7 0.0057 7 0.0057 9 0.0057 + 9 0.0057 11 1.1989 + + ReaxFF: Bond Order sigma prime: + + 1 5 0.0000 6 0.0000 7 0.0358 7 0.7363 8 0.7363 8 0.0358 + 9 0.0358 9 0.7363 10 0.7363 10 0.0358 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 2 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0000 8 0.0000 + 9 0.7363 9 0.0358 10 0.0358 10 0.7363 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 3 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0358 7 0.7363 + 8 0.7363 8 0.0358 9 0.0000 10 0.0000 11 0.7363 11 0.0358 + 12 0.0358 12 0.7363 + 4 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.7363 7 0.0358 + 8 0.0358 8 0.7363 9 0.0358 9 0.7363 10 0.7363 10 0.0358 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.7363 2 0.0358 3 0.7363 3 0.0358 4 0.7363 + 4 0.0358 6 0.8090 8 0.0057 8 0.0057 10 0.0057 10 0.0057 + 12 0.0057 12 0.0057 + 6 1 0.0000 2 0.0358 2 0.7363 3 0.0358 3 0.7363 4 0.0358 + 4 0.7363 5 0.8090 7 0.0057 7 0.0057 9 0.0057 9 0.0057 + 11 0.0057 11 0.0057 + 7 1 0.0358 1 0.7363 2 0.0000 3 0.0358 3 0.7363 4 0.7363 + 4 0.0358 6 0.0057 6 0.0057 8 0.8090 10 0.0057 10 0.0057 + 12 0.0057 12 0.0057 + 8 1 0.7363 1 0.0358 2 0.0000 3 0.7363 3 0.0358 4 0.0358 + 4 0.7363 5 0.0057 5 0.0057 7 0.8090 9 0.0057 9 0.0057 + 11 0.0057 11 0.0057 + 9 1 0.0358 1 0.7363 2 0.7363 2 0.0358 3 0.0000 4 0.0358 + 4 0.7363 6 0.0057 6 0.0057 8 0.0057 8 0.0057 10 0.8090 + 12 0.0057 12 0.0057 + 10 1 0.7363 1 0.0358 2 0.0358 2 0.7363 3 0.0000 4 0.7363 + 4 0.0358 5 0.0057 5 0.0057 7 0.0057 7 0.0057 9 0.8090 + 11 0.0057 11 0.0057 + 11 1 0.0358 1 0.7363 2 0.0358 2 0.7363 3 0.7363 3 0.0358 + 4 0.0000 6 0.0057 6 0.0057 8 0.0057 8 0.0057 10 0.0057 + 10 0.0057 12 0.8090 + 12 1 0.7363 1 0.0358 2 0.7363 2 0.0358 3 0.0358 3 0.7363 + 4 0.0000 5 0.0057 5 0.0057 7 0.0057 7 0.0057 9 0.0057 + 9 0.0057 11 0.8090 + + ReaxFF: Bond Order pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.3899 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.3899 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.3899 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.3899 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.3899 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.3899 + 11 0.0000 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 + 10 0.0000 12 0.3899 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 + 9 0.0000 11 0.3899 + + ReaxFF: Bond Order pi-pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 + 9 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.632275 5 0.0000 6 0.0000 7 0.0358 7 0.7363 8 0.7363 8 0.0358 + 9 0.0358 9 0.7363 10 0.7363 10 0.0358 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 2 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0000 8 0.0000 + 9 0.7363 9 0.0358 10 0.0358 10 0.7363 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 3 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0358 7 0.7363 + 8 0.7363 8 0.0358 9 0.0000 10 0.0000 11 0.7363 11 0.0358 + 12 0.0358 12 0.7363 + 4 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.7363 7 0.0358 + 8 0.0358 8 0.7363 9 0.0358 9 0.7363 10 0.7363 10 0.0358 + 11 0.0000 12 0.0000 + 5 1.011057 1 0.0000 2 0.7363 2 0.0358 3 0.7363 3 0.0358 4 0.7363 + 4 0.0358 6 0.6755 8 0.0032 8 0.0032 10 0.0032 10 0.0032 + 12 0.0032 12 0.0032 + 6 1.011057 1 0.0000 2 0.0358 2 0.7363 3 0.0358 3 0.7363 4 0.0358 + 4 0.7363 5 0.6755 7 0.0032 7 0.0032 9 0.0032 9 0.0032 + 11 0.0032 11 0.0032 + 7 1.011057 1 0.0358 1 0.7363 2 0.0000 3 0.0358 3 0.7363 4 0.7363 + 4 0.0358 6 0.0032 6 0.0032 8 0.6755 10 0.0032 10 0.0032 + 12 0.0032 12 0.0032 + 8 1.011057 1 0.7363 1 0.0358 2 0.0000 3 0.7363 3 0.0358 4 0.0358 + 4 0.7363 5 0.0032 5 0.0032 7 0.6755 9 0.0032 9 0.0032 + 11 0.0032 11 0.0032 + 9 1.011057 1 0.0358 1 0.7363 2 0.7363 2 0.0358 3 0.0000 4 0.0358 + 4 0.7363 6 0.0032 6 0.0032 8 0.0032 8 0.0032 10 0.6755 + 12 0.0032 12 0.0032 + 10 1.011057 1 0.7363 1 0.0358 2 0.0358 2 0.7363 3 0.0000 4 0.7363 + 4 0.0358 5 0.0032 5 0.0032 7 0.0032 7 0.0032 9 0.6755 + 11 0.0032 11 0.0032 + 11 1.011057 1 0.0358 1 0.7363 2 0.0358 2 0.7363 3 0.7363 3 0.0358 + 4 0.0000 6 0.0032 6 0.0032 8 0.0032 8 0.0032 10 0.0032 + 10 0.0032 12 0.6755 + 12 1.011057 1 0.7363 1 0.0358 2 0.7363 2 0.0358 3 0.0358 3 0.7363 + 4 0.0000 5 0.0032 5 0.0032 7 0.0032 7 0.0032 9 0.0032 + 9 0.0032 11 0.6755 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.998020 + 6 0.998020 + 7 0.998020 + 8 0.998020 + 9 0.998020 + 10 0.998020 + 11 0.998020 + 12 0.998020 + + + ReaxFF : Energy contributions: + + E(bond) = -66.48054561 eV = -1533.0679740 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21159185 eV = 27.9397926 kcal + E(over) = 8.09031646 eV = 186.5659338 kcal + E(under) = 0.00000004 eV = 0.0000009 kcal + E(val) = 10.86758014 eV = 250.6107452 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.01463261 eV = 0.3374338 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.38258871 eV = 78.0038487 kcal + E(coulomb) = -2.75656650 eV = -63.5675262 kcal + E(self) = -0.48532062 eV = -11.1916876 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.632275 5 0.0000 6 0.0000 7 0.0358 7 0.7363 8 0.7363 8 0.0358 + 9 0.0358 9 0.7363 10 0.7363 10 0.0358 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 2 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0000 8 0.0000 + 9 0.7363 9 0.0358 10 0.0358 10 0.7363 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 3 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0358 7 0.7363 + 8 0.7363 8 0.0358 9 0.0000 10 0.0000 11 0.7363 11 0.0358 + 12 0.0358 12 0.7363 + 4 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.7363 7 0.0358 + 8 0.0358 8 0.7363 9 0.0358 9 0.7363 10 0.7363 10 0.0358 + 11 0.0000 12 0.0000 + 5 1.549417 1 0.0000 2 0.7363 2 0.0358 3 0.7363 3 0.0358 4 0.7363 + 4 0.0358 6 1.1989 8 0.0057 8 0.0057 10 0.0057 10 0.0057 + 12 0.0057 12 0.0057 + 6 1.549417 1 0.0000 2 0.0358 2 0.7363 3 0.0358 3 0.7363 4 0.0358 + 4 0.7363 5 1.1989 7 0.0057 7 0.0057 9 0.0057 9 0.0057 + 11 0.0057 11 0.0057 + 7 1.549417 1 0.0358 1 0.7363 2 0.0000 3 0.0358 3 0.7363 4 0.7363 + 4 0.0358 6 0.0057 6 0.0057 8 1.1989 10 0.0057 10 0.0057 + 12 0.0057 12 0.0057 + 8 1.549417 1 0.7363 1 0.0358 2 0.0000 3 0.7363 3 0.0358 4 0.0358 + 4 0.7363 5 0.0057 5 0.0057 7 1.1989 9 0.0057 9 0.0057 + 11 0.0057 11 0.0057 + 9 1.549417 1 0.0358 1 0.7363 2 0.7363 2 0.0358 3 0.0000 4 0.0358 + 4 0.7363 6 0.0057 6 0.0057 8 0.0057 8 0.0057 10 1.1989 + 12 0.0057 12 0.0057 + 10 1.549417 1 0.7363 1 0.0358 2 0.0358 2 0.7363 3 0.0000 4 0.7363 + 4 0.0358 5 0.0057 5 0.0057 7 0.0057 7 0.0057 9 1.1989 + 11 0.0057 11 0.0057 + 11 1.549417 1 0.0358 1 0.7363 2 0.0358 2 0.7363 3 0.7363 3 0.0358 + 4 0.0000 6 0.0057 6 0.0057 8 0.0057 8 0.0057 10 0.0057 + 10 0.0057 12 1.1989 + 12 1.549417 1 0.7363 1 0.0358 2 0.7363 2 0.0358 3 0.0358 3 0.7363 + 4 0.0000 5 0.0057 5 0.0057 7 0.0057 7 0.0057 9 0.0057 + 9 0.0057 11 1.1989 + + ReaxFF: Bond Order sigma prime: + + 1 5 0.0000 6 0.0000 7 0.0358 7 0.7363 8 0.7363 8 0.0358 + 9 0.0358 9 0.7363 10 0.7363 10 0.0358 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 2 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0000 8 0.0000 + 9 0.7363 9 0.0358 10 0.0358 10 0.7363 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 3 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0358 7 0.7363 + 8 0.7363 8 0.0358 9 0.0000 10 0.0000 11 0.7363 11 0.0358 + 12 0.0358 12 0.7363 + 4 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.7363 7 0.0358 + 8 0.0358 8 0.7363 9 0.0358 9 0.7363 10 0.7363 10 0.0358 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.7363 2 0.0358 3 0.7363 3 0.0358 4 0.7363 + 4 0.0358 6 0.8090 8 0.0057 8 0.0057 10 0.0057 10 0.0057 + 12 0.0057 12 0.0057 + 6 1 0.0000 2 0.0358 2 0.7363 3 0.0358 3 0.7363 4 0.0358 + 4 0.7363 5 0.8090 7 0.0057 7 0.0057 9 0.0057 9 0.0057 + 11 0.0057 11 0.0057 + 7 1 0.0358 1 0.7363 2 0.0000 3 0.0358 3 0.7363 4 0.7363 + 4 0.0358 6 0.0057 6 0.0057 8 0.8090 10 0.0057 10 0.0057 + 12 0.0057 12 0.0057 + 8 1 0.7363 1 0.0358 2 0.0000 3 0.7363 3 0.0358 4 0.0358 + 4 0.7363 5 0.0057 5 0.0057 7 0.8090 9 0.0057 9 0.0057 + 11 0.0057 11 0.0057 + 9 1 0.0358 1 0.7363 2 0.7363 2 0.0358 3 0.0000 4 0.0358 + 4 0.7363 6 0.0057 6 0.0057 8 0.0057 8 0.0057 10 0.8090 + 12 0.0057 12 0.0057 + 10 1 0.7363 1 0.0358 2 0.0358 2 0.7363 3 0.0000 4 0.7363 + 4 0.0358 5 0.0057 5 0.0057 7 0.0057 7 0.0057 9 0.8090 + 11 0.0057 11 0.0057 + 11 1 0.0358 1 0.7363 2 0.0358 2 0.7363 3 0.7363 3 0.0358 + 4 0.0000 6 0.0057 6 0.0057 8 0.0057 8 0.0057 10 0.0057 + 10 0.0057 12 0.8090 + 12 1 0.7363 1 0.0358 2 0.7363 2 0.0358 3 0.0358 3 0.7363 + 4 0.0000 5 0.0057 5 0.0057 7 0.0057 7 0.0057 9 0.0057 + 9 0.0057 11 0.8090 + + ReaxFF: Bond Order pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.3899 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.3899 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.3899 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.3899 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.3899 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.3899 + 11 0.0000 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 + 10 0.0000 12 0.3899 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 + 9 0.0000 11 0.3899 + + ReaxFF: Bond Order pi-pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 + 9 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.632275 5 0.0000 6 0.0000 7 0.0358 7 0.7363 8 0.7363 8 0.0358 + 9 0.0358 9 0.7363 10 0.7363 10 0.0358 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 2 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0000 8 0.0000 + 9 0.7363 9 0.0358 10 0.0358 10 0.7363 11 0.0358 11 0.7363 + 12 0.7363 12 0.0358 + 3 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.0358 7 0.7363 + 8 0.7363 8 0.0358 9 0.0000 10 0.0000 11 0.7363 11 0.0358 + 12 0.0358 12 0.7363 + 4 1.632275 5 0.7363 5 0.0358 6 0.0358 6 0.7363 7 0.7363 7 0.0358 + 8 0.0358 8 0.7363 9 0.0358 9 0.7363 10 0.7363 10 0.0358 + 11 0.0000 12 0.0000 + 5 1.011057 1 0.0000 2 0.7363 2 0.0358 3 0.7363 3 0.0358 4 0.7363 + 4 0.0358 6 0.6755 8 0.0032 8 0.0032 10 0.0032 10 0.0032 + 12 0.0032 12 0.0032 + 6 1.011057 1 0.0000 2 0.0358 2 0.7363 3 0.0358 3 0.7363 4 0.0358 + 4 0.7363 5 0.6755 7 0.0032 7 0.0032 9 0.0032 9 0.0032 + 11 0.0032 11 0.0032 + 7 1.011057 1 0.0358 1 0.7363 2 0.0000 3 0.0358 3 0.7363 4 0.7363 + 4 0.0358 6 0.0032 6 0.0032 8 0.6755 10 0.0032 10 0.0032 + 12 0.0032 12 0.0032 + 8 1.011057 1 0.7363 1 0.0358 2 0.0000 3 0.7363 3 0.0358 4 0.0358 + 4 0.7363 5 0.0032 5 0.0032 7 0.6755 9 0.0032 9 0.0032 + 11 0.0032 11 0.0032 + 9 1.011057 1 0.0358 1 0.7363 2 0.7363 2 0.0358 3 0.0000 4 0.0358 + 4 0.7363 6 0.0032 6 0.0032 8 0.0032 8 0.0032 10 0.6755 + 12 0.0032 12 0.0032 + 10 1.011057 1 0.7363 1 0.0358 2 0.0358 2 0.7363 3 0.0000 4 0.7363 + 4 0.0358 5 0.0032 5 0.0032 7 0.0032 7 0.0032 9 0.6755 + 11 0.0032 11 0.0032 + 11 1.011057 1 0.0358 1 0.7363 2 0.0358 2 0.7363 3 0.7363 3 0.0358 + 4 0.0000 6 0.0032 6 0.0032 8 0.0032 8 0.0032 10 0.0032 + 10 0.0032 12 0.6755 + 12 1.011057 1 0.7363 1 0.0358 2 0.7363 2 0.0358 3 0.0358 3 0.7363 + 4 0.0000 5 0.0032 5 0.0032 7 0.0032 7 0.0032 9 0.0032 + 9 0.0032 11 0.6755 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.998020 + 6 0.998020 + 7 0.998020 + 8 0.998020 + 9 0.998020 + 10 0.998020 + 11 0.998020 + 12 0.998020 + + + ReaxFF : Energy contributions: + + E(bond) = -66.48054561 eV = -1533.0679740 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21159185 eV = 27.9397926 kcal + E(over) = 8.09031646 eV = 186.5659338 kcal + E(under) = 0.00000004 eV = 0.0000009 kcal + E(val) = 10.86758014 eV = 250.6107452 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.01463261 eV = 0.3374338 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.38258871 eV = 78.0038487 kcal + E(coulomb) = -2.75656650 eV = -63.5675262 kcal + E(self) = -0.48532062 eV = -11.1916876 kcal + Cycle: 1 Energy: -46.155723 Gnorm: 6.777775 CPU: 0.085 + ** Trimming pvect back + ** Cosine = 0.665343 + + ReaxFF: Delta and Bond Order prime: + + 1 1.577171 7 0.1179 7 0.6450 8 0.6450 8 0.1179 9 0.1179 9 0.6450 + 10 0.6450 10 0.1179 11 0.1179 11 0.6450 12 0.6450 12 0.1179 + 2 1.577171 5 0.6450 5 0.1179 6 0.1179 6 0.6450 9 0.6450 9 0.1179 + 10 0.1179 10 0.6450 11 0.1179 11 0.6450 12 0.6450 12 0.1179 + 3 1.577171 5 0.6450 5 0.1179 6 0.1179 6 0.6450 7 0.1179 7 0.6450 + 8 0.6450 8 0.1179 11 0.6450 11 0.1179 12 0.1179 12 0.6450 + 4 1.577171 5 0.6450 5 0.1179 6 0.1179 6 0.6450 7 0.6450 7 0.1179 + 8 0.1179 8 0.6450 9 0.1179 9 0.6450 10 0.6450 10 0.1179 + 5 2.250364 2 0.6450 2 0.1179 3 0.6450 3 0.1179 4 0.6450 4 0.1179 + 6 1.9618 + 6 2.250364 2 0.1179 2 0.6450 3 0.1179 3 0.6450 4 0.1179 4 0.6450 + 5 1.9618 + 7 2.250364 1 0.1179 1 0.6450 3 0.1179 3 0.6450 4 0.6450 4 0.1179 + 8 1.9618 + 8 2.250364 1 0.6450 1 0.1179 3 0.6450 3 0.1179 4 0.1179 4 0.6450 + 7 1.9618 + 9 2.250364 1 0.1179 1 0.6450 2 0.6450 2 0.1179 4 0.1179 4 0.6450 + 10 1.9618 + 10 2.250364 1 0.6450 1 0.1179 2 0.1179 2 0.6450 4 0.6450 4 0.1179 + 9 1.9618 + 11 2.250364 1 0.1179 1 0.6450 2 0.1179 2 0.6450 3 0.6450 3 0.1179 + 12 1.9618 + 12 2.250364 1 0.6450 1 0.1179 2 0.6450 2 0.1179 3 0.1179 3 0.6450 + 11 1.9618 + + ReaxFF: Bond Order sigma prime: + + 1 7 0.1179 7 0.6450 8 0.6450 8 0.1179 9 0.1179 9 0.6450 + 10 0.6450 10 0.1179 11 0.1179 11 0.6450 12 0.6450 12 0.1179 + 2 5 0.6450 5 0.1179 6 0.1179 6 0.6450 9 0.6450 9 0.1179 + 10 0.1179 10 0.6450 11 0.1179 11 0.6450 12 0.6450 12 0.1179 + 3 5 0.6450 5 0.1179 6 0.1179 6 0.6450 7 0.1179 7 0.6450 + 8 0.6450 8 0.1179 11 0.6450 11 0.1179 12 0.1179 12 0.6450 + 4 5 0.6450 5 0.1179 6 0.1179 6 0.6450 7 0.6450 7 0.1179 + 8 0.1179 8 0.6450 9 0.1179 9 0.6450 10 0.6450 10 0.1179 + 5 2 0.6450 2 0.1179 3 0.6450 3 0.1179 4 0.6450 4 0.1179 + 6 0.9861 + 6 2 0.1179 2 0.6450 3 0.1179 3 0.6450 4 0.1179 4 0.6450 + 5 0.9861 + 7 1 0.1179 1 0.6450 3 0.1179 3 0.6450 4 0.6450 4 0.1179 + 8 0.9861 + 8 1 0.6450 1 0.1179 3 0.6450 3 0.1179 4 0.1179 4 0.6450 + 7 0.9861 + 9 1 0.1179 1 0.6450 2 0.6450 2 0.1179 4 0.1179 4 0.6450 + 10 0.9861 + 10 1 0.6450 1 0.1179 2 0.1179 2 0.6450 4 0.6450 4 0.1179 + 9 0.9861 + 11 1 0.1179 1 0.6450 2 0.1179 2 0.6450 3 0.6450 3 0.1179 + 12 0.9861 + 12 1 0.6450 1 0.1179 2 0.6450 2 0.1179 3 0.1179 3 0.6450 + 11 0.9861 + + ReaxFF: Bond Order pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.9757 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.9757 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 8 0.9757 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 7 0.9757 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 10 0.9757 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 9 0.9757 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 12 0.9757 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 11 0.9757 + + ReaxFF: Bond Order pi-pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 8 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 7 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 10 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 9 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.577171 7 0.1179 7 0.6450 8 0.6450 8 0.1179 9 0.1179 9 0.6450 + 10 0.6450 10 0.1179 11 0.1179 11 0.6450 12 0.6450 12 0.1179 + 2 1.577171 5 0.6450 5 0.1179 6 0.1179 6 0.6450 9 0.6450 9 0.1179 + 10 0.1179 10 0.6450 11 0.1179 11 0.6450 12 0.6450 12 0.1179 + 3 1.577171 5 0.6450 5 0.1179 6 0.1179 6 0.6450 7 0.1179 7 0.6450 + 8 0.6450 8 0.1179 11 0.6450 11 0.1179 12 0.1179 12 0.6450 + 4 1.577171 5 0.6450 5 0.1179 6 0.1179 6 0.6450 7 0.6450 7 0.1179 + 8 0.1179 8 0.6450 9 0.1179 9 0.6450 10 0.6450 10 0.1179 + 5 1.211696 2 0.6450 2 0.1179 3 0.6450 3 0.1179 4 0.6450 4 0.1179 + 6 0.9231 + 6 1.211696 2 0.1179 2 0.6450 3 0.1179 3 0.6450 4 0.1179 4 0.6450 + 5 0.9231 + 7 1.211696 1 0.1179 1 0.6450 3 0.1179 3 0.6450 4 0.6450 4 0.1179 + 8 0.9231 + 8 1.211696 1 0.6450 1 0.1179 3 0.6450 3 0.1179 4 0.1179 4 0.6450 + 7 0.9231 + 9 1.211696 1 0.1179 1 0.6450 2 0.6450 2 0.1179 4 0.1179 4 0.6450 + 10 0.9231 + 10 1.211696 1 0.6450 1 0.1179 2 0.1179 2 0.6450 4 0.6450 4 0.1179 + 9 0.9231 + 11 1.211696 1 0.1179 1 0.6450 2 0.1179 2 0.6450 3 0.6450 3 0.1179 + 12 0.9231 + 12 1.211696 1 0.6450 1 0.1179 2 0.6450 2 0.1179 3 0.1179 3 0.6450 + 11 0.9231 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.999869 + 6 0.999869 + 7 0.999869 + 8 0.999869 + 9 0.999869 + 10 0.999869 + 11 0.999869 + 12 0.999869 + + + ReaxFF : Energy contributions: + + E(bond) = -67.72180365 eV = -1561.6918810 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21383687 eV = 27.9915639 kcal + E(over) = 8.70596876 eV = 200.7631220 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 10.70612143 eV = 246.8874427 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.00000000 eV = 0.0000000 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 15.86314639 eV = 365.8105010 kcal + E(coulomb) = -2.31671645 eV = -53.4244079 kcal + E(self) = -0.75627004 eV = -17.4398897 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.803818 5 0.0280 6 0.0280 7 0.0052 7 0.7861 8 0.7861 8 0.0052 + 9 0.0052 9 0.7861 10 0.7861 10 0.0052 11 0.0052 11 0.7861 + 12 0.7861 12 0.0052 + 2 1.803818 5 0.7861 5 0.0052 6 0.0052 6 0.7861 7 0.0280 8 0.0280 + 9 0.7861 9 0.0052 10 0.0052 10 0.7861 11 0.0052 11 0.7861 + 12 0.7861 12 0.0052 + 3 1.803818 5 0.7861 5 0.0052 6 0.0052 6 0.7861 7 0.0052 7 0.7861 + 8 0.7861 8 0.0052 9 0.0280 10 0.0280 11 0.7861 11 0.0052 + 12 0.0052 12 0.7861 + 4 1.803818 5 0.7861 5 0.0052 6 0.0052 6 0.7861 7 0.7861 7 0.0052 + 8 0.0052 8 0.7861 9 0.0052 9 0.7861 10 0.7861 10 0.0052 + 11 0.0280 12 0.0280 + 5 0.878040 1 0.0280 2 0.7861 2 0.0052 3 0.7861 3 0.0052 4 0.7861 + 4 0.0052 6 0.2595 7 0.0002 7 0.0002 8 0.0359 8 0.0359 + 9 0.0002 9 0.0002 10 0.0359 10 0.0359 11 0.0002 11 0.0002 + 12 0.0359 12 0.0359 + 6 0.878040 1 0.0280 2 0.0052 2 0.7861 3 0.0052 3 0.7861 4 0.0052 + 4 0.7861 5 0.2595 7 0.0359 7 0.0359 8 0.0002 8 0.0002 + 9 0.0359 9 0.0359 10 0.0002 10 0.0002 11 0.0359 11 0.0359 + 12 0.0002 12 0.0002 + 7 0.878040 1 0.0052 1 0.7861 2 0.0280 3 0.0052 3 0.7861 4 0.7861 + 4 0.0052 5 0.0002 5 0.0002 6 0.0359 6 0.0359 8 0.2595 + 9 0.0002 9 0.0002 10 0.0359 10 0.0359 11 0.0002 11 0.0002 + 12 0.0359 12 0.0359 + 8 0.878040 1 0.7861 1 0.0052 2 0.0280 3 0.7861 3 0.0052 4 0.0052 + 4 0.7861 5 0.0359 5 0.0359 6 0.0002 6 0.0002 7 0.2595 + 9 0.0359 9 0.0359 10 0.0002 10 0.0002 11 0.0359 11 0.0359 + 12 0.0002 12 0.0002 + 9 0.878040 1 0.0052 1 0.7861 2 0.7861 2 0.0052 3 0.0280 4 0.0052 + 4 0.7861 5 0.0002 5 0.0002 6 0.0359 6 0.0359 7 0.0002 + 7 0.0002 8 0.0359 8 0.0359 10 0.2595 11 0.0002 11 0.0002 + 12 0.0359 12 0.0359 + 10 0.878040 1 0.7861 1 0.0052 2 0.0052 2 0.7861 3 0.0280 4 0.7861 + 4 0.0052 5 0.0359 5 0.0359 6 0.0002 6 0.0002 7 0.0359 + 7 0.0359 8 0.0002 8 0.0002 9 0.2595 11 0.0359 11 0.0359 + 12 0.0002 12 0.0002 + 11 0.878040 1 0.0052 1 0.7861 2 0.0052 2 0.7861 3 0.7861 3 0.0052 + 4 0.0280 5 0.0002 5 0.0002 6 0.0359 6 0.0359 7 0.0002 + 7 0.0002 8 0.0359 8 0.0359 9 0.0002 9 0.0002 10 0.0359 + 10 0.0359 12 0.2595 + 12 0.878040 1 0.7861 1 0.0052 2 0.7861 2 0.0052 3 0.0052 3 0.7861 + 4 0.0280 5 0.0359 5 0.0359 6 0.0002 6 0.0002 7 0.0359 + 7 0.0359 8 0.0002 8 0.0002 9 0.0359 9 0.0359 10 0.0002 + 10 0.0002 11 0.2595 + + ReaxFF: Bond Order sigma prime: + + 1 5 0.0280 6 0.0280 7 0.0052 7 0.7861 8 0.7861 8 0.0052 + 9 0.0052 9 0.7861 10 0.7861 10 0.0052 11 0.0052 11 0.7861 + 12 0.7861 12 0.0052 + 2 5 0.7861 5 0.0052 6 0.0052 6 0.7861 7 0.0280 8 0.0280 + 9 0.7861 9 0.0052 10 0.0052 10 0.7861 11 0.0052 11 0.7861 + 12 0.7861 12 0.0052 + 3 5 0.7861 5 0.0052 6 0.0052 6 0.7861 7 0.0052 7 0.7861 + 8 0.7861 8 0.0052 9 0.0280 10 0.0280 11 0.7861 11 0.0052 + 12 0.0052 12 0.7861 + 4 5 0.7861 5 0.0052 6 0.0052 6 0.7861 7 0.7861 7 0.0052 + 8 0.0052 8 0.7861 9 0.0052 9 0.7861 10 0.7861 10 0.0052 + 11 0.0280 12 0.0280 + 5 1 0.0280 2 0.7861 2 0.0052 3 0.7861 3 0.0052 4 0.7861 + 4 0.0052 6 0.2595 7 0.0002 7 0.0002 8 0.0359 8 0.0359 + 9 0.0002 9 0.0002 10 0.0359 10 0.0359 11 0.0002 11 0.0002 + 12 0.0359 12 0.0359 + 6 1 0.0280 2 0.0052 2 0.7861 3 0.0052 3 0.7861 4 0.0052 + 4 0.7861 5 0.2595 7 0.0359 7 0.0359 8 0.0002 8 0.0002 + 9 0.0359 9 0.0359 10 0.0002 10 0.0002 11 0.0359 11 0.0359 + 12 0.0002 12 0.0002 + 7 1 0.0052 1 0.7861 2 0.0280 3 0.0052 3 0.7861 4 0.7861 + 4 0.0052 5 0.0002 5 0.0002 6 0.0359 6 0.0359 8 0.2595 + 9 0.0002 9 0.0002 10 0.0359 10 0.0359 11 0.0002 11 0.0002 + 12 0.0359 12 0.0359 + 8 1 0.7861 1 0.0052 2 0.0280 3 0.7861 3 0.0052 4 0.0052 + 4 0.7861 5 0.0359 5 0.0359 6 0.0002 6 0.0002 7 0.2595 + 9 0.0359 9 0.0359 10 0.0002 10 0.0002 11 0.0359 11 0.0359 + 12 0.0002 12 0.0002 + 9 1 0.0052 1 0.7861 2 0.7861 2 0.0052 3 0.0280 4 0.0052 + 4 0.7861 5 0.0002 5 0.0002 6 0.0359 6 0.0359 7 0.0002 + 7 0.0002 8 0.0359 8 0.0359 10 0.2595 11 0.0002 11 0.0002 + 12 0.0359 12 0.0359 + 10 1 0.7861 1 0.0052 2 0.0052 2 0.7861 3 0.0280 4 0.7861 + 4 0.0052 5 0.0359 5 0.0359 6 0.0002 6 0.0002 7 0.0359 + 7 0.0359 8 0.0002 8 0.0002 9 0.2595 11 0.0359 11 0.0359 + 12 0.0002 12 0.0002 + 11 1 0.0052 1 0.7861 2 0.0052 2 0.7861 3 0.7861 3 0.0052 + 4 0.0280 5 0.0002 5 0.0002 6 0.0359 6 0.0359 7 0.0002 + 7 0.0002 8 0.0359 8 0.0359 9 0.0002 9 0.0002 10 0.0359 + 10 0.0359 12 0.2595 + 12 1 0.7861 1 0.0052 2 0.7861 2 0.0052 3 0.0052 3 0.7861 + 4 0.0280 5 0.0359 5 0.0359 6 0.0002 6 0.0002 7 0.0359 + 7 0.0359 8 0.0002 8 0.0002 9 0.0359 9 0.0359 10 0.0002 + 10 0.0002 11 0.2595 + + ReaxFF: Bond Order pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + ReaxFF: Bond Order pi-pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.803818 5 0.0280 6 0.0280 7 0.0052 7 0.7861 8 0.7861 8 0.0052 + 9 0.0052 9 0.7861 10 0.7861 10 0.0052 11 0.0052 11 0.7861 + 12 0.7861 12 0.0052 + 2 1.803818 5 0.7861 5 0.0052 6 0.0052 6 0.7861 7 0.0280 8 0.0280 + 9 0.7861 9 0.0052 10 0.0052 10 0.7861 11 0.0052 11 0.7861 + 12 0.7861 12 0.0052 + 3 1.803818 5 0.7861 5 0.0052 6 0.0052 6 0.7861 7 0.0052 7 0.7861 + 8 0.7861 8 0.0052 9 0.0280 10 0.0280 11 0.7861 11 0.0052 + 12 0.0052 12 0.7861 + 4 1.803818 5 0.7861 5 0.0052 6 0.0052 6 0.7861 7 0.7861 7 0.0052 + 8 0.0052 8 0.7861 9 0.0052 9 0.7861 10 0.7861 10 0.0052 + 11 0.0280 12 0.0280 + 5 0.732781 1 0.0280 2 0.7861 2 0.0052 3 0.7861 3 0.0052 4 0.7861 + 4 0.0052 6 0.1803 7 0.0001 7 0.0001 8 0.0250 8 0.0250 + 9 0.0001 9 0.0001 10 0.0250 10 0.0250 11 0.0001 11 0.0001 + 12 0.0250 12 0.0250 + 6 0.732781 1 0.0280 2 0.0052 2 0.7861 3 0.0052 3 0.7861 4 0.0052 + 4 0.7861 5 0.1803 7 0.0250 7 0.0250 8 0.0001 8 0.0001 + 9 0.0250 9 0.0250 10 0.0001 10 0.0001 11 0.0250 11 0.0250 + 12 0.0001 12 0.0001 + 7 0.732781 1 0.0052 1 0.7861 2 0.0280 3 0.0052 3 0.7861 4 0.7861 + 4 0.0052 5 0.0001 5 0.0001 6 0.0250 6 0.0250 8 0.1803 + 9 0.0001 9 0.0001 10 0.0250 10 0.0250 11 0.0001 11 0.0001 + 12 0.0250 12 0.0250 + 8 0.732781 1 0.7861 1 0.0052 2 0.0280 3 0.7861 3 0.0052 4 0.0052 + 4 0.7861 5 0.0250 5 0.0250 6 0.0001 6 0.0001 7 0.1803 + 9 0.0250 9 0.0250 10 0.0001 10 0.0001 11 0.0250 11 0.0250 + 12 0.0001 12 0.0001 + 9 0.732781 1 0.0052 1 0.7861 2 0.7861 2 0.0052 3 0.0280 4 0.0052 + 4 0.7861 5 0.0001 5 0.0001 6 0.0250 6 0.0250 7 0.0001 + 7 0.0001 8 0.0250 8 0.0250 10 0.1803 11 0.0001 11 0.0001 + 12 0.0250 12 0.0250 + 10 0.732781 1 0.7861 1 0.0052 2 0.0052 2 0.7861 3 0.0280 4 0.7861 + 4 0.0052 5 0.0250 5 0.0250 6 0.0001 6 0.0001 7 0.0250 + 7 0.0250 8 0.0001 8 0.0001 9 0.1803 11 0.0250 11 0.0250 + 12 0.0001 12 0.0001 + 11 0.732781 1 0.0052 1 0.7861 2 0.0052 2 0.7861 3 0.7861 3 0.0052 + 4 0.0280 5 0.0001 5 0.0001 6 0.0250 6 0.0250 7 0.0001 + 7 0.0001 8 0.0250 8 0.0250 9 0.0001 9 0.0001 10 0.0250 + 10 0.0250 12 0.1803 + 12 0.732781 1 0.7861 1 0.0052 2 0.7861 2 0.0052 3 0.0052 3 0.7861 + 4 0.0280 5 0.0250 5 0.0250 6 0.0001 6 0.0001 7 0.0250 + 7 0.0250 8 0.0001 8 0.0001 9 0.0250 9 0.0250 10 0.0001 + 10 0.0001 11 0.1803 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.961980 + 6 0.961980 + 7 0.961980 + 8 0.961980 + 9 0.961980 + 10 0.961980 + 11 0.961980 + 12 0.961980 + + + ReaxFF : Energy contributions: + + E(bond) = -63.75386994 eV = -1470.1897424 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.16784007 eV = 26.9308591 kcal + E(over) = 7.43285148 eV = 171.4045284 kcal + E(under) = 0.00000913 eV = 0.0002106 kcal + E(val) = 12.39497592 eV = 285.8331026 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.25755675 eV = 5.9393617 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 2.46523050 eV = 56.8492013 kcal + E(coulomb) = -3.00081686 eV = -69.2000370 kcal + E(self) = -0.32984779 eV = -7.6064221 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.670207 5 0.0027 6 0.0027 7 0.0219 7 0.7556 8 0.7556 8 0.0219 + 9 0.0219 9 0.7556 10 0.7556 10 0.0219 11 0.0219 11 0.7556 + 12 0.7556 12 0.0219 + 2 1.670207 5 0.7556 5 0.0219 6 0.0219 6 0.7556 7 0.0027 8 0.0027 + 9 0.7556 9 0.0219 10 0.0219 10 0.7556 11 0.0219 11 0.7556 + 12 0.7556 12 0.0219 + 3 1.670207 5 0.7556 5 0.0219 6 0.0219 6 0.7556 7 0.0219 7 0.7556 + 8 0.7556 8 0.0219 9 0.0027 10 0.0027 11 0.7556 11 0.0219 + 12 0.0219 12 0.7556 + 4 1.670207 5 0.7556 5 0.0219 6 0.0219 6 0.7556 7 0.7556 7 0.0219 + 8 0.0219 8 0.7556 9 0.0219 9 0.7556 10 0.7556 10 0.0219 + 11 0.0027 12 0.0027 + 5 1.183478 1 0.0027 2 0.7556 2 0.0219 3 0.7556 3 0.0219 4 0.7556 + 4 0.0219 6 0.7785 7 0.0000 7 0.0000 8 0.0116 8 0.0116 + 9 0.0000 9 0.0000 10 0.0116 10 0.0116 11 0.0000 11 0.0000 + 12 0.0116 12 0.0116 + 6 1.183478 1 0.0027 2 0.0219 2 0.7556 3 0.0219 3 0.7556 4 0.0219 + 4 0.7556 5 0.7785 7 0.0116 7 0.0116 8 0.0000 8 0.0000 + 9 0.0116 9 0.0116 10 0.0000 10 0.0000 11 0.0116 11 0.0116 + 12 0.0000 12 0.0000 + 7 1.183478 1 0.0219 1 0.7556 2 0.0027 3 0.0219 3 0.7556 4 0.7556 + 4 0.0219 5 0.0000 5 0.0000 6 0.0116 6 0.0116 8 0.7785 + 9 0.0000 9 0.0000 10 0.0116 10 0.0116 11 0.0000 11 0.0000 + 12 0.0116 12 0.0116 + 8 1.183478 1 0.7556 1 0.0219 2 0.0027 3 0.7556 3 0.0219 4 0.0219 + 4 0.7556 5 0.0116 5 0.0116 6 0.0000 6 0.0000 7 0.7785 + 9 0.0116 9 0.0116 10 0.0000 10 0.0000 11 0.0116 11 0.0116 + 12 0.0000 12 0.0000 + 9 1.183478 1 0.0219 1 0.7556 2 0.7556 2 0.0219 3 0.0027 4 0.0219 + 4 0.7556 5 0.0000 5 0.0000 6 0.0116 6 0.0116 7 0.0000 + 7 0.0000 8 0.0116 8 0.0116 10 0.7785 11 0.0000 11 0.0000 + 12 0.0116 12 0.0116 + 10 1.183478 1 0.7556 1 0.0219 2 0.0219 2 0.7556 3 0.0027 4 0.7556 + 4 0.0219 5 0.0116 5 0.0116 6 0.0000 6 0.0000 7 0.0116 + 7 0.0116 8 0.0000 8 0.0000 9 0.7785 11 0.0116 11 0.0116 + 12 0.0000 12 0.0000 + 11 1.183478 1 0.0219 1 0.7556 2 0.0219 2 0.7556 3 0.7556 3 0.0219 + 4 0.0027 5 0.0000 5 0.0000 6 0.0116 6 0.0116 7 0.0000 + 7 0.0000 8 0.0116 8 0.0116 9 0.0000 9 0.0000 10 0.0116 + 10 0.0116 12 0.7785 + 12 1.183478 1 0.7556 1 0.0219 2 0.7556 2 0.0219 3 0.0219 3 0.7556 + 4 0.0027 5 0.0116 5 0.0116 6 0.0000 6 0.0000 7 0.0116 + 7 0.0116 8 0.0000 8 0.0000 9 0.0116 9 0.0116 10 0.0000 + 10 0.0000 11 0.7785 + + ReaxFF: Bond Order sigma prime: + + 1 5 0.0027 6 0.0027 7 0.0219 7 0.7556 8 0.7556 8 0.0219 + 9 0.0219 9 0.7556 10 0.7556 10 0.0219 11 0.0219 11 0.7556 + 12 0.7556 12 0.0219 + 2 5 0.7556 5 0.0219 6 0.0219 6 0.7556 7 0.0027 8 0.0027 + 9 0.7556 9 0.0219 10 0.0219 10 0.7556 11 0.0219 11 0.7556 + 12 0.7556 12 0.0219 + 3 5 0.7556 5 0.0219 6 0.0219 6 0.7556 7 0.0219 7 0.7556 + 8 0.7556 8 0.0219 9 0.0027 10 0.0027 11 0.7556 11 0.0219 + 12 0.0219 12 0.7556 + 4 5 0.7556 5 0.0219 6 0.0219 6 0.7556 7 0.7556 7 0.0219 + 8 0.0219 8 0.7556 9 0.0219 9 0.7556 10 0.7556 10 0.0219 + 11 0.0027 12 0.0027 + 5 1 0.0027 2 0.7556 2 0.0219 3 0.7556 3 0.0219 4 0.7556 + 4 0.0219 6 0.6697 7 0.0000 7 0.0000 8 0.0116 8 0.0116 + 9 0.0000 9 0.0000 10 0.0116 10 0.0116 11 0.0000 11 0.0000 + 12 0.0116 12 0.0116 + 6 1 0.0027 2 0.0219 2 0.7556 3 0.0219 3 0.7556 4 0.0219 + 4 0.7556 5 0.6697 7 0.0116 7 0.0116 8 0.0000 8 0.0000 + 9 0.0116 9 0.0116 10 0.0000 10 0.0000 11 0.0116 11 0.0116 + 12 0.0000 12 0.0000 + 7 1 0.0219 1 0.7556 2 0.0027 3 0.0219 3 0.7556 4 0.7556 + 4 0.0219 5 0.0000 5 0.0000 6 0.0116 6 0.0116 8 0.6697 + 9 0.0000 9 0.0000 10 0.0116 10 0.0116 11 0.0000 11 0.0000 + 12 0.0116 12 0.0116 + 8 1 0.7556 1 0.0219 2 0.0027 3 0.7556 3 0.0219 4 0.0219 + 4 0.7556 5 0.0116 5 0.0116 6 0.0000 6 0.0000 7 0.6697 + 9 0.0116 9 0.0116 10 0.0000 10 0.0000 11 0.0116 11 0.0116 + 12 0.0000 12 0.0000 + 9 1 0.0219 1 0.7556 2 0.7556 2 0.0219 3 0.0027 4 0.0219 + 4 0.7556 5 0.0000 5 0.0000 6 0.0116 6 0.0116 7 0.0000 + 7 0.0000 8 0.0116 8 0.0116 10 0.6697 11 0.0000 11 0.0000 + 12 0.0116 12 0.0116 + 10 1 0.7556 1 0.0219 2 0.0219 2 0.7556 3 0.0027 4 0.7556 + 4 0.0219 5 0.0116 5 0.0116 6 0.0000 6 0.0000 7 0.0116 + 7 0.0116 8 0.0000 8 0.0000 9 0.6697 11 0.0116 11 0.0116 + 12 0.0000 12 0.0000 + 11 1 0.0219 1 0.7556 2 0.0219 2 0.7556 3 0.7556 3 0.0219 + 4 0.0027 5 0.0000 5 0.0000 6 0.0116 6 0.0116 7 0.0000 + 7 0.0000 8 0.0116 8 0.0116 9 0.0000 9 0.0000 10 0.0116 + 10 0.0116 12 0.6697 + 12 1 0.7556 1 0.0219 2 0.7556 2 0.0219 3 0.0219 3 0.7556 + 4 0.0027 5 0.0116 5 0.0116 6 0.0000 6 0.0000 7 0.0116 + 7 0.0116 8 0.0000 8 0.0000 9 0.0116 9 0.0116 10 0.0000 + 10 0.0000 11 0.6697 + + ReaxFF: Bond Order pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.1088 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.1088 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.1088 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.1088 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.1088 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.1088 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.1088 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.1088 + + ReaxFF: Bond Order pi-pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.670207 5 0.0027 6 0.0027 7 0.0219 7 0.7556 8 0.7556 8 0.0219 + 9 0.0219 9 0.7556 10 0.7556 10 0.0219 11 0.0219 11 0.7556 + 12 0.7556 12 0.0219 + 2 1.670207 5 0.7556 5 0.0219 6 0.0219 6 0.7556 7 0.0027 8 0.0027 + 9 0.7556 9 0.0219 10 0.0219 10 0.7556 11 0.0219 11 0.7556 + 12 0.7556 12 0.0219 + 3 1.670207 5 0.7556 5 0.0219 6 0.0219 6 0.7556 7 0.0219 7 0.7556 + 8 0.7556 8 0.0219 9 0.0027 10 0.0027 11 0.7556 11 0.0219 + 12 0.0219 12 0.7556 + 4 1.670207 5 0.7556 5 0.0219 6 0.0219 6 0.7556 7 0.7556 7 0.0219 + 8 0.0219 8 0.7556 9 0.0219 9 0.7556 10 0.7556 10 0.0219 + 11 0.0027 12 0.0027 + 5 0.868089 1 0.0027 2 0.7556 2 0.0219 3 0.7556 3 0.0219 4 0.7556 + 4 0.0219 6 0.4891 7 0.0000 7 0.0000 8 0.0073 8 0.0073 + 9 0.0000 9 0.0000 10 0.0073 10 0.0073 11 0.0000 11 0.0000 + 12 0.0073 12 0.0073 + 6 0.868089 1 0.0027 2 0.0219 2 0.7556 3 0.0219 3 0.7556 4 0.0219 + 4 0.7556 5 0.4891 7 0.0073 7 0.0073 8 0.0000 8 0.0000 + 9 0.0073 9 0.0073 10 0.0000 10 0.0000 11 0.0073 11 0.0073 + 12 0.0000 12 0.0000 + 7 0.868089 1 0.0219 1 0.7556 2 0.0027 3 0.0219 3 0.7556 4 0.7556 + 4 0.0219 5 0.0000 5 0.0000 6 0.0073 6 0.0073 8 0.4891 + 9 0.0000 9 0.0000 10 0.0073 10 0.0073 11 0.0000 11 0.0000 + 12 0.0073 12 0.0073 + 8 0.868089 1 0.7556 1 0.0219 2 0.0027 3 0.7556 3 0.0219 4 0.0219 + 4 0.7556 5 0.0073 5 0.0073 6 0.0000 6 0.0000 7 0.4891 + 9 0.0073 9 0.0073 10 0.0000 10 0.0000 11 0.0073 11 0.0073 + 12 0.0000 12 0.0000 + 9 0.868089 1 0.0219 1 0.7556 2 0.7556 2 0.0219 3 0.0027 4 0.0219 + 4 0.7556 5 0.0000 5 0.0000 6 0.0073 6 0.0073 7 0.0000 + 7 0.0000 8 0.0073 8 0.0073 10 0.4891 11 0.0000 11 0.0000 + 12 0.0073 12 0.0073 + 10 0.868089 1 0.7556 1 0.0219 2 0.0219 2 0.7556 3 0.0027 4 0.7556 + 4 0.0219 5 0.0073 5 0.0073 6 0.0000 6 0.0000 7 0.0073 + 7 0.0073 8 0.0000 8 0.0000 9 0.4891 11 0.0073 11 0.0073 + 12 0.0000 12 0.0000 + 11 0.868089 1 0.0219 1 0.7556 2 0.0219 2 0.7556 3 0.7556 3 0.0219 + 4 0.0027 5 0.0000 5 0.0000 6 0.0073 6 0.0073 7 0.0000 + 7 0.0000 8 0.0073 8 0.0073 9 0.0000 9 0.0000 10 0.0073 + 10 0.0073 12 0.4891 + 12 0.868089 1 0.7556 1 0.0219 2 0.7556 2 0.0219 3 0.0219 3 0.7556 + 4 0.0027 5 0.0073 5 0.0073 6 0.0000 6 0.0000 7 0.0073 + 7 0.0073 8 0.0000 8 0.0000 9 0.0073 9 0.0073 10 0.0000 + 10 0.0000 11 0.4891 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.989833 + 6 0.989833 + 7 0.989833 + 8 0.989833 + 9 0.989833 + 10 0.989833 + 11 0.989833 + 12 0.989833 + + + ReaxFF : Energy contributions: + + E(bond) = -64.89782291 eV = -1496.5697553 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.20165340 eV = 27.7106080 kcal + E(over) = 7.63250808 eV = 176.0086892 kcal + E(under) = 0.00000088 eV = 0.0000202 kcal + E(val) = 11.35768320 eV = 261.9127178 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.04900993 eV = 1.1301887 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 2.64756981 eV = 61.0540190 kcal + E(coulomb) = -2.85490321 eV = -65.8352100 kcal + E(self) = -0.42312092 eV = -9.7573376 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.635148 5 0.0000 6 0.0000 7 0.0342 7 0.7383 8 0.7383 8 0.0342 + 9 0.0342 9 0.7383 10 0.7383 10 0.0342 11 0.0342 11 0.7383 + 12 0.7383 12 0.0342 + 2 1.635148 5 0.7383 5 0.0342 6 0.0342 6 0.7383 7 0.0000 8 0.0000 + 9 0.7383 9 0.0342 10 0.0342 10 0.7383 11 0.0342 11 0.7383 + 12 0.7383 12 0.0342 + 3 1.635148 5 0.7383 5 0.0342 6 0.0342 6 0.7383 7 0.0342 7 0.7383 + 8 0.7383 8 0.0342 9 0.0000 10 0.0000 11 0.7383 11 0.0342 + 12 0.0342 12 0.7383 + 4 1.635148 5 0.7383 5 0.0342 6 0.0342 6 0.7383 7 0.7383 7 0.0342 + 8 0.0342 8 0.7383 9 0.0342 9 0.7383 10 0.7383 10 0.0342 + 11 0.0000 12 0.0000 + 5 1.510957 1 0.0000 2 0.7383 2 0.0342 3 0.7383 3 0.0342 4 0.7383 + 4 0.0342 6 1.1563 8 0.0062 8 0.0062 10 0.0062 10 0.0062 + 12 0.0062 12 0.0062 + 6 1.510957 1 0.0000 2 0.0342 2 0.7383 3 0.0342 3 0.7383 4 0.0342 + 4 0.7383 5 1.1563 7 0.0062 7 0.0062 9 0.0062 9 0.0062 + 11 0.0062 11 0.0062 + 7 1.510957 1 0.0342 1 0.7383 2 0.0000 3 0.0342 3 0.7383 4 0.7383 + 4 0.0342 6 0.0062 6 0.0062 8 1.1563 10 0.0062 10 0.0062 + 12 0.0062 12 0.0062 + 8 1.510957 1 0.7383 1 0.0342 2 0.0000 3 0.7383 3 0.0342 4 0.0342 + 4 0.7383 5 0.0062 5 0.0062 7 1.1563 9 0.0062 9 0.0062 + 11 0.0062 11 0.0062 + 9 1.510957 1 0.0342 1 0.7383 2 0.7383 2 0.0342 3 0.0000 4 0.0342 + 4 0.7383 6 0.0062 6 0.0062 8 0.0062 8 0.0062 10 1.1563 + 12 0.0062 12 0.0062 + 10 1.510957 1 0.7383 1 0.0342 2 0.0342 2 0.7383 3 0.0000 4 0.7383 + 4 0.0342 5 0.0062 5 0.0062 7 0.0062 7 0.0062 9 1.1563 + 11 0.0062 11 0.0062 + 11 1.510957 1 0.0342 1 0.7383 2 0.0342 2 0.7383 3 0.7383 3 0.0342 + 4 0.0000 6 0.0062 6 0.0062 8 0.0062 8 0.0062 10 0.0062 + 10 0.0062 12 1.1563 + 12 1.510957 1 0.7383 1 0.0342 2 0.7383 2 0.0342 3 0.0342 3 0.7383 + 4 0.0000 5 0.0062 5 0.0062 7 0.0062 7 0.0062 9 0.0062 + 9 0.0062 11 1.1563 + + ReaxFF: Bond Order sigma prime: + + 1 5 0.0000 6 0.0000 7 0.0342 7 0.7383 8 0.7383 8 0.0342 + 9 0.0342 9 0.7383 10 0.7383 10 0.0342 11 0.0342 11 0.7383 + 12 0.7383 12 0.0342 + 2 5 0.7383 5 0.0342 6 0.0342 6 0.7383 7 0.0000 8 0.0000 + 9 0.7383 9 0.0342 10 0.0342 10 0.7383 11 0.0342 11 0.7383 + 12 0.7383 12 0.0342 + 3 5 0.7383 5 0.0342 6 0.0342 6 0.7383 7 0.0342 7 0.7383 + 8 0.7383 8 0.0342 9 0.0000 10 0.0000 11 0.7383 11 0.0342 + 12 0.0342 12 0.7383 + 4 5 0.7383 5 0.0342 6 0.0342 6 0.7383 7 0.7383 7 0.0342 + 8 0.0342 8 0.7383 9 0.0342 9 0.7383 10 0.7383 10 0.0342 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.7383 2 0.0342 3 0.7383 3 0.0342 4 0.7383 + 4 0.0342 6 0.7978 8 0.0062 8 0.0062 10 0.0062 10 0.0062 + 12 0.0062 12 0.0062 + 6 1 0.0000 2 0.0342 2 0.7383 3 0.0342 3 0.7383 4 0.0342 + 4 0.7383 5 0.7978 7 0.0062 7 0.0062 9 0.0062 9 0.0062 + 11 0.0062 11 0.0062 + 7 1 0.0342 1 0.7383 2 0.0000 3 0.0342 3 0.7383 4 0.7383 + 4 0.0342 6 0.0062 6 0.0062 8 0.7978 10 0.0062 10 0.0062 + 12 0.0062 12 0.0062 + 8 1 0.7383 1 0.0342 2 0.0000 3 0.7383 3 0.0342 4 0.0342 + 4 0.7383 5 0.0062 5 0.0062 7 0.7978 9 0.0062 9 0.0062 + 11 0.0062 11 0.0062 + 9 1 0.0342 1 0.7383 2 0.7383 2 0.0342 3 0.0000 4 0.0342 + 4 0.7383 6 0.0062 6 0.0062 8 0.0062 8 0.0062 10 0.7978 + 12 0.0062 12 0.0062 + 10 1 0.7383 1 0.0342 2 0.0342 2 0.7383 3 0.0000 4 0.7383 + 4 0.0342 5 0.0062 5 0.0062 7 0.0062 7 0.0062 9 0.7978 + 11 0.0062 11 0.0062 + 11 1 0.0342 1 0.7383 2 0.0342 2 0.7383 3 0.7383 3 0.0342 + 4 0.0000 6 0.0062 6 0.0062 8 0.0062 8 0.0062 10 0.0062 + 10 0.0062 12 0.7978 + 12 1 0.7383 1 0.0342 2 0.7383 2 0.0342 3 0.0342 3 0.7383 + 4 0.0000 5 0.0062 5 0.0062 7 0.0062 7 0.0062 9 0.0062 + 9 0.0062 11 0.7978 + + ReaxFF: Bond Order pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.3585 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.3585 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.3585 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.3585 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.3585 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.3585 + 11 0.0000 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 + 10 0.0000 12 0.3585 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 + 9 0.0000 11 0.3585 + + ReaxFF: Bond Order pi-pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 + 11 0.0000 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 + 9 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.635148 5 0.0000 6 0.0000 7 0.0342 7 0.7383 8 0.7383 8 0.0342 + 9 0.0342 9 0.7383 10 0.7383 10 0.0342 11 0.0342 11 0.7383 + 12 0.7383 12 0.0342 + 2 1.635148 5 0.7383 5 0.0342 6 0.0342 6 0.7383 7 0.0000 8 0.0000 + 9 0.7383 9 0.0342 10 0.0342 10 0.7383 11 0.0342 11 0.7383 + 12 0.7383 12 0.0342 + 3 1.635148 5 0.7383 5 0.0342 6 0.0342 6 0.7383 7 0.0342 7 0.7383 + 8 0.7383 8 0.0342 9 0.0000 10 0.0000 11 0.7383 11 0.0342 + 12 0.0342 12 0.7383 + 4 1.635148 5 0.7383 5 0.0342 6 0.0342 6 0.7383 7 0.7383 7 0.0342 + 8 0.0342 8 0.7383 9 0.0342 9 0.7383 10 0.7383 10 0.0342 + 11 0.0000 12 0.0000 + 5 0.997379 1 0.0000 2 0.7383 2 0.0342 3 0.7383 3 0.0342 4 0.7383 + 4 0.0342 6 0.6587 8 0.0035 8 0.0035 10 0.0035 10 0.0035 + 12 0.0035 12 0.0035 + 6 0.997379 1 0.0000 2 0.0342 2 0.7383 3 0.0342 3 0.7383 4 0.0342 + 4 0.7383 5 0.6587 7 0.0035 7 0.0035 9 0.0035 9 0.0035 + 11 0.0035 11 0.0035 + 7 0.997379 1 0.0342 1 0.7383 2 0.0000 3 0.0342 3 0.7383 4 0.7383 + 4 0.0342 6 0.0035 6 0.0035 8 0.6587 10 0.0035 10 0.0035 + 12 0.0035 12 0.0035 + 8 0.997379 1 0.7383 1 0.0342 2 0.0000 3 0.7383 3 0.0342 4 0.0342 + 4 0.7383 5 0.0035 5 0.0035 7 0.6587 9 0.0035 9 0.0035 + 11 0.0035 11 0.0035 + 9 0.997379 1 0.0342 1 0.7383 2 0.7383 2 0.0342 3 0.0000 4 0.0342 + 4 0.7383 6 0.0035 6 0.0035 8 0.0035 8 0.0035 10 0.6587 + 12 0.0035 12 0.0035 + 10 0.997379 1 0.7383 1 0.0342 2 0.0342 2 0.7383 3 0.0000 4 0.7383 + 4 0.0342 5 0.0035 5 0.0035 7 0.0035 7 0.0035 9 0.6587 + 11 0.0035 11 0.0035 + 11 0.997379 1 0.0342 1 0.7383 2 0.0342 2 0.7383 3 0.7383 3 0.0342 + 4 0.0000 6 0.0035 6 0.0035 8 0.0035 8 0.0035 10 0.0035 + 10 0.0035 12 0.6587 + 12 0.997379 1 0.7383 1 0.0342 2 0.7383 2 0.0342 3 0.0342 3 0.7383 + 4 0.0000 5 0.0035 5 0.0035 7 0.0035 7 0.0035 9 0.0035 + 9 0.0035 11 0.6587 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.997659 + 6 0.997659 + 7 0.997659 + 8 0.997659 + 9 0.997659 + 10 0.997659 + 11 0.997659 + 12 0.997659 + + + ReaxFF : Energy contributions: + + E(bond) = -66.32956470 eV = -1529.5862937 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21115411 eV = 27.9296982 kcal + E(over) = 8.04516447 eV = 185.5247107 kcal + E(under) = 0.00000005 eV = 0.0000012 kcal + E(val) = 10.90754967 eV = 251.5324585 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.01677340 eV = 0.3868012 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.28239342 eV = 75.6933053 kcal + E(coulomb) = -2.76681952 eV = -63.8039649 kcal + E(self) = -0.47886114 eV = -11.0427294 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.628313 7 0.0381 7 0.7333 8 0.7333 8 0.0381 9 0.0381 9 0.7333 + 10 0.7333 10 0.0381 11 0.0381 11 0.7333 12 0.7333 12 0.0381 + 2 1.628313 5 0.7333 5 0.0381 6 0.0381 6 0.7333 9 0.7333 9 0.0381 + 10 0.0381 10 0.7333 11 0.0381 11 0.7333 12 0.7333 12 0.0381 + 3 1.628313 5 0.7333 5 0.0381 6 0.0381 6 0.7333 7 0.0381 7 0.7333 + 8 0.7333 8 0.0381 11 0.7333 11 0.0381 12 0.0381 12 0.7333 + 4 1.628313 5 0.7333 5 0.0381 6 0.0381 6 0.7333 7 0.7333 7 0.0381 + 8 0.0381 8 0.7333 9 0.0381 9 0.7333 10 0.7333 10 0.0381 + 5 1.604912 2 0.7333 2 0.0381 3 0.7333 3 0.0381 4 0.7333 4 0.0381 + 6 1.2600 8 0.0051 8 0.0051 10 0.0051 10 0.0051 12 0.0051 + 12 0.0051 + 6 1.604912 2 0.0381 2 0.7333 3 0.0381 3 0.7333 4 0.0381 4 0.7333 + 5 1.2600 7 0.0051 7 0.0051 9 0.0051 9 0.0051 11 0.0051 + 11 0.0051 + 7 1.604912 1 0.0381 1 0.7333 3 0.0381 3 0.7333 4 0.7333 4 0.0381 + 6 0.0051 6 0.0051 8 1.2600 10 0.0051 10 0.0051 12 0.0051 + 12 0.0051 + 8 1.604912 1 0.7333 1 0.0381 3 0.7333 3 0.0381 4 0.0381 4 0.7333 + 5 0.0051 5 0.0051 7 1.2600 9 0.0051 9 0.0051 11 0.0051 + 11 0.0051 + 9 1.604912 1 0.0381 1 0.7333 2 0.7333 2 0.0381 4 0.0381 4 0.7333 + 6 0.0051 6 0.0051 8 0.0051 8 0.0051 10 1.2600 12 0.0051 + 12 0.0051 + 10 1.604912 1 0.7333 1 0.0381 2 0.0381 2 0.7333 4 0.7333 4 0.0381 + 5 0.0051 5 0.0051 7 0.0051 7 0.0051 9 1.2600 11 0.0051 + 11 0.0051 + 11 1.604912 1 0.0381 1 0.7333 2 0.0381 2 0.7333 3 0.7333 3 0.0381 + 6 0.0051 6 0.0051 8 0.0051 8 0.0051 10 0.0051 10 0.0051 + 12 1.2600 + 12 1.604912 1 0.7333 1 0.0381 2 0.7333 2 0.0381 3 0.0381 3 0.7333 + 5 0.0051 5 0.0051 7 0.0051 7 0.0051 9 0.0051 9 0.0051 + 11 1.2600 + + ReaxFF: Bond Order sigma prime: + + 1 7 0.0381 7 0.7333 8 0.7333 8 0.0381 9 0.0381 9 0.7333 + 10 0.7333 10 0.0381 11 0.0381 11 0.7333 12 0.7333 12 0.0381 + 2 5 0.7333 5 0.0381 6 0.0381 6 0.7333 9 0.7333 9 0.0381 + 10 0.0381 10 0.7333 11 0.0381 11 0.7333 12 0.7333 12 0.0381 + 3 5 0.7333 5 0.0381 6 0.0381 6 0.7333 7 0.0381 7 0.7333 + 8 0.7333 8 0.0381 11 0.7333 11 0.0381 12 0.0381 12 0.7333 + 4 5 0.7333 5 0.0381 6 0.0381 6 0.7333 7 0.7333 7 0.0381 + 8 0.0381 8 0.7333 9 0.0381 9 0.7333 10 0.7333 10 0.0381 + 5 2 0.7333 2 0.0381 3 0.7333 3 0.0381 4 0.7333 4 0.0381 + 6 0.8244 8 0.0051 8 0.0051 10 0.0051 10 0.0051 12 0.0051 + 12 0.0051 + 6 2 0.0381 2 0.7333 3 0.0381 3 0.7333 4 0.0381 4 0.7333 + 5 0.8244 7 0.0051 7 0.0051 9 0.0051 9 0.0051 11 0.0051 + 11 0.0051 + 7 1 0.0381 1 0.7333 3 0.0381 3 0.7333 4 0.7333 4 0.0381 + 6 0.0051 6 0.0051 8 0.8244 10 0.0051 10 0.0051 12 0.0051 + 12 0.0051 + 8 1 0.7333 1 0.0381 3 0.7333 3 0.0381 4 0.0381 4 0.7333 + 5 0.0051 5 0.0051 7 0.8244 9 0.0051 9 0.0051 11 0.0051 + 11 0.0051 + 9 1 0.0381 1 0.7333 2 0.7333 2 0.0381 4 0.0381 4 0.7333 + 6 0.0051 6 0.0051 8 0.0051 8 0.0051 10 0.8244 12 0.0051 + 12 0.0051 + 10 1 0.7333 1 0.0381 2 0.0381 2 0.7333 4 0.7333 4 0.0381 + 5 0.0051 5 0.0051 7 0.0051 7 0.0051 9 0.8244 11 0.0051 + 11 0.0051 + 11 1 0.0381 1 0.7333 2 0.0381 2 0.7333 3 0.7333 3 0.0381 + 6 0.0051 6 0.0051 8 0.0051 8 0.0051 10 0.0051 10 0.0051 + 12 0.8244 + 12 1 0.7333 1 0.0381 2 0.7333 2 0.0381 3 0.0381 3 0.7333 + 5 0.0051 5 0.0051 7 0.0051 7 0.0051 9 0.0051 9 0.0051 + 11 0.8244 + + ReaxFF: Bond Order pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.4356 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.4356 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.4356 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.4356 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.4356 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.4356 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.4356 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.4356 + + ReaxFF: Bond Order pi-pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.628313 7 0.0381 7 0.7333 8 0.7333 8 0.0381 9 0.0381 9 0.7333 + 10 0.7333 10 0.0381 11 0.0381 11 0.7333 12 0.7333 12 0.0381 + 2 1.628313 5 0.7333 5 0.0381 6 0.0381 6 0.7333 9 0.7333 9 0.0381 + 10 0.0381 10 0.7333 11 0.0381 11 0.7333 12 0.7333 12 0.0381 + 3 1.628313 5 0.7333 5 0.0381 6 0.0381 6 0.7333 7 0.0381 7 0.7333 + 8 0.7333 8 0.0381 11 0.7333 11 0.0381 12 0.0381 12 0.7333 + 4 1.628313 5 0.7333 5 0.0381 6 0.0381 6 0.7333 7 0.7333 7 0.0381 + 8 0.0381 8 0.7333 9 0.0381 9 0.7333 10 0.7333 10 0.0381 + 5 1.030266 2 0.7333 2 0.0381 3 0.7333 3 0.0381 4 0.7333 4 0.0381 + 6 0.6991 8 0.0028 8 0.0028 10 0.0028 10 0.0028 12 0.0028 + 12 0.0028 + 6 1.030266 2 0.0381 2 0.7333 3 0.0381 3 0.7333 4 0.0381 4 0.7333 + 5 0.6991 7 0.0028 7 0.0028 9 0.0028 9 0.0028 11 0.0028 + 11 0.0028 + 7 1.030266 1 0.0381 1 0.7333 3 0.0381 3 0.7333 4 0.7333 4 0.0381 + 6 0.0028 6 0.0028 8 0.6991 10 0.0028 10 0.0028 12 0.0028 + 12 0.0028 + 8 1.030266 1 0.7333 1 0.0381 3 0.7333 3 0.0381 4 0.0381 4 0.7333 + 5 0.0028 5 0.0028 7 0.6991 9 0.0028 9 0.0028 11 0.0028 + 11 0.0028 + 9 1.030266 1 0.0381 1 0.7333 2 0.7333 2 0.0381 4 0.0381 4 0.7333 + 6 0.0028 6 0.0028 8 0.0028 8 0.0028 10 0.6991 12 0.0028 + 12 0.0028 + 10 1.030266 1 0.7333 1 0.0381 2 0.0381 2 0.7333 4 0.7333 4 0.0381 + 5 0.0028 5 0.0028 7 0.0028 7 0.0028 9 0.6991 11 0.0028 + 11 0.0028 + 11 1.030266 1 0.0381 1 0.7333 2 0.0381 2 0.7333 3 0.7333 3 0.0381 + 6 0.0028 6 0.0028 8 0.0028 8 0.0028 10 0.0028 10 0.0028 + 12 0.6991 + 12 1.030266 1 0.7333 1 0.0381 2 0.7333 2 0.0381 3 0.0381 3 0.7333 + 5 0.0028 5 0.0028 7 0.0028 7 0.0028 9 0.0028 9 0.0028 + 11 0.6991 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.998440 + 6 0.998440 + 7 0.998440 + 8 0.998440 + 9 0.998440 + 10 0.998440 + 11 0.998440 + 12 0.998440 + + + ReaxFF : Energy contributions: + + E(bond) = -66.69087976 eV = -1537.9183637 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21210248 eV = 27.9515679 kcal + E(over) = 8.15372012 eV = 188.0280475 kcal + E(under) = 0.00000002 eV = 0.0000006 kcal + E(val) = 10.81301631 eV = 249.3524813 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.01185188 eV = 0.2733090 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.54151107 eV = 81.6686620 kcal + E(coulomb) = -2.74138944 eV = -63.2175370 kcal + E(self) = -0.49487109 eV = -11.4119253 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.627101 7 0.0388 7 0.7324 8 0.7324 8 0.0388 9 0.0388 9 0.7324 + 10 0.7324 10 0.0388 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 2 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 9 0.7324 9 0.0388 + 10 0.0388 10 0.7324 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 3 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.0388 7 0.7324 + 8 0.7324 8 0.0388 11 0.7324 11 0.0388 12 0.0388 12 0.7324 + 4 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.7324 7 0.0388 + 8 0.0388 8 0.7324 9 0.0388 9 0.7324 10 0.7324 10 0.0388 + 5 1.622170 2 0.7324 2 0.0388 3 0.7324 3 0.0388 4 0.7324 4 0.0388 + 6 1.2790 8 0.0049 8 0.0049 10 0.0049 10 0.0049 12 0.0049 + 12 0.0049 + 6 1.622170 2 0.0388 2 0.7324 3 0.0388 3 0.7324 4 0.0388 4 0.7324 + 5 1.2790 7 0.0049 7 0.0049 9 0.0049 9 0.0049 11 0.0049 + 11 0.0049 + 7 1.622170 1 0.0388 1 0.7324 3 0.0388 3 0.7324 4 0.7324 4 0.0388 + 6 0.0049 6 0.0049 8 1.2790 10 0.0049 10 0.0049 12 0.0049 + 12 0.0049 + 8 1.622170 1 0.7324 1 0.0388 3 0.7324 3 0.0388 4 0.0388 4 0.7324 + 5 0.0049 5 0.0049 7 1.2790 9 0.0049 9 0.0049 11 0.0049 + 11 0.0049 + 9 1.622170 1 0.0388 1 0.7324 2 0.7324 2 0.0388 4 0.0388 4 0.7324 + 6 0.0049 6 0.0049 8 0.0049 8 0.0049 10 1.2790 12 0.0049 + 12 0.0049 + 10 1.622170 1 0.7324 1 0.0388 2 0.0388 2 0.7324 4 0.7324 4 0.0388 + 5 0.0049 5 0.0049 7 0.0049 7 0.0049 9 1.2790 11 0.0049 + 11 0.0049 + 11 1.622170 1 0.0388 1 0.7324 2 0.0388 2 0.7324 3 0.7324 3 0.0388 + 6 0.0049 6 0.0049 8 0.0049 8 0.0049 10 0.0049 10 0.0049 + 12 1.2790 + 12 1.622170 1 0.7324 1 0.0388 2 0.7324 2 0.0388 3 0.0388 3 0.7324 + 5 0.0049 5 0.0049 7 0.0049 7 0.0049 9 0.0049 9 0.0049 + 11 1.2790 + + ReaxFF: Bond Order sigma prime: + + 1 7 0.0388 7 0.7324 8 0.7324 8 0.0388 9 0.0388 9 0.7324 + 10 0.7324 10 0.0388 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 2 5 0.7324 5 0.0388 6 0.0388 6 0.7324 9 0.7324 9 0.0388 + 10 0.0388 10 0.7324 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 3 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.0388 7 0.7324 + 8 0.7324 8 0.0388 11 0.7324 11 0.0388 12 0.0388 12 0.7324 + 4 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.7324 7 0.0388 + 8 0.0388 8 0.7324 9 0.0388 9 0.7324 10 0.7324 10 0.0388 + 5 2 0.7324 2 0.0388 3 0.7324 3 0.0388 4 0.7324 4 0.0388 + 6 0.8291 8 0.0049 8 0.0049 10 0.0049 10 0.0049 12 0.0049 + 12 0.0049 + 6 2 0.0388 2 0.7324 3 0.0388 3 0.7324 4 0.0388 4 0.7324 + 5 0.8291 7 0.0049 7 0.0049 9 0.0049 9 0.0049 11 0.0049 + 11 0.0049 + 7 1 0.0388 1 0.7324 3 0.0388 3 0.7324 4 0.7324 4 0.0388 + 6 0.0049 6 0.0049 8 0.8291 10 0.0049 10 0.0049 12 0.0049 + 12 0.0049 + 8 1 0.7324 1 0.0388 3 0.7324 3 0.0388 4 0.0388 4 0.7324 + 5 0.0049 5 0.0049 7 0.8291 9 0.0049 9 0.0049 11 0.0049 + 11 0.0049 + 9 1 0.0388 1 0.7324 2 0.7324 2 0.0388 4 0.0388 4 0.7324 + 6 0.0049 6 0.0049 8 0.0049 8 0.0049 10 0.8291 12 0.0049 + 12 0.0049 + 10 1 0.7324 1 0.0388 2 0.0388 2 0.7324 4 0.7324 4 0.0388 + 5 0.0049 5 0.0049 7 0.0049 7 0.0049 9 0.8291 11 0.0049 + 11 0.0049 + 11 1 0.0388 1 0.7324 2 0.0388 2 0.7324 3 0.7324 3 0.0388 + 6 0.0049 6 0.0049 8 0.0049 8 0.0049 10 0.0049 10 0.0049 + 12 0.8291 + 12 1 0.7324 1 0.0388 2 0.7324 2 0.0388 3 0.0388 3 0.7324 + 5 0.0049 5 0.0049 7 0.0049 7 0.0049 9 0.0049 9 0.0049 + 11 0.8291 + + ReaxFF: Bond Order pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.4499 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.4499 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.4499 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.4499 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.4499 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.4499 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.4499 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.4499 + + ReaxFF: Bond Order pi-pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.627101 7 0.0388 7 0.7324 8 0.7324 8 0.0388 9 0.0388 9 0.7324 + 10 0.7324 10 0.0388 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 2 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 9 0.7324 9 0.0388 + 10 0.0388 10 0.7324 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 3 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.0388 7 0.7324 + 8 0.7324 8 0.0388 11 0.7324 11 0.0388 12 0.0388 12 0.7324 + 4 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.7324 7 0.0388 + 8 0.0388 8 0.7324 9 0.0388 9 0.7324 10 0.7324 10 0.0388 + 5 1.036112 2 0.7324 2 0.0388 3 0.7324 3 0.0388 4 0.7324 4 0.0388 + 6 0.7062 8 0.0027 8 0.0027 10 0.0027 10 0.0027 12 0.0027 + 12 0.0027 + 6 1.036112 2 0.0388 2 0.7324 3 0.0388 3 0.7324 4 0.0388 4 0.7324 + 5 0.7062 7 0.0027 7 0.0027 9 0.0027 9 0.0027 11 0.0027 + 11 0.0027 + 7 1.036112 1 0.0388 1 0.7324 3 0.0388 3 0.7324 4 0.7324 4 0.0388 + 6 0.0027 6 0.0027 8 0.7062 10 0.0027 10 0.0027 12 0.0027 + 12 0.0027 + 8 1.036112 1 0.7324 1 0.0388 3 0.7324 3 0.0388 4 0.0388 4 0.7324 + 5 0.0027 5 0.0027 7 0.7062 9 0.0027 9 0.0027 11 0.0027 + 11 0.0027 + 9 1.036112 1 0.0388 1 0.7324 2 0.7324 2 0.0388 4 0.0388 4 0.7324 + 6 0.0027 6 0.0027 8 0.0027 8 0.0027 10 0.7062 12 0.0027 + 12 0.0027 + 10 1.036112 1 0.7324 1 0.0388 2 0.0388 2 0.7324 4 0.7324 4 0.0388 + 5 0.0027 5 0.0027 7 0.0027 7 0.0027 9 0.7062 11 0.0027 + 11 0.0027 + 11 1.036112 1 0.0388 1 0.7324 2 0.0388 2 0.7324 3 0.7324 3 0.0388 + 6 0.0027 6 0.0027 8 0.0027 8 0.0027 10 0.0027 10 0.0027 + 12 0.7062 + 12 1.036112 1 0.7324 1 0.0388 2 0.7324 2 0.0388 3 0.0388 3 0.7324 + 5 0.0027 5 0.0027 7 0.0027 7 0.0027 9 0.0027 9 0.0027 + 11 0.7062 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.998551 + 6 0.998551 + 7 0.998551 + 8 0.998551 + 9 0.998551 + 10 0.998551 + 11 0.998551 + 12 0.998551 + + + ReaxFF : Energy contributions: + + E(bond) = -66.75434677 eV = -1539.3819383 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21223675 eV = 27.9546645 kcal + E(over) = 8.17295596 eV = 188.4716337 kcal + E(under) = 0.00000002 eV = 0.0000005 kcal + E(val) = 10.79673876 eV = 248.9771145 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.01105188 eV = 0.2548608 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.59489281 eV = 82.8996662 kcal + E(coulomb) = -2.73655014 eV = -63.1059409 kcal + E(self) = -0.49791350 eV = -11.4820844 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.627101 7 0.0388 7 0.7324 8 0.7324 8 0.0388 9 0.0388 9 0.7324 + 10 0.7324 10 0.0388 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 2 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 9 0.7324 9 0.0388 + 10 0.0388 10 0.7324 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 3 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.0388 7 0.7324 + 8 0.7324 8 0.0388 11 0.7324 11 0.0388 12 0.0388 12 0.7324 + 4 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.7324 7 0.0388 + 8 0.0388 8 0.7324 9 0.0388 9 0.7324 10 0.7324 10 0.0388 + 5 1.622170 2 0.7324 2 0.0388 3 0.7324 3 0.0388 4 0.7324 4 0.0388 + 6 1.2790 8 0.0049 8 0.0049 10 0.0049 10 0.0049 12 0.0049 + 12 0.0049 + 6 1.622170 2 0.0388 2 0.7324 3 0.0388 3 0.7324 4 0.0388 4 0.7324 + 5 1.2790 7 0.0049 7 0.0049 9 0.0049 9 0.0049 11 0.0049 + 11 0.0049 + 7 1.622170 1 0.0388 1 0.7324 3 0.0388 3 0.7324 4 0.7324 4 0.0388 + 6 0.0049 6 0.0049 8 1.2790 10 0.0049 10 0.0049 12 0.0049 + 12 0.0049 + 8 1.622170 1 0.7324 1 0.0388 3 0.7324 3 0.0388 4 0.0388 4 0.7324 + 5 0.0049 5 0.0049 7 1.2790 9 0.0049 9 0.0049 11 0.0049 + 11 0.0049 + 9 1.622170 1 0.0388 1 0.7324 2 0.7324 2 0.0388 4 0.0388 4 0.7324 + 6 0.0049 6 0.0049 8 0.0049 8 0.0049 10 1.2790 12 0.0049 + 12 0.0049 + 10 1.622170 1 0.7324 1 0.0388 2 0.0388 2 0.7324 4 0.7324 4 0.0388 + 5 0.0049 5 0.0049 7 0.0049 7 0.0049 9 1.2790 11 0.0049 + 11 0.0049 + 11 1.622170 1 0.0388 1 0.7324 2 0.0388 2 0.7324 3 0.7324 3 0.0388 + 6 0.0049 6 0.0049 8 0.0049 8 0.0049 10 0.0049 10 0.0049 + 12 1.2790 + 12 1.622170 1 0.7324 1 0.0388 2 0.7324 2 0.0388 3 0.0388 3 0.7324 + 5 0.0049 5 0.0049 7 0.0049 7 0.0049 9 0.0049 9 0.0049 + 11 1.2790 + + ReaxFF: Bond Order sigma prime: + + 1 7 0.0388 7 0.7324 8 0.7324 8 0.0388 9 0.0388 9 0.7324 + 10 0.7324 10 0.0388 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 2 5 0.7324 5 0.0388 6 0.0388 6 0.7324 9 0.7324 9 0.0388 + 10 0.0388 10 0.7324 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 3 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.0388 7 0.7324 + 8 0.7324 8 0.0388 11 0.7324 11 0.0388 12 0.0388 12 0.7324 + 4 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.7324 7 0.0388 + 8 0.0388 8 0.7324 9 0.0388 9 0.7324 10 0.7324 10 0.0388 + 5 2 0.7324 2 0.0388 3 0.7324 3 0.0388 4 0.7324 4 0.0388 + 6 0.8291 8 0.0049 8 0.0049 10 0.0049 10 0.0049 12 0.0049 + 12 0.0049 + 6 2 0.0388 2 0.7324 3 0.0388 3 0.7324 4 0.0388 4 0.7324 + 5 0.8291 7 0.0049 7 0.0049 9 0.0049 9 0.0049 11 0.0049 + 11 0.0049 + 7 1 0.0388 1 0.7324 3 0.0388 3 0.7324 4 0.7324 4 0.0388 + 6 0.0049 6 0.0049 8 0.8291 10 0.0049 10 0.0049 12 0.0049 + 12 0.0049 + 8 1 0.7324 1 0.0388 3 0.7324 3 0.0388 4 0.0388 4 0.7324 + 5 0.0049 5 0.0049 7 0.8291 9 0.0049 9 0.0049 11 0.0049 + 11 0.0049 + 9 1 0.0388 1 0.7324 2 0.7324 2 0.0388 4 0.0388 4 0.7324 + 6 0.0049 6 0.0049 8 0.0049 8 0.0049 10 0.8291 12 0.0049 + 12 0.0049 + 10 1 0.7324 1 0.0388 2 0.0388 2 0.7324 4 0.7324 4 0.0388 + 5 0.0049 5 0.0049 7 0.0049 7 0.0049 9 0.8291 11 0.0049 + 11 0.0049 + 11 1 0.0388 1 0.7324 2 0.0388 2 0.7324 3 0.7324 3 0.0388 + 6 0.0049 6 0.0049 8 0.0049 8 0.0049 10 0.0049 10 0.0049 + 12 0.8291 + 12 1 0.7324 1 0.0388 2 0.7324 2 0.0388 3 0.0388 3 0.7324 + 5 0.0049 5 0.0049 7 0.0049 7 0.0049 9 0.0049 9 0.0049 + 11 0.8291 + + ReaxFF: Bond Order pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.4499 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.4499 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.4499 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.4499 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.4499 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.4499 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.4499 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.4499 + + ReaxFF: Bond Order pi-pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.627101 7 0.0388 7 0.7324 8 0.7324 8 0.0388 9 0.0388 9 0.7324 + 10 0.7324 10 0.0388 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 2 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 9 0.7324 9 0.0388 + 10 0.0388 10 0.7324 11 0.0388 11 0.7324 12 0.7324 12 0.0388 + 3 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.0388 7 0.7324 + 8 0.7324 8 0.0388 11 0.7324 11 0.0388 12 0.0388 12 0.7324 + 4 1.627101 5 0.7324 5 0.0388 6 0.0388 6 0.7324 7 0.7324 7 0.0388 + 8 0.0388 8 0.7324 9 0.0388 9 0.7324 10 0.7324 10 0.0388 + 5 1.036112 2 0.7324 2 0.0388 3 0.7324 3 0.0388 4 0.7324 4 0.0388 + 6 0.7062 8 0.0027 8 0.0027 10 0.0027 10 0.0027 12 0.0027 + 12 0.0027 + 6 1.036112 2 0.0388 2 0.7324 3 0.0388 3 0.7324 4 0.0388 4 0.7324 + 5 0.7062 7 0.0027 7 0.0027 9 0.0027 9 0.0027 11 0.0027 + 11 0.0027 + 7 1.036112 1 0.0388 1 0.7324 3 0.0388 3 0.7324 4 0.7324 4 0.0388 + 6 0.0027 6 0.0027 8 0.7062 10 0.0027 10 0.0027 12 0.0027 + 12 0.0027 + 8 1.036112 1 0.7324 1 0.0388 3 0.7324 3 0.0388 4 0.0388 4 0.7324 + 5 0.0027 5 0.0027 7 0.7062 9 0.0027 9 0.0027 11 0.0027 + 11 0.0027 + 9 1.036112 1 0.0388 1 0.7324 2 0.7324 2 0.0388 4 0.0388 4 0.7324 + 6 0.0027 6 0.0027 8 0.0027 8 0.0027 10 0.7062 12 0.0027 + 12 0.0027 + 10 1.036112 1 0.7324 1 0.0388 2 0.0388 2 0.7324 4 0.7324 4 0.0388 + 5 0.0027 5 0.0027 7 0.0027 7 0.0027 9 0.7062 11 0.0027 + 11 0.0027 + 11 1.036112 1 0.0388 1 0.7324 2 0.0388 2 0.7324 3 0.7324 3 0.0388 + 6 0.0027 6 0.0027 8 0.0027 8 0.0027 10 0.0027 10 0.0027 + 12 0.7062 + 12 1.036112 1 0.7324 1 0.0388 2 0.7324 2 0.0388 3 0.0388 3 0.7324 + 5 0.0027 5 0.0027 7 0.0027 7 0.0027 9 0.0027 9 0.0027 + 11 0.7062 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.998551 + 6 0.998551 + 7 0.998551 + 8 0.998551 + 9 0.998551 + 10 0.998551 + 11 0.998551 + 12 0.998551 + + + ReaxFF : Energy contributions: + + E(bond) = -66.75434677 eV = -1539.3819383 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21223675 eV = 27.9546645 kcal + E(over) = 8.17295596 eV = 188.4716337 kcal + E(under) = 0.00000002 eV = 0.0000005 kcal + E(val) = 10.79673876 eV = 248.9771145 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.01105188 eV = 0.2548608 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.59489281 eV = 82.8996662 kcal + E(coulomb) = -2.73655014 eV = -63.1059409 kcal + E(self) = -0.49791350 eV = -11.4820844 kcal + Cycle: 2 Energy: -46.200934 Gnorm: 3.752436 CPU: 0.105 + ** Cosine = 0.763569 + + ReaxFF: Delta and Bond Order prime: + + 1 1.631063 7 0.0390 7 0.7328 8 0.7328 8 0.0390 9 0.0390 9 0.7328 + 10 0.7328 10 0.0390 11 0.0390 11 0.7328 12 0.7328 12 0.0390 + 2 1.631063 5 0.7328 5 0.0390 6 0.0390 6 0.7328 9 0.7328 9 0.0390 + 10 0.0390 10 0.7328 11 0.0390 11 0.7328 12 0.7328 12 0.0390 + 3 1.631063 5 0.7328 5 0.0390 6 0.0390 6 0.7328 7 0.0390 7 0.7328 + 8 0.7328 8 0.0390 11 0.7328 11 0.0390 12 0.0390 12 0.7328 + 4 1.631063 5 0.7328 5 0.0390 6 0.0390 6 0.7328 7 0.7328 7 0.0390 + 8 0.0390 8 0.7328 9 0.0390 9 0.7328 10 0.7328 10 0.0390 + 5 1.625388 2 0.7328 2 0.0390 3 0.7328 3 0.0390 4 0.7328 4 0.0390 + 6 1.2799 8 0.0050 8 0.0050 10 0.0050 10 0.0050 12 0.0050 + 12 0.0050 + 6 1.625388 2 0.0390 2 0.7328 3 0.0390 3 0.7328 4 0.0390 4 0.7328 + 5 1.2799 7 0.0050 7 0.0050 9 0.0050 9 0.0050 11 0.0050 + 11 0.0050 + 7 1.625388 1 0.0390 1 0.7328 3 0.0390 3 0.7328 4 0.7328 4 0.0390 + 6 0.0050 6 0.0050 8 1.2799 10 0.0050 10 0.0050 12 0.0050 + 12 0.0050 + 8 1.625388 1 0.7328 1 0.0390 3 0.7328 3 0.0390 4 0.0390 4 0.7328 + 5 0.0050 5 0.0050 7 1.2799 9 0.0050 9 0.0050 11 0.0050 + 11 0.0050 + 9 1.625388 1 0.0390 1 0.7328 2 0.7328 2 0.0390 4 0.0390 4 0.7328 + 6 0.0050 6 0.0050 8 0.0050 8 0.0050 10 1.2799 12 0.0050 + 12 0.0050 + 10 1.625388 1 0.7328 1 0.0390 2 0.0390 2 0.7328 4 0.7328 4 0.0390 + 5 0.0050 5 0.0050 7 0.0050 7 0.0050 9 1.2799 11 0.0050 + 11 0.0050 + 11 1.625388 1 0.0390 1 0.7328 2 0.0390 2 0.7328 3 0.7328 3 0.0390 + 6 0.0050 6 0.0050 8 0.0050 8 0.0050 10 0.0050 10 0.0050 + 12 1.2799 + 12 1.625388 1 0.7328 1 0.0390 2 0.7328 2 0.0390 3 0.0390 3 0.7328 + 5 0.0050 5 0.0050 7 0.0050 7 0.0050 9 0.0050 9 0.0050 + 11 1.2799 + + ReaxFF: Bond Order sigma prime: + + 1 7 0.0390 7 0.7328 8 0.7328 8 0.0390 9 0.0390 9 0.7328 + 10 0.7328 10 0.0390 11 0.0390 11 0.7328 12 0.7328 12 0.0390 + 2 5 0.7328 5 0.0390 6 0.0390 6 0.7328 9 0.7328 9 0.0390 + 10 0.0390 10 0.7328 11 0.0390 11 0.7328 12 0.7328 12 0.0390 + 3 5 0.7328 5 0.0390 6 0.0390 6 0.7328 7 0.0390 7 0.7328 + 8 0.7328 8 0.0390 11 0.7328 11 0.0390 12 0.0390 12 0.7328 + 4 5 0.7328 5 0.0390 6 0.0390 6 0.7328 7 0.7328 7 0.0390 + 8 0.0390 8 0.7328 9 0.0390 9 0.7328 10 0.7328 10 0.0390 + 5 2 0.7328 2 0.0390 3 0.7328 3 0.0390 4 0.7328 4 0.0390 + 6 0.8293 8 0.0050 8 0.0050 10 0.0050 10 0.0050 12 0.0050 + 12 0.0050 + 6 2 0.0390 2 0.7328 3 0.0390 3 0.7328 4 0.0390 4 0.7328 + 5 0.8293 7 0.0050 7 0.0050 9 0.0050 9 0.0050 11 0.0050 + 11 0.0050 + 7 1 0.0390 1 0.7328 3 0.0390 3 0.7328 4 0.7328 4 0.0390 + 6 0.0050 6 0.0050 8 0.8293 10 0.0050 10 0.0050 12 0.0050 + 12 0.0050 + 8 1 0.7328 1 0.0390 3 0.7328 3 0.0390 4 0.0390 4 0.7328 + 5 0.0050 5 0.0050 7 0.8293 9 0.0050 9 0.0050 11 0.0050 + 11 0.0050 + 9 1 0.0390 1 0.7328 2 0.7328 2 0.0390 4 0.0390 4 0.7328 + 6 0.0050 6 0.0050 8 0.0050 8 0.0050 10 0.8293 12 0.0050 + 12 0.0050 + 10 1 0.7328 1 0.0390 2 0.0390 2 0.7328 4 0.7328 4 0.0390 + 5 0.0050 5 0.0050 7 0.0050 7 0.0050 9 0.8293 11 0.0050 + 11 0.0050 + 11 1 0.0390 1 0.7328 2 0.0390 2 0.7328 3 0.7328 3 0.0390 + 6 0.0050 6 0.0050 8 0.0050 8 0.0050 10 0.0050 10 0.0050 + 12 0.8293 + 12 1 0.7328 1 0.0390 2 0.7328 2 0.0390 3 0.0390 3 0.7328 + 5 0.0050 5 0.0050 7 0.0050 7 0.0050 9 0.0050 9 0.0050 + 11 0.8293 + + ReaxFF: Bond Order pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.4506 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.4506 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.4506 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.4506 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.4506 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.4506 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.4506 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.4506 + + ReaxFF: Bond Order pi-pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.631063 7 0.0390 7 0.7328 8 0.7328 8 0.0390 9 0.0390 9 0.7328 + 10 0.7328 10 0.0390 11 0.0390 11 0.7328 12 0.7328 12 0.0390 + 2 1.631063 5 0.7328 5 0.0390 6 0.0390 6 0.7328 9 0.7328 9 0.0390 + 10 0.0390 10 0.7328 11 0.0390 11 0.7328 12 0.7328 12 0.0390 + 3 1.631063 5 0.7328 5 0.0390 6 0.0390 6 0.7328 7 0.0390 7 0.7328 + 8 0.7328 8 0.0390 11 0.7328 11 0.0390 12 0.0390 12 0.7328 + 4 1.631063 5 0.7328 5 0.0390 6 0.0390 6 0.7328 7 0.7328 7 0.0390 + 8 0.0390 8 0.7328 9 0.0390 9 0.7328 10 0.7328 10 0.0390 + 5 1.038134 2 0.7328 2 0.0390 3 0.7328 3 0.0390 4 0.7328 4 0.0390 + 6 0.7061 8 0.0028 8 0.0028 10 0.0028 10 0.0028 12 0.0028 + 12 0.0028 + 6 1.038134 2 0.0390 2 0.7328 3 0.0390 3 0.7328 4 0.0390 4 0.7328 + 5 0.7061 7 0.0028 7 0.0028 9 0.0028 9 0.0028 11 0.0028 + 11 0.0028 + 7 1.038134 1 0.0390 1 0.7328 3 0.0390 3 0.7328 4 0.7328 4 0.0390 + 6 0.0028 6 0.0028 8 0.7061 10 0.0028 10 0.0028 12 0.0028 + 12 0.0028 + 8 1.038134 1 0.7328 1 0.0390 3 0.7328 3 0.0390 4 0.0390 4 0.7328 + 5 0.0028 5 0.0028 7 0.7061 9 0.0028 9 0.0028 11 0.0028 + 11 0.0028 + 9 1.038134 1 0.0390 1 0.7328 2 0.7328 2 0.0390 4 0.0390 4 0.7328 + 6 0.0028 6 0.0028 8 0.0028 8 0.0028 10 0.7061 12 0.0028 + 12 0.0028 + 10 1.038134 1 0.7328 1 0.0390 2 0.0390 2 0.7328 4 0.7328 4 0.0390 + 5 0.0028 5 0.0028 7 0.0028 7 0.0028 9 0.7061 11 0.0028 + 11 0.0028 + 11 1.038134 1 0.0390 1 0.7328 2 0.0390 2 0.7328 3 0.7328 3 0.0390 + 6 0.0028 6 0.0028 8 0.0028 8 0.0028 10 0.0028 10 0.0028 + 12 0.7061 + 12 1.038134 1 0.7328 1 0.0390 2 0.7328 2 0.0390 3 0.0390 3 0.7328 + 5 0.0028 5 0.0028 7 0.0028 7 0.0028 9 0.0028 9 0.0028 + 11 0.7061 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.998587 + 6 0.998587 + 7 0.998587 + 8 0.998587 + 9 0.998587 + 10 0.998587 + 11 0.998587 + 12 0.998587 + + + ReaxFF : Energy contributions: + + E(bond) = -66.80444847 eV = -1540.5373035 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21228111 eV = 27.9556873 kcal + E(over) = 8.19097204 eV = 188.8870915 kcal + E(under) = 0.00000002 eV = 0.0000005 kcal + E(val) = 10.80925919 eV = 249.2658406 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.01125958 eV = 0.2596504 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.60448155 eV = 83.1207864 kcal + E(coulomb) = -2.73763679 eV = -63.1309995 kcal + E(self) = -0.49723045 eV = -11.4663331 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 1.635028 7 0.0393 7 0.7332 8 0.7332 8 0.0393 9 0.0393 9 0.7332 + 10 0.7332 10 0.0393 11 0.0393 11 0.7332 12 0.7332 12 0.0393 + 2 1.635028 5 0.7332 5 0.0393 6 0.0393 6 0.7332 9 0.7332 9 0.0393 + 10 0.0393 10 0.7332 11 0.0393 11 0.7332 12 0.7332 12 0.0393 + 3 1.635028 5 0.7332 5 0.0393 6 0.0393 6 0.7332 7 0.0393 7 0.7332 + 8 0.7332 8 0.0393 11 0.7332 11 0.0393 12 0.0393 12 0.7332 + 4 1.635028 5 0.7332 5 0.0393 6 0.0393 6 0.7332 7 0.7332 7 0.0393 + 8 0.0393 8 0.7332 9 0.0393 9 0.7332 10 0.7332 10 0.0393 + 5 1.628609 2 0.7332 2 0.0393 3 0.7332 3 0.0393 4 0.7332 4 0.0393 + 6 1.2808 8 0.0051 8 0.0051 10 0.0051 10 0.0051 12 0.0051 + 12 0.0051 + 6 1.628609 2 0.0393 2 0.7332 3 0.0393 3 0.7332 4 0.0393 4 0.7332 + 5 1.2808 7 0.0051 7 0.0051 9 0.0051 9 0.0051 11 0.0051 + 11 0.0051 + 7 1.628609 1 0.0393 1 0.7332 3 0.0393 3 0.7332 4 0.7332 4 0.0393 + 6 0.0051 6 0.0051 8 1.2808 10 0.0051 10 0.0051 12 0.0051 + 12 0.0051 + 8 1.628609 1 0.7332 1 0.0393 3 0.7332 3 0.0393 4 0.0393 4 0.7332 + 5 0.0051 5 0.0051 7 1.2808 9 0.0051 9 0.0051 11 0.0051 + 11 0.0051 + 9 1.628609 1 0.0393 1 0.7332 2 0.7332 2 0.0393 4 0.0393 4 0.7332 + 6 0.0051 6 0.0051 8 0.0051 8 0.0051 10 1.2808 12 0.0051 + 12 0.0051 + 10 1.628609 1 0.7332 1 0.0393 2 0.0393 2 0.7332 4 0.7332 4 0.0393 + 5 0.0051 5 0.0051 7 0.0051 7 0.0051 9 1.2808 11 0.0051 + 11 0.0051 + 11 1.628609 1 0.0393 1 0.7332 2 0.0393 2 0.7332 3 0.7332 3 0.0393 + 6 0.0051 6 0.0051 8 0.0051 8 0.0051 10 0.0051 10 0.0051 + 12 1.2808 + 12 1.628609 1 0.7332 1 0.0393 2 0.7332 2 0.0393 3 0.0393 3 0.7332 + 5 0.0051 5 0.0051 7 0.0051 7 0.0051 9 0.0051 9 0.0051 + 11 1.2808 + + ReaxFF: Bond Order sigma prime: + + 1 7 0.0393 7 0.7332 8 0.7332 8 0.0393 9 0.0393 9 0.7332 + 10 0.7332 10 0.0393 11 0.0393 11 0.7332 12 0.7332 12 0.0393 + 2 5 0.7332 5 0.0393 6 0.0393 6 0.7332 9 0.7332 9 0.0393 + 10 0.0393 10 0.7332 11 0.0393 11 0.7332 12 0.7332 12 0.0393 + 3 5 0.7332 5 0.0393 6 0.0393 6 0.7332 7 0.0393 7 0.7332 + 8 0.7332 8 0.0393 11 0.7332 11 0.0393 12 0.0393 12 0.7332 + 4 5 0.7332 5 0.0393 6 0.0393 6 0.7332 7 0.7332 7 0.0393 + 8 0.0393 8 0.7332 9 0.0393 9 0.7332 10 0.7332 10 0.0393 + 5 2 0.7332 2 0.0393 3 0.7332 3 0.0393 4 0.7332 4 0.0393 + 6 0.8295 8 0.0051 8 0.0051 10 0.0051 10 0.0051 12 0.0051 + 12 0.0051 + 6 2 0.0393 2 0.7332 3 0.0393 3 0.7332 4 0.0393 4 0.7332 + 5 0.8295 7 0.0051 7 0.0051 9 0.0051 9 0.0051 11 0.0051 + 11 0.0051 + 7 1 0.0393 1 0.7332 3 0.0393 3 0.7332 4 0.7332 4 0.0393 + 6 0.0051 6 0.0051 8 0.8295 10 0.0051 10 0.0051 12 0.0051 + 12 0.0051 + 8 1 0.7332 1 0.0393 3 0.7332 3 0.0393 4 0.0393 4 0.7332 + 5 0.0051 5 0.0051 7 0.8295 9 0.0051 9 0.0051 11 0.0051 + 11 0.0051 + 9 1 0.0393 1 0.7332 2 0.7332 2 0.0393 4 0.0393 4 0.7332 + 6 0.0051 6 0.0051 8 0.0051 8 0.0051 10 0.8295 12 0.0051 + 12 0.0051 + 10 1 0.7332 1 0.0393 2 0.0393 2 0.7332 4 0.7332 4 0.0393 + 5 0.0051 5 0.0051 7 0.0051 7 0.0051 9 0.8295 11 0.0051 + 11 0.0051 + 11 1 0.0393 1 0.7332 2 0.0393 2 0.7332 3 0.7332 3 0.0393 + 6 0.0051 6 0.0051 8 0.0051 8 0.0051 10 0.0051 10 0.0051 + 12 0.8295 + 12 1 0.7332 1 0.0393 2 0.7332 2 0.0393 3 0.0393 3 0.7332 + 5 0.0051 5 0.0051 7 0.0051 7 0.0051 9 0.0051 9 0.0051 + 11 0.8295 + + ReaxFF: Bond Order pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.4513 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.4513 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.4513 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.4513 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.4513 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.4513 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.4513 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.4513 + + ReaxFF: Bond Order pi-pi prime: + + 1 7 0.0000 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 9 0.0000 9 0.0000 + 10 0.0000 10 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 11 0.0000 11 0.0000 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 5 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 6 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 7 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 10 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 8 1 0.0000 1 0.0000 3 0.0000 3 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 9 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 12 0.0000 + 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 11 0.0000 + 11 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 6 0.0000 6 0.0000 8 0.0000 8 0.0000 10 0.0000 10 0.0000 + 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 7 0.0000 7 0.0000 9 0.0000 9 0.0000 + 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 1.635028 7 0.0393 7 0.7332 8 0.7332 8 0.0393 9 0.0393 9 0.7332 + 10 0.7332 10 0.0393 11 0.0393 11 0.7332 12 0.7332 12 0.0393 + 2 1.635028 5 0.7332 5 0.0393 6 0.0393 6 0.7332 9 0.7332 9 0.0393 + 10 0.0393 10 0.7332 11 0.0393 11 0.7332 12 0.7332 12 0.0393 + 3 1.635028 5 0.7332 5 0.0393 6 0.0393 6 0.7332 7 0.0393 7 0.7332 + 8 0.7332 8 0.0393 11 0.7332 11 0.0393 12 0.0393 12 0.7332 + 4 1.635028 5 0.7332 5 0.0393 6 0.0393 6 0.7332 7 0.7332 7 0.0393 + 8 0.0393 8 0.7332 9 0.0393 9 0.7332 10 0.7332 10 0.0393 + 5 1.040157 2 0.7332 2 0.0393 3 0.7332 3 0.0393 4 0.7332 4 0.0393 + 6 0.7059 8 0.0028 8 0.0028 10 0.0028 10 0.0028 12 0.0028 + 12 0.0028 + 6 1.040157 2 0.0393 2 0.7332 3 0.0393 3 0.7332 4 0.0393 4 0.7332 + 5 0.7059 7 0.0028 7 0.0028 9 0.0028 9 0.0028 11 0.0028 + 11 0.0028 + 7 1.040157 1 0.0393 1 0.7332 3 0.0393 3 0.7332 4 0.7332 4 0.0393 + 6 0.0028 6 0.0028 8 0.7059 10 0.0028 10 0.0028 12 0.0028 + 12 0.0028 + 8 1.040157 1 0.7332 1 0.0393 3 0.7332 3 0.0393 4 0.0393 4 0.7332 + 5 0.0028 5 0.0028 7 0.7059 9 0.0028 9 0.0028 11 0.0028 + 11 0.0028 + 9 1.040157 1 0.0393 1 0.7332 2 0.7332 2 0.0393 4 0.0393 4 0.7332 + 6 0.0028 6 0.0028 8 0.0028 8 0.0028 10 0.7059 12 0.0028 + 12 0.0028 + 10 1.040157 1 0.7332 1 0.0393 2 0.0393 2 0.7332 4 0.7332 4 0.0393 + 5 0.0028 5 0.0028 7 0.0028 7 0.0028 9 0.7059 11 0.0028 + 11 0.0028 + 11 1.040157 1 0.0393 1 0.7332 2 0.0393 2 0.7332 3 0.7332 3 0.0393 + 6 0.0028 6 0.0028 8 0.0028 8 0.0028 10 0.0028 10 0.0028 + 12 0.7059 + 12 1.040157 1 0.7332 1 0.0393 2 0.7332 2 0.0393 3 0.0393 3 0.7332 + 5 0.0028 5 0.0028 7 0.0028 7 0.0028 9 0.0028 9 0.0028 + 11 0.7059 + + ReaxFF: Delta lone pair: + + 1 -0.000000 + 2 -0.000000 + 3 -0.000000 + 4 -0.000000 + 5 0.998623 + 6 0.998623 + 7 0.998623 + 8 0.998623 + 9 0.998623 + 10 0.998623 + 11 0.998623 + 12 0.998623 + + + ReaxFF : Energy contributions: + + E(bond) = -66.85458194 eV = -1541.6934013 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21232447 eV = 27.9566872 kcal + E(over) = 8.20900483 eV = 189.3029349 kcal + E(under) = 0.00000002 eV = 0.0000005 kcal + E(val) = 10.82179060 eV = 249.5548198 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.01146943 eV = 0.2644895 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 3.61409735 eV = 83.3425306 kcal + E(coulomb) = -2.73872224 eV = -63.1560304 kcal + E(self) = -0.49654809 eV = -11.4505977 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.006107 5 0.0017 6 0.0017 7 0.0638 7 0.7700 8 0.7700 8 0.0638 + 9 0.0638 9 0.7700 10 0.7700 10 0.0638 11 0.0638 11 0.7700 + 12 0.7700 12 0.0638 + 2 2.006107 5 0.7700 5 0.0638 6 0.0638 6 0.7700 7 0.0017 8 0.0017 + 9 0.7700 9 0.0638 10 0.0638 10 0.7700 11 0.0638 11 0.7700 + 12 0.7700 12 0.0638 + 3 2.006107 5 0.7700 5 0.0638 6 0.0638 6 0.7700 7 0.0638 7 0.7700 + 8 0.7700 8 0.0638 9 0.0017 10 0.0017 11 0.7700 11 0.0638 + 12 0.0638 12 0.7700 + 4 2.006107 5 0.7700 5 0.0638 6 0.0638 6 0.7700 7 0.7700 7 0.0638 + 8 0.0638 8 0.7700 9 0.0638 9 0.7700 10 0.7700 10 0.0638 + 11 0.0017 12 0.0017 + 5 1.945353 1 0.0017 2 0.7700 2 0.0638 3 0.7700 3 0.0638 4 0.7700 + 4 0.0638 6 1.3597 7 0.0014 7 0.0014 8 0.0124 8 0.0124 + 9 0.0014 9 0.0014 10 0.0124 10 0.0124 11 0.0014 11 0.0014 + 12 0.0124 12 0.0124 + 6 1.945353 1 0.0017 2 0.0638 2 0.7700 3 0.0638 3 0.7700 4 0.0638 + 4 0.7700 5 1.3597 7 0.0124 7 0.0124 8 0.0014 8 0.0014 + 9 0.0124 9 0.0124 10 0.0014 10 0.0014 11 0.0124 11 0.0124 + 12 0.0014 12 0.0014 + 7 1.945353 1 0.0638 1 0.7700 2 0.0017 3 0.0638 3 0.7700 4 0.7700 + 4 0.0638 5 0.0014 5 0.0014 6 0.0124 6 0.0124 8 1.3597 + 9 0.0014 9 0.0014 10 0.0124 10 0.0124 11 0.0014 11 0.0014 + 12 0.0124 12 0.0124 + 8 1.945353 1 0.7700 1 0.0638 2 0.0017 3 0.7700 3 0.0638 4 0.0638 + 4 0.7700 5 0.0124 5 0.0124 6 0.0014 6 0.0014 7 1.3597 + 9 0.0124 9 0.0124 10 0.0014 10 0.0014 11 0.0124 11 0.0124 + 12 0.0014 12 0.0014 + 9 1.945353 1 0.0638 1 0.7700 2 0.7700 2 0.0638 3 0.0017 4 0.0638 + 4 0.7700 5 0.0014 5 0.0014 6 0.0124 6 0.0124 7 0.0014 + 7 0.0014 8 0.0124 8 0.0124 10 1.3597 11 0.0014 11 0.0014 + 12 0.0124 12 0.0124 + 10 1.945353 1 0.7700 1 0.0638 2 0.0638 2 0.7700 3 0.0017 4 0.7700 + 4 0.0638 5 0.0124 5 0.0124 6 0.0014 6 0.0014 7 0.0124 + 7 0.0124 8 0.0014 8 0.0014 9 1.3597 11 0.0124 11 0.0124 + 12 0.0014 12 0.0014 + 11 1.945353 1 0.0638 1 0.7700 2 0.0638 2 0.7700 3 0.7700 3 0.0638 + 4 0.0017 5 0.0014 5 0.0014 6 0.0124 6 0.0124 7 0.0014 + 7 0.0014 8 0.0124 8 0.0124 9 0.0014 9 0.0014 10 0.0124 + 10 0.0124 12 1.3597 + 12 1.945353 1 0.7700 1 0.0638 2 0.7700 2 0.0638 3 0.0638 3 0.7700 + 4 0.0017 5 0.0124 5 0.0124 6 0.0014 6 0.0014 7 0.0124 + 7 0.0124 8 0.0014 8 0.0014 9 0.0124 9 0.0124 10 0.0014 + 10 0.0014 11 1.3597 + + ReaxFF: Bond Order sigma prime: + + 1 5 0.0017 6 0.0017 7 0.0638 7 0.7700 8 0.7700 8 0.0638 + 9 0.0638 9 0.7700 10 0.7700 10 0.0638 11 0.0638 11 0.7700 + 12 0.7700 12 0.0638 + 2 5 0.7700 5 0.0638 6 0.0638 6 0.7700 7 0.0017 8 0.0017 + 9 0.7700 9 0.0638 10 0.0638 10 0.7700 11 0.0638 11 0.7700 + 12 0.7700 12 0.0638 + 3 5 0.7700 5 0.0638 6 0.0638 6 0.7700 7 0.0638 7 0.7700 + 8 0.7700 8 0.0638 9 0.0017 10 0.0017 11 0.7700 11 0.0638 + 12 0.0638 12 0.7700 + 4 5 0.7700 5 0.0638 6 0.0638 6 0.7700 7 0.7700 7 0.0638 + 8 0.0638 8 0.7700 9 0.0638 9 0.7700 10 0.7700 10 0.0638 + 11 0.0017 12 0.0017 + 5 1 0.0017 2 0.7700 2 0.0638 3 0.7700 3 0.0638 4 0.7700 + 4 0.0638 6 0.8483 7 0.0014 7 0.0014 8 0.0124 8 0.0124 + 9 0.0014 9 0.0014 10 0.0124 10 0.0124 11 0.0014 11 0.0014 + 12 0.0124 12 0.0124 + 6 1 0.0017 2 0.0638 2 0.7700 3 0.0638 3 0.7700 4 0.0638 + 4 0.7700 5 0.8483 7 0.0124 7 0.0124 8 0.0014 8 0.0014 + 9 0.0124 9 0.0124 10 0.0014 10 0.0014 11 0.0124 11 0.0124 + 12 0.0014 12 0.0014 + 7 1 0.0638 1 0.7700 2 0.0017 3 0.0638 3 0.7700 4 0.7700 + 4 0.0638 5 0.0014 5 0.0014 6 0.0124 6 0.0124 8 0.8483 + 9 0.0014 9 0.0014 10 0.0124 10 0.0124 11 0.0014 11 0.0014 + 12 0.0124 12 0.0124 + 8 1 0.7700 1 0.0638 2 0.0017 3 0.7700 3 0.0638 4 0.0638 + 4 0.7700 5 0.0124 5 0.0124 6 0.0014 6 0.0014 7 0.8483 + 9 0.0124 9 0.0124 10 0.0014 10 0.0014 11 0.0124 11 0.0124 + 12 0.0014 12 0.0014 + 9 1 0.0638 1 0.7700 2 0.7700 2 0.0638 3 0.0017 4 0.0638 + 4 0.7700 5 0.0014 5 0.0014 6 0.0124 6 0.0124 7 0.0014 + 7 0.0014 8 0.0124 8 0.0124 10 0.8483 11 0.0014 11 0.0014 + 12 0.0124 12 0.0124 + 10 1 0.7700 1 0.0638 2 0.0638 2 0.7700 3 0.0017 4 0.7700 + 4 0.0638 5 0.0124 5 0.0124 6 0.0014 6 0.0014 7 0.0124 + 7 0.0124 8 0.0014 8 0.0014 9 0.8483 11 0.0124 11 0.0124 + 12 0.0014 12 0.0014 + 11 1 0.0638 1 0.7700 2 0.0638 2 0.7700 3 0.7700 3 0.0638 + 4 0.0017 5 0.0014 5 0.0014 6 0.0124 6 0.0124 7 0.0014 + 7 0.0014 8 0.0124 8 0.0124 9 0.0014 9 0.0014 10 0.0124 + 10 0.0124 12 0.8483 + 12 1 0.7700 1 0.0638 2 0.7700 2 0.0638 3 0.0638 3 0.7700 + 4 0.0017 5 0.0124 5 0.0124 6 0.0014 6 0.0014 7 0.0124 + 7 0.0124 8 0.0014 8 0.0014 9 0.0124 9 0.0124 10 0.0014 + 10 0.0014 11 0.8483 + + ReaxFF: Bond Order pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5114 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5114 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5114 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5114 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5114 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5114 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5114 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5114 + + ReaxFF: Bond Order pi-pi prime: + + 1 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.006107 5 0.0017 6 0.0017 7 0.0638 7 0.7700 8 0.7700 8 0.0638 + 9 0.0638 9 0.7700 10 0.7700 10 0.0638 11 0.0638 11 0.7700 + 12 0.7700 12 0.0638 + 2 2.006107 5 0.7700 5 0.0638 6 0.0638 6 0.7700 7 0.0017 8 0.0017 + 9 0.7700 9 0.0638 10 0.0638 10 0.7700 11 0.0638 11 0.7700 + 12 0.7700 12 0.0638 + 3 2.006107 5 0.7700 5 0.0638 6 0.0638 6 0.7700 7 0.0638 7 0.7700 + 8 0.7700 8 0.0638 9 0.0017 10 0.0017 11 0.7700 11 0.0638 + 12 0.0638 12 0.7700 + 4 2.006107 5 0.7700 5 0.0638 6 0.0638 6 0.7700 7 0.7700 7 0.0638 + 8 0.0638 8 0.7700 9 0.0638 9 0.7700 10 0.7700 10 0.0638 + 11 0.0017 12 0.0017 + 5 1.234192 1 0.0017 2 0.7700 2 0.0638 3 0.7700 3 0.0638 4 0.7700 + 4 0.0638 6 0.6893 7 0.0007 7 0.0007 8 0.0063 8 0.0063 + 9 0.0007 9 0.0007 10 0.0063 10 0.0063 11 0.0007 11 0.0007 + 12 0.0063 12 0.0063 + 6 1.234192 1 0.0017 2 0.0638 2 0.7700 3 0.0638 3 0.7700 4 0.0638 + 4 0.7700 5 0.6893 7 0.0063 7 0.0063 8 0.0007 8 0.0007 + 9 0.0063 9 0.0063 10 0.0007 10 0.0007 11 0.0063 11 0.0063 + 12 0.0007 12 0.0007 + 7 1.234192 1 0.0638 1 0.7700 2 0.0017 3 0.0638 3 0.7700 4 0.7700 + 4 0.0638 5 0.0007 5 0.0007 6 0.0063 6 0.0063 8 0.6893 + 9 0.0007 9 0.0007 10 0.0063 10 0.0063 11 0.0007 11 0.0007 + 12 0.0063 12 0.0063 + 8 1.234192 1 0.7700 1 0.0638 2 0.0017 3 0.7700 3 0.0638 4 0.0638 + 4 0.7700 5 0.0063 5 0.0063 6 0.0007 6 0.0007 7 0.6893 + 9 0.0063 9 0.0063 10 0.0007 10 0.0007 11 0.0063 11 0.0063 + 12 0.0007 12 0.0007 + 9 1.234192 1 0.0638 1 0.7700 2 0.7700 2 0.0638 3 0.0017 4 0.0638 + 4 0.7700 5 0.0007 5 0.0007 6 0.0063 6 0.0063 7 0.0007 + 7 0.0007 8 0.0063 8 0.0063 10 0.6893 11 0.0007 11 0.0007 + 12 0.0063 12 0.0063 + 10 1.234192 1 0.7700 1 0.0638 2 0.0638 2 0.7700 3 0.0017 4 0.7700 + 4 0.0638 5 0.0063 5 0.0063 6 0.0007 6 0.0007 7 0.0063 + 7 0.0063 8 0.0007 8 0.0007 9 0.6893 11 0.0063 11 0.0063 + 12 0.0007 12 0.0007 + 11 1.234192 1 0.0638 1 0.7700 2 0.0638 2 0.7700 3 0.7700 3 0.0638 + 4 0.0017 5 0.0007 5 0.0007 6 0.0063 6 0.0063 7 0.0007 + 7 0.0007 8 0.0063 8 0.0063 9 0.0007 9 0.0007 10 0.0063 + 10 0.0063 12 0.6893 + 12 1.234192 1 0.7700 1 0.0638 2 0.7700 2 0.0638 3 0.0638 3 0.7700 + 4 0.0017 5 0.0063 5 0.0063 6 0.0007 6 0.0007 7 0.0063 + 7 0.0063 8 0.0007 8 0.0007 9 0.0063 9 0.0063 10 0.0007 + 10 0.0007 11 0.6893 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999906 + 6 0.999906 + 7 0.999906 + 8 0.999906 + 9 0.999906 + 10 0.999906 + 11 0.999906 + 12 0.999906 + + + ReaxFF : Energy contributions: + + E(bond) = -71.50552832 eV = -1648.9460852 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21388216 eV = 27.9926082 kcal + E(over) = 9.91678826 eV = 228.6851040 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 12.01395696 eV = 277.0466531 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.04190578 eV = 0.9663640 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 4.59064244 eV = 105.8620509 kcal + E(coulomb) = -2.83166273 eV = -65.2992752 kcal + E(self) = -0.43787017 eV = -10.0974612 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.414563 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0063 6 0.0063 7 0.0971 7 0.8032 8 0.8032 8 0.0971 + 9 0.0971 9 0.8032 10 0.8032 10 0.0971 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 2 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0063 8 0.0063 + 9 0.8032 9 0.0971 10 0.0971 10 0.8032 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 3 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0971 7 0.8032 + 8 0.8032 8 0.0971 9 0.0063 10 0.0063 11 0.8032 11 0.0971 + 12 0.0971 12 0.8032 + 4 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.8032 7 0.0971 + 8 0.0971 8 0.8032 9 0.0971 9 0.8032 10 0.8032 10 0.0971 + 11 0.0063 12 0.0063 + 5 2.327115 1 0.0063 2 0.8032 2 0.0971 3 0.8032 3 0.0971 4 0.8032 + 4 0.0971 6 1.4360 7 0.0051 7 0.0051 8 0.0255 8 0.0255 + 9 0.0051 9 0.0051 10 0.0255 10 0.0255 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 6 2.327115 1 0.0063 2 0.0971 2 0.8032 3 0.0971 3 0.8032 4 0.0971 + 4 0.8032 5 1.4360 7 0.0255 7 0.0255 8 0.0051 8 0.0051 + 9 0.0255 9 0.0255 10 0.0051 10 0.0051 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 7 2.327115 1 0.0971 1 0.8032 2 0.0063 3 0.0971 3 0.8032 4 0.8032 + 4 0.0971 5 0.0051 5 0.0051 6 0.0255 6 0.0255 8 1.4360 + 9 0.0051 9 0.0051 10 0.0255 10 0.0255 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 8 2.327115 1 0.8032 1 0.0971 2 0.0063 3 0.8032 3 0.0971 4 0.0971 + 4 0.8032 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 1.4360 + 9 0.0255 9 0.0255 10 0.0051 10 0.0051 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 9 2.327115 1 0.0971 1 0.8032 2 0.8032 2 0.0971 3 0.0063 4 0.0971 + 4 0.8032 5 0.0051 5 0.0051 6 0.0255 6 0.0255 7 0.0051 + 7 0.0051 8 0.0255 8 0.0255 10 1.4360 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 10 2.327115 1 0.8032 1 0.0971 2 0.0971 2 0.8032 3 0.0063 4 0.8032 + 4 0.0971 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 0.0255 + 7 0.0255 8 0.0051 8 0.0051 9 1.4360 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 11 2.327115 1 0.0971 1 0.8032 2 0.0971 2 0.8032 3 0.8032 3 0.0971 + 4 0.0063 5 0.0051 5 0.0051 6 0.0255 6 0.0255 7 0.0051 + 7 0.0051 8 0.0255 8 0.0255 9 0.0051 9 0.0051 10 0.0255 + 10 0.0255 12 1.4360 + 12 2.327115 1 0.8032 1 0.0971 2 0.8032 2 0.0971 3 0.0971 3 0.8032 + 4 0.0063 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 0.0255 + 7 0.0255 8 0.0051 8 0.0051 9 0.0255 9 0.0255 10 0.0051 + 10 0.0051 11 1.4360 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0063 6 0.0063 7 0.0971 7 0.8032 8 0.8032 8 0.0971 + 9 0.0971 9 0.8032 10 0.8032 10 0.0971 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0063 8 0.0063 + 9 0.8032 9 0.0971 10 0.0971 10 0.8032 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0971 7 0.8032 + 8 0.8032 8 0.0971 9 0.0063 10 0.0063 11 0.8032 11 0.0971 + 12 0.0971 12 0.8032 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.8032 7 0.0971 + 8 0.0971 8 0.8032 9 0.0971 9 0.8032 10 0.8032 10 0.0971 + 11 0.0063 12 0.0063 + 5 1 0.0063 2 0.8032 2 0.0971 3 0.8032 3 0.0971 4 0.8032 + 4 0.0971 6 0.8657 7 0.0051 7 0.0051 8 0.0255 8 0.0255 + 9 0.0051 9 0.0051 10 0.0255 10 0.0255 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 6 1 0.0063 2 0.0971 2 0.8032 3 0.0971 3 0.8032 4 0.0971 + 4 0.8032 5 0.8657 7 0.0255 7 0.0255 8 0.0051 8 0.0051 + 9 0.0255 9 0.0255 10 0.0051 10 0.0051 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 7 1 0.0971 1 0.8032 2 0.0063 3 0.0971 3 0.8032 4 0.8032 + 4 0.0971 5 0.0051 5 0.0051 6 0.0255 6 0.0255 8 0.8657 + 9 0.0051 9 0.0051 10 0.0255 10 0.0255 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 8 1 0.8032 1 0.0971 2 0.0063 3 0.8032 3 0.0971 4 0.0971 + 4 0.8032 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 0.8657 + 9 0.0255 9 0.0255 10 0.0051 10 0.0051 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 9 1 0.0971 1 0.8032 2 0.8032 2 0.0971 3 0.0063 4 0.0971 + 4 0.8032 5 0.0051 5 0.0051 6 0.0255 6 0.0255 7 0.0051 + 7 0.0051 8 0.0255 8 0.0255 10 0.8657 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 10 1 0.8032 1 0.0971 2 0.0971 2 0.8032 3 0.0063 4 0.8032 + 4 0.0971 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 0.0255 + 7 0.0255 8 0.0051 8 0.0051 9 0.8657 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 11 1 0.0971 1 0.8032 2 0.0971 2 0.8032 3 0.8032 3 0.0971 + 4 0.0063 5 0.0051 5 0.0051 6 0.0255 6 0.0255 7 0.0051 + 7 0.0051 8 0.0255 8 0.0255 9 0.0051 9 0.0051 10 0.0255 + 10 0.0255 12 0.8657 + 12 1 0.8032 1 0.0971 2 0.8032 2 0.0971 3 0.0971 3 0.8032 + 4 0.0063 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 0.0255 + 7 0.0255 8 0.0051 8 0.0051 9 0.0255 9 0.0255 10 0.0051 + 10 0.0051 11 0.8657 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5703 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5703 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5703 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5703 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5703 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5703 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5703 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5703 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.414563 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0063 6 0.0063 7 0.0971 7 0.8032 8 0.8032 8 0.0971 + 9 0.0971 9 0.8032 10 0.8032 10 0.0971 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 2 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0063 8 0.0063 + 9 0.8032 9 0.0971 10 0.0971 10 0.8032 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 3 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0971 7 0.8032 + 8 0.8032 8 0.0971 9 0.0063 10 0.0063 11 0.8032 11 0.0971 + 12 0.0971 12 0.8032 + 4 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.8032 7 0.0971 + 8 0.0971 8 0.8032 9 0.0971 9 0.8032 10 0.8032 10 0.0971 + 11 0.0063 12 0.0063 + 5 1.455964 1 0.0063 2 0.8032 2 0.0971 3 0.8032 3 0.0971 4 0.8032 + 4 0.0971 6 0.6637 7 0.0024 7 0.0024 8 0.0118 8 0.0118 + 9 0.0024 9 0.0024 10 0.0118 10 0.0118 11 0.0024 11 0.0024 + 12 0.0118 12 0.0118 + 6 1.455964 1 0.0063 2 0.0971 2 0.8032 3 0.0971 3 0.8032 4 0.0971 + 4 0.8032 5 0.6637 7 0.0118 7 0.0118 8 0.0024 8 0.0024 + 9 0.0118 9 0.0118 10 0.0024 10 0.0024 11 0.0118 11 0.0118 + 12 0.0024 12 0.0024 + 7 1.455964 1 0.0971 1 0.8032 2 0.0063 3 0.0971 3 0.8032 4 0.8032 + 4 0.0971 5 0.0024 5 0.0024 6 0.0118 6 0.0118 8 0.6637 + 9 0.0024 9 0.0024 10 0.0118 10 0.0118 11 0.0024 11 0.0024 + 12 0.0118 12 0.0118 + 8 1.455964 1 0.8032 1 0.0971 2 0.0063 3 0.8032 3 0.0971 4 0.0971 + 4 0.8032 5 0.0118 5 0.0118 6 0.0024 6 0.0024 7 0.6637 + 9 0.0118 9 0.0118 10 0.0024 10 0.0024 11 0.0118 11 0.0118 + 12 0.0024 12 0.0024 + 9 1.455964 1 0.0971 1 0.8032 2 0.8032 2 0.0971 3 0.0063 4 0.0971 + 4 0.8032 5 0.0024 5 0.0024 6 0.0118 6 0.0118 7 0.0024 + 7 0.0024 8 0.0118 8 0.0118 10 0.6637 11 0.0024 11 0.0024 + 12 0.0118 12 0.0118 + 10 1.455964 1 0.8032 1 0.0971 2 0.0971 2 0.8032 3 0.0063 4 0.8032 + 4 0.0971 5 0.0118 5 0.0118 6 0.0024 6 0.0024 7 0.0118 + 7 0.0118 8 0.0024 8 0.0024 9 0.6637 11 0.0118 11 0.0118 + 12 0.0024 12 0.0024 + 11 1.455964 1 0.0971 1 0.8032 2 0.0971 2 0.8032 3 0.8032 3 0.0971 + 4 0.0063 5 0.0024 5 0.0024 6 0.0118 6 0.0118 7 0.0024 + 7 0.0024 8 0.0118 8 0.0118 9 0.0024 9 0.0024 10 0.0118 + 10 0.0118 12 0.6637 + 12 1.455964 1 0.8032 1 0.0971 2 0.8032 2 0.0971 3 0.0971 3 0.8032 + 4 0.0063 5 0.0118 5 0.0118 6 0.0024 6 0.0024 7 0.0118 + 7 0.0118 8 0.0024 8 0.0024 9 0.0118 9 0.0118 10 0.0024 + 10 0.0024 11 0.6637 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999998 + 6 0.999998 + 7 0.999998 + 8 0.999998 + 9 0.999998 + 10 0.999998 + 11 0.999998 + 12 0.999998 + + + ReaxFF : Energy contributions: + + E(bond) = -76.58434681 eV = -1766.0656712 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399294 eV = 27.9951628 kcal + E(over) = 11.83221422 eV = 272.8555927 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.50045800 eV = 311.3259616 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.13239092 eV = 3.0529875 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.84567971 eV = 134.8037124 kcal + E(coulomb) = -2.92124497 eV = -67.3650774 kcal + E(self) = -0.38085454 eV = -8.7826581 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.589410 2 0.0006 2 0.0006 2 0.0006 2 0.0006 3 0.0006 3 0.0006 + 3 0.0006 3 0.0006 4 0.0006 4 0.0006 4 0.0006 4 0.0006 + 5 0.0091 6 0.0091 7 0.1123 7 0.8149 8 0.8149 8 0.1123 + 9 0.1123 9 0.8149 10 0.8149 10 0.1123 11 0.1123 11 0.8149 + 12 0.8149 12 0.1123 + 2 2.589410 1 0.0006 1 0.0006 1 0.0006 1 0.0006 3 0.0006 3 0.0006 + 3 0.0006 3 0.0006 4 0.0006 4 0.0006 4 0.0006 4 0.0006 + 5 0.8149 5 0.1123 6 0.1123 6 0.8149 7 0.0091 8 0.0091 + 9 0.8149 9 0.1123 10 0.1123 10 0.8149 11 0.1123 11 0.8149 + 12 0.8149 12 0.1123 + 3 2.589410 1 0.0006 1 0.0006 1 0.0006 1 0.0006 2 0.0006 2 0.0006 + 2 0.0006 2 0.0006 4 0.0006 4 0.0006 4 0.0006 4 0.0006 + 5 0.8149 5 0.1123 6 0.1123 6 0.8149 7 0.1123 7 0.8149 + 8 0.8149 8 0.1123 9 0.0091 10 0.0091 11 0.8149 11 0.1123 + 12 0.1123 12 0.8149 + 4 2.589410 1 0.0006 1 0.0006 1 0.0006 1 0.0006 2 0.0006 2 0.0006 + 2 0.0006 2 0.0006 3 0.0006 3 0.0006 3 0.0006 3 0.0006 + 5 0.8149 5 0.1123 6 0.1123 6 0.8149 7 0.8149 7 0.1123 + 8 0.1123 8 0.8149 9 0.1123 9 0.8149 10 0.8149 10 0.1123 + 11 0.0091 12 0.0091 + 5 2.495151 1 0.0091 2 0.8149 2 0.1123 3 0.8149 3 0.1123 4 0.8149 + 4 0.1123 6 1.4642 7 0.0075 7 0.0075 8 0.0326 8 0.0326 + 9 0.0075 9 0.0075 10 0.0326 10 0.0326 11 0.0075 11 0.0075 + 12 0.0326 12 0.0326 + 6 2.495151 1 0.0091 2 0.1123 2 0.8149 3 0.1123 3 0.8149 4 0.1123 + 4 0.8149 5 1.4642 7 0.0326 7 0.0326 8 0.0075 8 0.0075 + 9 0.0326 9 0.0326 10 0.0075 10 0.0075 11 0.0326 11 0.0326 + 12 0.0075 12 0.0075 + 7 2.495151 1 0.1123 1 0.8149 2 0.0091 3 0.1123 3 0.8149 4 0.8149 + 4 0.1123 5 0.0075 5 0.0075 6 0.0326 6 0.0326 8 1.4642 + 9 0.0075 9 0.0075 10 0.0326 10 0.0326 11 0.0075 11 0.0075 + 12 0.0326 12 0.0326 + 8 2.495151 1 0.8149 1 0.1123 2 0.0091 3 0.8149 3 0.1123 4 0.1123 + 4 0.8149 5 0.0326 5 0.0326 6 0.0075 6 0.0075 7 1.4642 + 9 0.0326 9 0.0326 10 0.0075 10 0.0075 11 0.0326 11 0.0326 + 12 0.0075 12 0.0075 + 9 2.495151 1 0.1123 1 0.8149 2 0.8149 2 0.1123 3 0.0091 4 0.1123 + 4 0.8149 5 0.0075 5 0.0075 6 0.0326 6 0.0326 7 0.0075 + 7 0.0075 8 0.0326 8 0.0326 10 1.4642 11 0.0075 11 0.0075 + 12 0.0326 12 0.0326 + 10 2.495151 1 0.8149 1 0.1123 2 0.1123 2 0.8149 3 0.0091 4 0.8149 + 4 0.1123 5 0.0326 5 0.0326 6 0.0075 6 0.0075 7 0.0326 + 7 0.0326 8 0.0075 8 0.0075 9 1.4642 11 0.0326 11 0.0326 + 12 0.0075 12 0.0075 + 11 2.495151 1 0.1123 1 0.8149 2 0.1123 2 0.8149 3 0.8149 3 0.1123 + 4 0.0091 5 0.0075 5 0.0075 6 0.0326 6 0.0326 7 0.0075 + 7 0.0075 8 0.0326 8 0.0326 9 0.0075 9 0.0075 10 0.0326 + 10 0.0326 12 1.4642 + 12 2.495151 1 0.8149 1 0.1123 2 0.8149 2 0.1123 3 0.1123 3 0.8149 + 4 0.0091 5 0.0326 5 0.0326 6 0.0075 6 0.0075 7 0.0326 + 7 0.0326 8 0.0075 8 0.0075 9 0.0326 9 0.0326 10 0.0075 + 10 0.0075 11 1.4642 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0006 2 0.0006 2 0.0006 2 0.0006 3 0.0006 3 0.0006 + 3 0.0006 3 0.0006 4 0.0006 4 0.0006 4 0.0006 4 0.0006 + 5 0.0091 6 0.0091 7 0.1123 7 0.8149 8 0.8149 8 0.1123 + 9 0.1123 9 0.8149 10 0.8149 10 0.1123 11 0.1123 11 0.8149 + 12 0.8149 12 0.1123 + 2 1 0.0006 1 0.0006 1 0.0006 1 0.0006 3 0.0006 3 0.0006 + 3 0.0006 3 0.0006 4 0.0006 4 0.0006 4 0.0006 4 0.0006 + 5 0.8149 5 0.1123 6 0.1123 6 0.8149 7 0.0091 8 0.0091 + 9 0.8149 9 0.1123 10 0.1123 10 0.8149 11 0.1123 11 0.8149 + 12 0.8149 12 0.1123 + 3 1 0.0006 1 0.0006 1 0.0006 1 0.0006 2 0.0006 2 0.0006 + 2 0.0006 2 0.0006 4 0.0006 4 0.0006 4 0.0006 4 0.0006 + 5 0.8149 5 0.1123 6 0.1123 6 0.8149 7 0.1123 7 0.8149 + 8 0.8149 8 0.1123 9 0.0091 10 0.0091 11 0.8149 11 0.1123 + 12 0.1123 12 0.8149 + 4 1 0.0006 1 0.0006 1 0.0006 1 0.0006 2 0.0006 2 0.0006 + 2 0.0006 2 0.0006 3 0.0006 3 0.0006 3 0.0006 3 0.0006 + 5 0.8149 5 0.1123 6 0.1123 6 0.8149 7 0.8149 7 0.1123 + 8 0.1123 8 0.8149 9 0.1123 9 0.8149 10 0.8149 10 0.1123 + 11 0.0091 12 0.0091 + 5 1 0.0091 2 0.8149 2 0.1123 3 0.8149 3 0.1123 4 0.8149 + 4 0.1123 6 0.8720 7 0.0075 7 0.0075 8 0.0326 8 0.0326 + 9 0.0075 9 0.0075 10 0.0326 10 0.0326 11 0.0075 11 0.0075 + 12 0.0326 12 0.0326 + 6 1 0.0091 2 0.1123 2 0.8149 3 0.1123 3 0.8149 4 0.1123 + 4 0.8149 5 0.8720 7 0.0326 7 0.0326 8 0.0075 8 0.0075 + 9 0.0326 9 0.0326 10 0.0075 10 0.0075 11 0.0326 11 0.0326 + 12 0.0075 12 0.0075 + 7 1 0.1123 1 0.8149 2 0.0091 3 0.1123 3 0.8149 4 0.8149 + 4 0.1123 5 0.0075 5 0.0075 6 0.0326 6 0.0326 8 0.8720 + 9 0.0075 9 0.0075 10 0.0326 10 0.0326 11 0.0075 11 0.0075 + 12 0.0326 12 0.0326 + 8 1 0.8149 1 0.1123 2 0.0091 3 0.8149 3 0.1123 4 0.1123 + 4 0.8149 5 0.0326 5 0.0326 6 0.0075 6 0.0075 7 0.8720 + 9 0.0326 9 0.0326 10 0.0075 10 0.0075 11 0.0326 11 0.0326 + 12 0.0075 12 0.0075 + 9 1 0.1123 1 0.8149 2 0.8149 2 0.1123 3 0.0091 4 0.1123 + 4 0.8149 5 0.0075 5 0.0075 6 0.0326 6 0.0326 7 0.0075 + 7 0.0075 8 0.0326 8 0.0326 10 0.8720 11 0.0075 11 0.0075 + 12 0.0326 12 0.0326 + 10 1 0.8149 1 0.1123 2 0.1123 2 0.8149 3 0.0091 4 0.8149 + 4 0.1123 5 0.0326 5 0.0326 6 0.0075 6 0.0075 7 0.0326 + 7 0.0326 8 0.0075 8 0.0075 9 0.8720 11 0.0326 11 0.0326 + 12 0.0075 12 0.0075 + 11 1 0.1123 1 0.8149 2 0.1123 2 0.8149 3 0.8149 3 0.1123 + 4 0.0091 5 0.0075 5 0.0075 6 0.0326 6 0.0326 7 0.0075 + 7 0.0075 8 0.0326 8 0.0326 9 0.0075 9 0.0075 10 0.0326 + 10 0.0326 12 0.8720 + 12 1 0.8149 1 0.1123 2 0.8149 2 0.1123 3 0.1123 3 0.8149 + 4 0.0091 5 0.0326 5 0.0326 6 0.0075 6 0.0075 7 0.0326 + 7 0.0326 8 0.0075 8 0.0075 9 0.0326 9 0.0326 10 0.0075 + 10 0.0075 11 0.8720 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5922 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5922 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5922 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5922 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5922 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5922 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5922 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5922 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.589410 2 0.0006 2 0.0006 2 0.0006 2 0.0006 3 0.0006 3 0.0006 + 3 0.0006 3 0.0006 4 0.0006 4 0.0006 4 0.0006 4 0.0006 + 5 0.0091 6 0.0091 7 0.1123 7 0.8149 8 0.8149 8 0.1123 + 9 0.1123 9 0.8149 10 0.8149 10 0.1123 11 0.1123 11 0.8149 + 12 0.8149 12 0.1123 + 2 2.589410 1 0.0006 1 0.0006 1 0.0006 1 0.0006 3 0.0006 3 0.0006 + 3 0.0006 3 0.0006 4 0.0006 4 0.0006 4 0.0006 4 0.0006 + 5 0.8149 5 0.1123 6 0.1123 6 0.8149 7 0.0091 8 0.0091 + 9 0.8149 9 0.1123 10 0.1123 10 0.8149 11 0.1123 11 0.8149 + 12 0.8149 12 0.1123 + 3 2.589410 1 0.0006 1 0.0006 1 0.0006 1 0.0006 2 0.0006 2 0.0006 + 2 0.0006 2 0.0006 4 0.0006 4 0.0006 4 0.0006 4 0.0006 + 5 0.8149 5 0.1123 6 0.1123 6 0.8149 7 0.1123 7 0.8149 + 8 0.8149 8 0.1123 9 0.0091 10 0.0091 11 0.8149 11 0.1123 + 12 0.1123 12 0.8149 + 4 2.589410 1 0.0006 1 0.0006 1 0.0006 1 0.0006 2 0.0006 2 0.0006 + 2 0.0006 2 0.0006 3 0.0006 3 0.0006 3 0.0006 3 0.0006 + 5 0.8149 5 0.1123 6 0.1123 6 0.8149 7 0.8149 7 0.1123 + 8 0.1123 8 0.8149 9 0.1123 9 0.8149 10 0.8149 10 0.1123 + 11 0.0091 12 0.0091 + 5 1.549153 1 0.0091 2 0.8149 2 0.1123 3 0.8149 3 0.1123 4 0.8149 + 4 0.1123 6 0.6514 7 0.0033 7 0.0033 8 0.0145 8 0.0145 + 9 0.0033 9 0.0033 10 0.0145 10 0.0145 11 0.0033 11 0.0033 + 12 0.0145 12 0.0145 + 6 1.549153 1 0.0091 2 0.1123 2 0.8149 3 0.1123 3 0.8149 4 0.1123 + 4 0.8149 5 0.6514 7 0.0145 7 0.0145 8 0.0033 8 0.0033 + 9 0.0145 9 0.0145 10 0.0033 10 0.0033 11 0.0145 11 0.0145 + 12 0.0033 12 0.0033 + 7 1.549153 1 0.1123 1 0.8149 2 0.0091 3 0.1123 3 0.8149 4 0.8149 + 4 0.1123 5 0.0033 5 0.0033 6 0.0145 6 0.0145 8 0.6514 + 9 0.0033 9 0.0033 10 0.0145 10 0.0145 11 0.0033 11 0.0033 + 12 0.0145 12 0.0145 + 8 1.549153 1 0.8149 1 0.1123 2 0.0091 3 0.8149 3 0.1123 4 0.1123 + 4 0.8149 5 0.0145 5 0.0145 6 0.0033 6 0.0033 7 0.6514 + 9 0.0145 9 0.0145 10 0.0033 10 0.0033 11 0.0145 11 0.0145 + 12 0.0033 12 0.0033 + 9 1.549153 1 0.1123 1 0.8149 2 0.8149 2 0.1123 3 0.0091 4 0.1123 + 4 0.8149 5 0.0033 5 0.0033 6 0.0145 6 0.0145 7 0.0033 + 7 0.0033 8 0.0145 8 0.0145 10 0.6514 11 0.0033 11 0.0033 + 12 0.0145 12 0.0145 + 10 1.549153 1 0.8149 1 0.1123 2 0.1123 2 0.8149 3 0.0091 4 0.8149 + 4 0.1123 5 0.0145 5 0.0145 6 0.0033 6 0.0033 7 0.0145 + 7 0.0145 8 0.0033 8 0.0033 9 0.6514 11 0.0145 11 0.0145 + 12 0.0033 12 0.0033 + 11 1.549153 1 0.1123 1 0.8149 2 0.1123 2 0.8149 3 0.8149 3 0.1123 + 4 0.0091 5 0.0033 5 0.0033 6 0.0145 6 0.0145 7 0.0033 + 7 0.0033 8 0.0145 8 0.0145 9 0.0033 9 0.0033 10 0.0145 + 10 0.0145 12 0.6514 + 12 1.549153 1 0.8149 1 0.1123 2 0.8149 2 0.1123 3 0.1123 3 0.8149 + 4 0.0091 5 0.0145 5 0.0145 6 0.0033 6 0.0033 7 0.0145 + 7 0.0145 8 0.0033 8 0.0033 9 0.0145 9 0.0145 10 0.0033 + 10 0.0033 11 0.6514 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 1.000000 + 6 1.000000 + 7 1.000000 + 8 1.000000 + 9 1.000000 + 10 1.000000 + 11 1.000000 + 12 1.000000 + + + ReaxFF : Energy contributions: + + E(bond) = -78.70070093 eV = -1814.8696438 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399540 eV = 27.9952195 kcal + E(over) = 12.64274100 eV = 291.5466647 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 14.19689525 eV = 327.3860831 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19997736 eV = 4.6115580 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 6.41310581 eV = 147.8887852 kcal + E(coulomb) = -2.95620930 eV = -68.1713689 kcal + E(self) = -0.35848311 eV = -8.2667638 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.414563 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0063 6 0.0063 7 0.0971 7 0.8032 8 0.8032 8 0.0971 + 9 0.0971 9 0.8032 10 0.8032 10 0.0971 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 2 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0063 8 0.0063 + 9 0.8032 9 0.0971 10 0.0971 10 0.8032 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 3 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0971 7 0.8032 + 8 0.8032 8 0.0971 9 0.0063 10 0.0063 11 0.8032 11 0.0971 + 12 0.0971 12 0.8032 + 4 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.8032 7 0.0971 + 8 0.0971 8 0.8032 9 0.0971 9 0.8032 10 0.8032 10 0.0971 + 11 0.0063 12 0.0063 + 5 2.327115 1 0.0063 2 0.8032 2 0.0971 3 0.8032 3 0.0971 4 0.8032 + 4 0.0971 6 1.4360 7 0.0051 7 0.0051 8 0.0255 8 0.0255 + 9 0.0051 9 0.0051 10 0.0255 10 0.0255 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 6 2.327115 1 0.0063 2 0.0971 2 0.8032 3 0.0971 3 0.8032 4 0.0971 + 4 0.8032 5 1.4360 7 0.0255 7 0.0255 8 0.0051 8 0.0051 + 9 0.0255 9 0.0255 10 0.0051 10 0.0051 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 7 2.327115 1 0.0971 1 0.8032 2 0.0063 3 0.0971 3 0.8032 4 0.8032 + 4 0.0971 5 0.0051 5 0.0051 6 0.0255 6 0.0255 8 1.4360 + 9 0.0051 9 0.0051 10 0.0255 10 0.0255 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 8 2.327115 1 0.8032 1 0.0971 2 0.0063 3 0.8032 3 0.0971 4 0.0971 + 4 0.8032 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 1.4360 + 9 0.0255 9 0.0255 10 0.0051 10 0.0051 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 9 2.327115 1 0.0971 1 0.8032 2 0.8032 2 0.0971 3 0.0063 4 0.0971 + 4 0.8032 5 0.0051 5 0.0051 6 0.0255 6 0.0255 7 0.0051 + 7 0.0051 8 0.0255 8 0.0255 10 1.4360 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 10 2.327115 1 0.8032 1 0.0971 2 0.0971 2 0.8032 3 0.0063 4 0.8032 + 4 0.0971 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 0.0255 + 7 0.0255 8 0.0051 8 0.0051 9 1.4360 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 11 2.327115 1 0.0971 1 0.8032 2 0.0971 2 0.8032 3 0.8032 3 0.0971 + 4 0.0063 5 0.0051 5 0.0051 6 0.0255 6 0.0255 7 0.0051 + 7 0.0051 8 0.0255 8 0.0255 9 0.0051 9 0.0051 10 0.0255 + 10 0.0255 12 1.4360 + 12 2.327115 1 0.8032 1 0.0971 2 0.8032 2 0.0971 3 0.0971 3 0.8032 + 4 0.0063 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 0.0255 + 7 0.0255 8 0.0051 8 0.0051 9 0.0255 9 0.0255 10 0.0051 + 10 0.0051 11 1.4360 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0063 6 0.0063 7 0.0971 7 0.8032 8 0.8032 8 0.0971 + 9 0.0971 9 0.8032 10 0.8032 10 0.0971 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0063 8 0.0063 + 9 0.8032 9 0.0971 10 0.0971 10 0.8032 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0971 7 0.8032 + 8 0.8032 8 0.0971 9 0.0063 10 0.0063 11 0.8032 11 0.0971 + 12 0.0971 12 0.8032 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.8032 7 0.0971 + 8 0.0971 8 0.8032 9 0.0971 9 0.8032 10 0.8032 10 0.0971 + 11 0.0063 12 0.0063 + 5 1 0.0063 2 0.8032 2 0.0971 3 0.8032 3 0.0971 4 0.8032 + 4 0.0971 6 0.8657 7 0.0051 7 0.0051 8 0.0255 8 0.0255 + 9 0.0051 9 0.0051 10 0.0255 10 0.0255 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 6 1 0.0063 2 0.0971 2 0.8032 3 0.0971 3 0.8032 4 0.0971 + 4 0.8032 5 0.8657 7 0.0255 7 0.0255 8 0.0051 8 0.0051 + 9 0.0255 9 0.0255 10 0.0051 10 0.0051 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 7 1 0.0971 1 0.8032 2 0.0063 3 0.0971 3 0.8032 4 0.8032 + 4 0.0971 5 0.0051 5 0.0051 6 0.0255 6 0.0255 8 0.8657 + 9 0.0051 9 0.0051 10 0.0255 10 0.0255 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 8 1 0.8032 1 0.0971 2 0.0063 3 0.8032 3 0.0971 4 0.0971 + 4 0.8032 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 0.8657 + 9 0.0255 9 0.0255 10 0.0051 10 0.0051 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 9 1 0.0971 1 0.8032 2 0.8032 2 0.0971 3 0.0063 4 0.0971 + 4 0.8032 5 0.0051 5 0.0051 6 0.0255 6 0.0255 7 0.0051 + 7 0.0051 8 0.0255 8 0.0255 10 0.8657 11 0.0051 11 0.0051 + 12 0.0255 12 0.0255 + 10 1 0.8032 1 0.0971 2 0.0971 2 0.8032 3 0.0063 4 0.8032 + 4 0.0971 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 0.0255 + 7 0.0255 8 0.0051 8 0.0051 9 0.8657 11 0.0255 11 0.0255 + 12 0.0051 12 0.0051 + 11 1 0.0971 1 0.8032 2 0.0971 2 0.8032 3 0.8032 3 0.0971 + 4 0.0063 5 0.0051 5 0.0051 6 0.0255 6 0.0255 7 0.0051 + 7 0.0051 8 0.0255 8 0.0255 9 0.0051 9 0.0051 10 0.0255 + 10 0.0255 12 0.8657 + 12 1 0.8032 1 0.0971 2 0.8032 2 0.0971 3 0.0971 3 0.8032 + 4 0.0063 5 0.0255 5 0.0255 6 0.0051 6 0.0051 7 0.0255 + 7 0.0255 8 0.0051 8 0.0051 9 0.0255 9 0.0255 10 0.0051 + 10 0.0051 11 0.8657 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5703 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5703 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5703 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5703 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5703 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5703 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5703 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5703 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.414563 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0063 6 0.0063 7 0.0971 7 0.8032 8 0.8032 8 0.0971 + 9 0.0971 9 0.8032 10 0.8032 10 0.0971 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 2 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0063 8 0.0063 + 9 0.8032 9 0.0971 10 0.0971 10 0.8032 11 0.0971 11 0.8032 + 12 0.8032 12 0.0971 + 3 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.0971 7 0.8032 + 8 0.8032 8 0.0971 9 0.0063 10 0.0063 11 0.8032 11 0.0971 + 12 0.0971 12 0.8032 + 4 2.414563 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.8032 5 0.0971 6 0.0971 6 0.8032 7 0.8032 7 0.0971 + 8 0.0971 8 0.8032 9 0.0971 9 0.8032 10 0.8032 10 0.0971 + 11 0.0063 12 0.0063 + 5 1.455964 1 0.0063 2 0.8032 2 0.0971 3 0.8032 3 0.0971 4 0.8032 + 4 0.0971 6 0.6637 7 0.0024 7 0.0024 8 0.0118 8 0.0118 + 9 0.0024 9 0.0024 10 0.0118 10 0.0118 11 0.0024 11 0.0024 + 12 0.0118 12 0.0118 + 6 1.455964 1 0.0063 2 0.0971 2 0.8032 3 0.0971 3 0.8032 4 0.0971 + 4 0.8032 5 0.6637 7 0.0118 7 0.0118 8 0.0024 8 0.0024 + 9 0.0118 9 0.0118 10 0.0024 10 0.0024 11 0.0118 11 0.0118 + 12 0.0024 12 0.0024 + 7 1.455964 1 0.0971 1 0.8032 2 0.0063 3 0.0971 3 0.8032 4 0.8032 + 4 0.0971 5 0.0024 5 0.0024 6 0.0118 6 0.0118 8 0.6637 + 9 0.0024 9 0.0024 10 0.0118 10 0.0118 11 0.0024 11 0.0024 + 12 0.0118 12 0.0118 + 8 1.455964 1 0.8032 1 0.0971 2 0.0063 3 0.8032 3 0.0971 4 0.0971 + 4 0.8032 5 0.0118 5 0.0118 6 0.0024 6 0.0024 7 0.6637 + 9 0.0118 9 0.0118 10 0.0024 10 0.0024 11 0.0118 11 0.0118 + 12 0.0024 12 0.0024 + 9 1.455964 1 0.0971 1 0.8032 2 0.8032 2 0.0971 3 0.0063 4 0.0971 + 4 0.8032 5 0.0024 5 0.0024 6 0.0118 6 0.0118 7 0.0024 + 7 0.0024 8 0.0118 8 0.0118 10 0.6637 11 0.0024 11 0.0024 + 12 0.0118 12 0.0118 + 10 1.455964 1 0.8032 1 0.0971 2 0.0971 2 0.8032 3 0.0063 4 0.8032 + 4 0.0971 5 0.0118 5 0.0118 6 0.0024 6 0.0024 7 0.0118 + 7 0.0118 8 0.0024 8 0.0024 9 0.6637 11 0.0118 11 0.0118 + 12 0.0024 12 0.0024 + 11 1.455964 1 0.0971 1 0.8032 2 0.0971 2 0.8032 3 0.8032 3 0.0971 + 4 0.0063 5 0.0024 5 0.0024 6 0.0118 6 0.0118 7 0.0024 + 7 0.0024 8 0.0118 8 0.0118 9 0.0024 9 0.0024 10 0.0118 + 10 0.0118 12 0.6637 + 12 1.455964 1 0.8032 1 0.0971 2 0.8032 2 0.0971 3 0.0971 3 0.8032 + 4 0.0063 5 0.0118 5 0.0118 6 0.0024 6 0.0024 7 0.0118 + 7 0.0118 8 0.0024 8 0.0024 9 0.0118 9 0.0118 10 0.0024 + 10 0.0024 11 0.6637 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999998 + 6 0.999998 + 7 0.999998 + 8 0.999998 + 9 0.999998 + 10 0.999998 + 11 0.999998 + 12 0.999998 + + + ReaxFF : Energy contributions: + + E(bond) = -76.58434681 eV = -1766.0656712 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399294 eV = 27.9951628 kcal + E(over) = 11.83221422 eV = 272.8555927 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.50045800 eV = 311.3259616 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.13239092 eV = 3.0529875 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.84567971 eV = 134.8037124 kcal + E(coulomb) = -2.92124497 eV = -67.3650774 kcal + E(self) = -0.38085454 eV = -8.7826581 kcal + Cycle: 3 Energy: -47.361711 Gnorm: 3.086422 CPU: 0.145 + ** Cosine = 0.234334 + + ReaxFF: Delta and Bond Order prime: + + 1 2.491829 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0092 6 0.0092 7 0.0997 7 0.8122 8 0.8122 8 0.0997 + 9 0.0997 9 0.8122 10 0.8122 10 0.0997 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 2 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0092 8 0.0092 + 9 0.8122 9 0.0997 10 0.0997 10 0.8122 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 3 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0997 7 0.8122 + 8 0.8122 8 0.0997 9 0.0092 10 0.0092 11 0.8122 11 0.0997 + 12 0.0997 12 0.8122 + 4 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.8122 7 0.0997 + 8 0.0997 8 0.8122 9 0.0997 9 0.8122 10 0.8122 10 0.0997 + 11 0.0092 12 0.0092 + 5 2.360526 1 0.0092 2 0.8122 2 0.0997 3 0.8122 3 0.0997 4 0.8122 + 4 0.0997 6 1.3862 7 0.0066 7 0.0066 8 0.0316 8 0.0316 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 6 2.360526 1 0.0092 2 0.0997 2 0.8122 3 0.0997 3 0.8122 4 0.0997 + 4 0.8122 5 1.3862 7 0.0316 7 0.0316 8 0.0066 8 0.0066 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 7 2.360526 1 0.0997 1 0.8122 2 0.0092 3 0.0997 3 0.8122 4 0.8122 + 4 0.0997 5 0.0066 5 0.0066 6 0.0316 6 0.0316 8 1.3862 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 8 2.360526 1 0.8122 1 0.0997 2 0.0092 3 0.8122 3 0.0997 4 0.0997 + 4 0.8122 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 1.3862 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 9 2.360526 1 0.0997 1 0.8122 2 0.8122 2 0.0997 3 0.0092 4 0.0997 + 4 0.8122 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 10 1.3862 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 10 2.360526 1 0.8122 1 0.0997 2 0.0997 2 0.8122 3 0.0092 4 0.8122 + 4 0.0997 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 1.3862 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 11 2.360526 1 0.0997 1 0.8122 2 0.0997 2 0.8122 3 0.8122 3 0.0997 + 4 0.0092 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 9 0.0066 9 0.0066 10 0.0316 + 10 0.0316 12 1.3862 + 12 2.360526 1 0.8122 1 0.0997 2 0.8122 2 0.0997 3 0.0997 3 0.8122 + 4 0.0092 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 0.0316 9 0.0316 10 0.0066 + 10 0.0066 11 1.3862 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0092 6 0.0092 7 0.0997 7 0.8122 8 0.8122 8 0.0997 + 9 0.0997 9 0.8122 10 0.8122 10 0.0997 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0092 8 0.0092 + 9 0.8122 9 0.0997 10 0.0997 10 0.8122 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0997 7 0.8122 + 8 0.8122 8 0.0997 9 0.0092 10 0.0092 11 0.8122 11 0.0997 + 12 0.0997 12 0.8122 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.8122 7 0.0997 + 8 0.0997 8 0.8122 9 0.0997 9 0.8122 10 0.8122 10 0.0997 + 11 0.0092 12 0.0092 + 5 1 0.0092 2 0.8122 2 0.0997 3 0.8122 3 0.0997 4 0.8122 + 4 0.0997 6 0.8544 7 0.0066 7 0.0066 8 0.0316 8 0.0316 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 6 1 0.0092 2 0.0997 2 0.8122 3 0.0997 3 0.8122 4 0.0997 + 4 0.8122 5 0.8544 7 0.0316 7 0.0316 8 0.0066 8 0.0066 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 7 1 0.0997 1 0.8122 2 0.0092 3 0.0997 3 0.8122 4 0.8122 + 4 0.0997 5 0.0066 5 0.0066 6 0.0316 6 0.0316 8 0.8544 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 8 1 0.8122 1 0.0997 2 0.0092 3 0.8122 3 0.0997 4 0.0997 + 4 0.8122 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.8544 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 9 1 0.0997 1 0.8122 2 0.8122 2 0.0997 3 0.0092 4 0.0997 + 4 0.8122 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 10 0.8544 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 10 1 0.8122 1 0.0997 2 0.0997 2 0.8122 3 0.0092 4 0.8122 + 4 0.0997 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 0.8544 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 11 1 0.0997 1 0.8122 2 0.0997 2 0.8122 3 0.8122 3 0.0997 + 4 0.0092 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 9 0.0066 9 0.0066 10 0.0316 + 10 0.0316 12 0.8544 + 12 1 0.8122 1 0.0997 2 0.8122 2 0.0997 3 0.0997 3 0.8122 + 4 0.0092 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 0.0316 9 0.0316 10 0.0066 + 10 0.0066 11 0.8544 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5318 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5318 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5318 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5318 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5318 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5318 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5318 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5318 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.491829 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0092 6 0.0092 7 0.0997 7 0.8122 8 0.8122 8 0.0997 + 9 0.0997 9 0.8122 10 0.8122 10 0.0997 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 2 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0092 8 0.0092 + 9 0.8122 9 0.0997 10 0.0997 10 0.8122 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 3 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0997 7 0.8122 + 8 0.8122 8 0.0997 9 0.0092 10 0.0092 11 0.8122 11 0.0997 + 12 0.0997 12 0.8122 + 4 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.8122 7 0.0997 + 8 0.0997 8 0.8122 9 0.0997 9 0.8122 10 0.8122 10 0.0997 + 11 0.0092 12 0.0092 + 5 1.485896 1 0.0092 2 0.8122 2 0.0997 3 0.8122 3 0.0997 4 0.8122 + 4 0.0997 6 0.6358 7 0.0030 7 0.0030 8 0.0145 8 0.0145 + 9 0.0030 9 0.0030 10 0.0145 10 0.0145 11 0.0030 11 0.0030 + 12 0.0145 12 0.0145 + 6 1.485896 1 0.0092 2 0.0997 2 0.8122 3 0.0997 3 0.8122 4 0.0997 + 4 0.8122 5 0.6358 7 0.0145 7 0.0145 8 0.0030 8 0.0030 + 9 0.0145 9 0.0145 10 0.0030 10 0.0030 11 0.0145 11 0.0145 + 12 0.0030 12 0.0030 + 7 1.485896 1 0.0997 1 0.8122 2 0.0092 3 0.0997 3 0.8122 4 0.8122 + 4 0.0997 5 0.0030 5 0.0030 6 0.0145 6 0.0145 8 0.6358 + 9 0.0030 9 0.0030 10 0.0145 10 0.0145 11 0.0030 11 0.0030 + 12 0.0145 12 0.0145 + 8 1.485896 1 0.8122 1 0.0997 2 0.0092 3 0.8122 3 0.0997 4 0.0997 + 4 0.8122 5 0.0145 5 0.0145 6 0.0030 6 0.0030 7 0.6358 + 9 0.0145 9 0.0145 10 0.0030 10 0.0030 11 0.0145 11 0.0145 + 12 0.0030 12 0.0030 + 9 1.485896 1 0.0997 1 0.8122 2 0.8122 2 0.0997 3 0.0092 4 0.0997 + 4 0.8122 5 0.0030 5 0.0030 6 0.0145 6 0.0145 7 0.0030 + 7 0.0030 8 0.0145 8 0.0145 10 0.6358 11 0.0030 11 0.0030 + 12 0.0145 12 0.0145 + 10 1.485896 1 0.8122 1 0.0997 2 0.0997 2 0.8122 3 0.0092 4 0.8122 + 4 0.0997 5 0.0145 5 0.0145 6 0.0030 6 0.0030 7 0.0145 + 7 0.0145 8 0.0030 8 0.0030 9 0.6358 11 0.0145 11 0.0145 + 12 0.0030 12 0.0030 + 11 1.485896 1 0.0997 1 0.8122 2 0.0997 2 0.8122 3 0.8122 3 0.0997 + 4 0.0092 5 0.0030 5 0.0030 6 0.0145 6 0.0145 7 0.0030 + 7 0.0030 8 0.0145 8 0.0145 9 0.0030 9 0.0030 10 0.0145 + 10 0.0145 12 0.6358 + 12 1.485896 1 0.8122 1 0.0997 2 0.8122 2 0.0997 3 0.0997 3 0.8122 + 4 0.0092 5 0.0145 5 0.0145 6 0.0030 6 0.0030 7 0.0145 + 7 0.0145 8 0.0030 8 0.0030 9 0.0145 9 0.0145 10 0.0030 + 10 0.0030 11 0.6358 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.35261921 eV = -1783.7823400 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399419 eV = 27.9951916 kcal + E(over) = 12.14890003 eV = 280.1584942 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.79086835 eV = 318.0229406 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19414362 eV = 4.4770295 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.93494540 eV = 136.8622148 kcal + E(coulomb) = -2.95971871 eV = -68.2522973 kcal + E(self) = -0.35623407 eV = -8.2149001 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.574791 2 0.0008 2 0.0008 2 0.0008 2 0.0008 3 0.0008 3 0.0008 + 3 0.0008 3 0.0008 4 0.0008 4 0.0008 4 0.0008 4 0.0008 + 5 0.0129 6 0.0129 7 0.1023 7 0.8209 8 0.8209 8 0.1023 + 9 0.1023 9 0.8209 10 0.8209 10 0.1023 11 0.1023 11 0.8209 + 12 0.8209 12 0.1023 + 2 2.574791 1 0.0008 1 0.0008 1 0.0008 1 0.0008 3 0.0008 3 0.0008 + 3 0.0008 3 0.0008 4 0.0008 4 0.0008 4 0.0008 4 0.0008 + 5 0.8209 5 0.1023 6 0.1023 6 0.8209 7 0.0129 8 0.0129 + 9 0.8209 9 0.1023 10 0.1023 10 0.8209 11 0.1023 11 0.8209 + 12 0.8209 12 0.1023 + 3 2.574791 1 0.0008 1 0.0008 1 0.0008 1 0.0008 2 0.0008 2 0.0008 + 2 0.0008 2 0.0008 4 0.0008 4 0.0008 4 0.0008 4 0.0008 + 5 0.8209 5 0.1023 6 0.1023 6 0.8209 7 0.1023 7 0.8209 + 8 0.8209 8 0.1023 9 0.0129 10 0.0129 11 0.8209 11 0.1023 + 12 0.1023 12 0.8209 + 4 2.574791 1 0.0008 1 0.0008 1 0.0008 1 0.0008 2 0.0008 2 0.0008 + 2 0.0008 2 0.0008 3 0.0008 3 0.0008 3 0.0008 3 0.0008 + 5 0.8209 5 0.1023 6 0.1023 6 0.8209 7 0.8209 7 0.1023 + 8 0.1023 8 0.8209 9 0.1023 9 0.8209 10 0.8209 10 0.1023 + 11 0.0129 12 0.0129 + 5 2.400261 1 0.0129 2 0.8209 2 0.1023 3 0.8209 3 0.1023 4 0.8209 + 4 0.1023 6 1.3354 7 0.0084 7 0.0084 8 0.0387 8 0.0387 + 9 0.0084 9 0.0084 10 0.0387 10 0.0387 11 0.0084 11 0.0084 + 12 0.0387 12 0.0387 + 6 2.400261 1 0.0129 2 0.1023 2 0.8209 3 0.1023 3 0.8209 4 0.1023 + 4 0.8209 5 1.3354 7 0.0387 7 0.0387 8 0.0084 8 0.0084 + 9 0.0387 9 0.0387 10 0.0084 10 0.0084 11 0.0387 11 0.0387 + 12 0.0084 12 0.0084 + 7 2.400261 1 0.1023 1 0.8209 2 0.0129 3 0.1023 3 0.8209 4 0.8209 + 4 0.1023 5 0.0084 5 0.0084 6 0.0387 6 0.0387 8 1.3354 + 9 0.0084 9 0.0084 10 0.0387 10 0.0387 11 0.0084 11 0.0084 + 12 0.0387 12 0.0387 + 8 2.400261 1 0.8209 1 0.1023 2 0.0129 3 0.8209 3 0.1023 4 0.1023 + 4 0.8209 5 0.0387 5 0.0387 6 0.0084 6 0.0084 7 1.3354 + 9 0.0387 9 0.0387 10 0.0084 10 0.0084 11 0.0387 11 0.0387 + 12 0.0084 12 0.0084 + 9 2.400261 1 0.1023 1 0.8209 2 0.8209 2 0.1023 3 0.0129 4 0.1023 + 4 0.8209 5 0.0084 5 0.0084 6 0.0387 6 0.0387 7 0.0084 + 7 0.0084 8 0.0387 8 0.0387 10 1.3354 11 0.0084 11 0.0084 + 12 0.0387 12 0.0387 + 10 2.400261 1 0.8209 1 0.1023 2 0.1023 2 0.8209 3 0.0129 4 0.8209 + 4 0.1023 5 0.0387 5 0.0387 6 0.0084 6 0.0084 7 0.0387 + 7 0.0387 8 0.0084 8 0.0084 9 1.3354 11 0.0387 11 0.0387 + 12 0.0084 12 0.0084 + 11 2.400261 1 0.1023 1 0.8209 2 0.1023 2 0.8209 3 0.8209 3 0.1023 + 4 0.0129 5 0.0084 5 0.0084 6 0.0387 6 0.0387 7 0.0084 + 7 0.0084 8 0.0387 8 0.0387 9 0.0084 9 0.0084 10 0.0387 + 10 0.0387 12 1.3354 + 12 2.400261 1 0.8209 1 0.1023 2 0.8209 2 0.1023 3 0.1023 3 0.8209 + 4 0.0129 5 0.0387 5 0.0387 6 0.0084 6 0.0084 7 0.0387 + 7 0.0387 8 0.0084 8 0.0084 9 0.0387 9 0.0387 10 0.0084 + 10 0.0084 11 1.3354 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0008 2 0.0008 2 0.0008 2 0.0008 3 0.0008 3 0.0008 + 3 0.0008 3 0.0008 4 0.0008 4 0.0008 4 0.0008 4 0.0008 + 5 0.0129 6 0.0129 7 0.1023 7 0.8209 8 0.8209 8 0.1023 + 9 0.1023 9 0.8209 10 0.8209 10 0.1023 11 0.1023 11 0.8209 + 12 0.8209 12 0.1023 + 2 1 0.0008 1 0.0008 1 0.0008 1 0.0008 3 0.0008 3 0.0008 + 3 0.0008 3 0.0008 4 0.0008 4 0.0008 4 0.0008 4 0.0008 + 5 0.8209 5 0.1023 6 0.1023 6 0.8209 7 0.0129 8 0.0129 + 9 0.8209 9 0.1023 10 0.1023 10 0.8209 11 0.1023 11 0.8209 + 12 0.8209 12 0.1023 + 3 1 0.0008 1 0.0008 1 0.0008 1 0.0008 2 0.0008 2 0.0008 + 2 0.0008 2 0.0008 4 0.0008 4 0.0008 4 0.0008 4 0.0008 + 5 0.8209 5 0.1023 6 0.1023 6 0.8209 7 0.1023 7 0.8209 + 8 0.8209 8 0.1023 9 0.0129 10 0.0129 11 0.8209 11 0.1023 + 12 0.1023 12 0.8209 + 4 1 0.0008 1 0.0008 1 0.0008 1 0.0008 2 0.0008 2 0.0008 + 2 0.0008 2 0.0008 3 0.0008 3 0.0008 3 0.0008 3 0.0008 + 5 0.8209 5 0.1023 6 0.1023 6 0.8209 7 0.8209 7 0.1023 + 8 0.1023 8 0.8209 9 0.1023 9 0.8209 10 0.8209 10 0.1023 + 11 0.0129 12 0.0129 + 5 1 0.0129 2 0.8209 2 0.1023 3 0.8209 3 0.1023 4 0.8209 + 4 0.1023 6 0.8426 7 0.0084 7 0.0084 8 0.0387 8 0.0387 + 9 0.0084 9 0.0084 10 0.0387 10 0.0387 11 0.0084 11 0.0084 + 12 0.0387 12 0.0387 + 6 1 0.0129 2 0.1023 2 0.8209 3 0.1023 3 0.8209 4 0.1023 + 4 0.8209 5 0.8426 7 0.0387 7 0.0387 8 0.0084 8 0.0084 + 9 0.0387 9 0.0387 10 0.0084 10 0.0084 11 0.0387 11 0.0387 + 12 0.0084 12 0.0084 + 7 1 0.1023 1 0.8209 2 0.0129 3 0.1023 3 0.8209 4 0.8209 + 4 0.1023 5 0.0084 5 0.0084 6 0.0387 6 0.0387 8 0.8426 + 9 0.0084 9 0.0084 10 0.0387 10 0.0387 11 0.0084 11 0.0084 + 12 0.0387 12 0.0387 + 8 1 0.8209 1 0.1023 2 0.0129 3 0.8209 3 0.1023 4 0.1023 + 4 0.8209 5 0.0387 5 0.0387 6 0.0084 6 0.0084 7 0.8426 + 9 0.0387 9 0.0387 10 0.0084 10 0.0084 11 0.0387 11 0.0387 + 12 0.0084 12 0.0084 + 9 1 0.1023 1 0.8209 2 0.8209 2 0.1023 3 0.0129 4 0.1023 + 4 0.8209 5 0.0084 5 0.0084 6 0.0387 6 0.0387 7 0.0084 + 7 0.0084 8 0.0387 8 0.0387 10 0.8426 11 0.0084 11 0.0084 + 12 0.0387 12 0.0387 + 10 1 0.8209 1 0.1023 2 0.1023 2 0.8209 3 0.0129 4 0.8209 + 4 0.1023 5 0.0387 5 0.0387 6 0.0084 6 0.0084 7 0.0387 + 7 0.0387 8 0.0084 8 0.0084 9 0.8426 11 0.0387 11 0.0387 + 12 0.0084 12 0.0084 + 11 1 0.1023 1 0.8209 2 0.1023 2 0.8209 3 0.8209 3 0.1023 + 4 0.0129 5 0.0084 5 0.0084 6 0.0387 6 0.0387 7 0.0084 + 7 0.0084 8 0.0387 8 0.0387 9 0.0084 9 0.0084 10 0.0387 + 10 0.0387 12 0.8426 + 12 1 0.8209 1 0.1023 2 0.8209 2 0.1023 3 0.1023 3 0.8209 + 4 0.0129 5 0.0387 5 0.0387 6 0.0084 6 0.0084 7 0.0387 + 7 0.0387 8 0.0084 8 0.0084 9 0.0387 9 0.0387 10 0.0084 + 10 0.0084 11 0.8426 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.4928 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.4928 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.4928 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.4928 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.4928 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.4928 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.4928 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.4928 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.574791 2 0.0008 2 0.0008 2 0.0008 2 0.0008 3 0.0008 3 0.0008 + 3 0.0008 3 0.0008 4 0.0008 4 0.0008 4 0.0008 4 0.0008 + 5 0.0129 6 0.0129 7 0.1023 7 0.8209 8 0.8209 8 0.1023 + 9 0.1023 9 0.8209 10 0.8209 10 0.1023 11 0.1023 11 0.8209 + 12 0.8209 12 0.1023 + 2 2.574791 1 0.0008 1 0.0008 1 0.0008 1 0.0008 3 0.0008 3 0.0008 + 3 0.0008 3 0.0008 4 0.0008 4 0.0008 4 0.0008 4 0.0008 + 5 0.8209 5 0.1023 6 0.1023 6 0.8209 7 0.0129 8 0.0129 + 9 0.8209 9 0.1023 10 0.1023 10 0.8209 11 0.1023 11 0.8209 + 12 0.8209 12 0.1023 + 3 2.574791 1 0.0008 1 0.0008 1 0.0008 1 0.0008 2 0.0008 2 0.0008 + 2 0.0008 2 0.0008 4 0.0008 4 0.0008 4 0.0008 4 0.0008 + 5 0.8209 5 0.1023 6 0.1023 6 0.8209 7 0.1023 7 0.8209 + 8 0.8209 8 0.1023 9 0.0129 10 0.0129 11 0.8209 11 0.1023 + 12 0.1023 12 0.8209 + 4 2.574791 1 0.0008 1 0.0008 1 0.0008 1 0.0008 2 0.0008 2 0.0008 + 2 0.0008 2 0.0008 3 0.0008 3 0.0008 3 0.0008 3 0.0008 + 5 0.8209 5 0.1023 6 0.1023 6 0.8209 7 0.8209 7 0.1023 + 8 0.1023 8 0.8209 9 0.1023 9 0.8209 10 0.8209 10 0.1023 + 11 0.0129 12 0.0129 + 5 1.517748 1 0.0129 2 0.8209 2 0.1023 3 0.8209 3 0.1023 4 0.8209 + 4 0.1023 6 0.6070 7 0.0038 7 0.0038 8 0.0176 8 0.0176 + 9 0.0038 9 0.0038 10 0.0176 10 0.0176 11 0.0038 11 0.0038 + 12 0.0176 12 0.0176 + 6 1.517748 1 0.0129 2 0.1023 2 0.8209 3 0.1023 3 0.8209 4 0.1023 + 4 0.8209 5 0.6070 7 0.0176 7 0.0176 8 0.0038 8 0.0038 + 9 0.0176 9 0.0176 10 0.0038 10 0.0038 11 0.0176 11 0.0176 + 12 0.0038 12 0.0038 + 7 1.517748 1 0.1023 1 0.8209 2 0.0129 3 0.1023 3 0.8209 4 0.8209 + 4 0.1023 5 0.0038 5 0.0038 6 0.0176 6 0.0176 8 0.6070 + 9 0.0038 9 0.0038 10 0.0176 10 0.0176 11 0.0038 11 0.0038 + 12 0.0176 12 0.0176 + 8 1.517748 1 0.8209 1 0.1023 2 0.0129 3 0.8209 3 0.1023 4 0.1023 + 4 0.8209 5 0.0176 5 0.0176 6 0.0038 6 0.0038 7 0.6070 + 9 0.0176 9 0.0176 10 0.0038 10 0.0038 11 0.0176 11 0.0176 + 12 0.0038 12 0.0038 + 9 1.517748 1 0.1023 1 0.8209 2 0.8209 2 0.1023 3 0.0129 4 0.1023 + 4 0.8209 5 0.0038 5 0.0038 6 0.0176 6 0.0176 7 0.0038 + 7 0.0038 8 0.0176 8 0.0176 10 0.6070 11 0.0038 11 0.0038 + 12 0.0176 12 0.0176 + 10 1.517748 1 0.8209 1 0.1023 2 0.1023 2 0.8209 3 0.0129 4 0.8209 + 4 0.1023 5 0.0176 5 0.0176 6 0.0038 6 0.0038 7 0.0176 + 7 0.0176 8 0.0038 8 0.0038 9 0.6070 11 0.0176 11 0.0176 + 12 0.0038 12 0.0038 + 11 1.517748 1 0.1023 1 0.8209 2 0.1023 2 0.8209 3 0.8209 3 0.1023 + 4 0.0129 5 0.0038 5 0.0038 6 0.0176 6 0.0176 7 0.0038 + 7 0.0038 8 0.0176 8 0.0176 9 0.0038 9 0.0038 10 0.0176 + 10 0.0176 12 0.6070 + 12 1.517748 1 0.8209 1 0.1023 2 0.8209 2 0.1023 3 0.1023 3 0.8209 + 4 0.0129 5 0.0176 5 0.0176 6 0.0038 6 0.0038 7 0.0176 + 7 0.0176 8 0.0038 8 0.0038 9 0.0176 9 0.0176 10 0.0038 + 10 0.0038 11 0.6070 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -78.15590598 eV = -1802.3064543 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399496 eV = 27.9952095 kcal + E(over) = 12.48513263 eV = 287.9121526 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 14.08522890 eV = 324.8110126 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.27906832 eV = 6.4354271 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 6.06890320 eV = 139.9513354 kcal + E(coulomb) = -2.99822283 eV = -69.1402178 kcal + E(self) = -0.33151585 eV = -7.6448880 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.491829 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0092 6 0.0092 7 0.0997 7 0.8122 8 0.8122 8 0.0997 + 9 0.0997 9 0.8122 10 0.8122 10 0.0997 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 2 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0092 8 0.0092 + 9 0.8122 9 0.0997 10 0.0997 10 0.8122 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 3 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0997 7 0.8122 + 8 0.8122 8 0.0997 9 0.0092 10 0.0092 11 0.8122 11 0.0997 + 12 0.0997 12 0.8122 + 4 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.8122 7 0.0997 + 8 0.0997 8 0.8122 9 0.0997 9 0.8122 10 0.8122 10 0.0997 + 11 0.0092 12 0.0092 + 5 2.360526 1 0.0092 2 0.8122 2 0.0997 3 0.8122 3 0.0997 4 0.8122 + 4 0.0997 6 1.3862 7 0.0066 7 0.0066 8 0.0316 8 0.0316 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 6 2.360526 1 0.0092 2 0.0997 2 0.8122 3 0.0997 3 0.8122 4 0.0997 + 4 0.8122 5 1.3862 7 0.0316 7 0.0316 8 0.0066 8 0.0066 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 7 2.360526 1 0.0997 1 0.8122 2 0.0092 3 0.0997 3 0.8122 4 0.8122 + 4 0.0997 5 0.0066 5 0.0066 6 0.0316 6 0.0316 8 1.3862 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 8 2.360526 1 0.8122 1 0.0997 2 0.0092 3 0.8122 3 0.0997 4 0.0997 + 4 0.8122 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 1.3862 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 9 2.360526 1 0.0997 1 0.8122 2 0.8122 2 0.0997 3 0.0092 4 0.0997 + 4 0.8122 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 10 1.3862 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 10 2.360526 1 0.8122 1 0.0997 2 0.0997 2 0.8122 3 0.0092 4 0.8122 + 4 0.0997 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 1.3862 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 11 2.360526 1 0.0997 1 0.8122 2 0.0997 2 0.8122 3 0.8122 3 0.0997 + 4 0.0092 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 9 0.0066 9 0.0066 10 0.0316 + 10 0.0316 12 1.3862 + 12 2.360526 1 0.8122 1 0.0997 2 0.8122 2 0.0997 3 0.0997 3 0.8122 + 4 0.0092 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 0.0316 9 0.0316 10 0.0066 + 10 0.0066 11 1.3862 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0092 6 0.0092 7 0.0997 7 0.8122 8 0.8122 8 0.0997 + 9 0.0997 9 0.8122 10 0.8122 10 0.0997 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0092 8 0.0092 + 9 0.8122 9 0.0997 10 0.0997 10 0.8122 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0997 7 0.8122 + 8 0.8122 8 0.0997 9 0.0092 10 0.0092 11 0.8122 11 0.0997 + 12 0.0997 12 0.8122 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.8122 7 0.0997 + 8 0.0997 8 0.8122 9 0.0997 9 0.8122 10 0.8122 10 0.0997 + 11 0.0092 12 0.0092 + 5 1 0.0092 2 0.8122 2 0.0997 3 0.8122 3 0.0997 4 0.8122 + 4 0.0997 6 0.8544 7 0.0066 7 0.0066 8 0.0316 8 0.0316 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 6 1 0.0092 2 0.0997 2 0.8122 3 0.0997 3 0.8122 4 0.0997 + 4 0.8122 5 0.8544 7 0.0316 7 0.0316 8 0.0066 8 0.0066 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 7 1 0.0997 1 0.8122 2 0.0092 3 0.0997 3 0.8122 4 0.8122 + 4 0.0997 5 0.0066 5 0.0066 6 0.0316 6 0.0316 8 0.8544 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 8 1 0.8122 1 0.0997 2 0.0092 3 0.8122 3 0.0997 4 0.0997 + 4 0.8122 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.8544 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 9 1 0.0997 1 0.8122 2 0.8122 2 0.0997 3 0.0092 4 0.0997 + 4 0.8122 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 10 0.8544 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 10 1 0.8122 1 0.0997 2 0.0997 2 0.8122 3 0.0092 4 0.8122 + 4 0.0997 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 0.8544 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 11 1 0.0997 1 0.8122 2 0.0997 2 0.8122 3 0.8122 3 0.0997 + 4 0.0092 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 9 0.0066 9 0.0066 10 0.0316 + 10 0.0316 12 0.8544 + 12 1 0.8122 1 0.0997 2 0.8122 2 0.0997 3 0.0997 3 0.8122 + 4 0.0092 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 0.0316 9 0.0316 10 0.0066 + 10 0.0066 11 0.8544 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5318 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5318 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5318 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5318 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5318 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5318 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5318 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5318 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.491829 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0092 6 0.0092 7 0.0997 7 0.8122 8 0.8122 8 0.0997 + 9 0.0997 9 0.8122 10 0.8122 10 0.0997 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 2 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0092 8 0.0092 + 9 0.8122 9 0.0997 10 0.0997 10 0.8122 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 3 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0997 7 0.8122 + 8 0.8122 8 0.0997 9 0.0092 10 0.0092 11 0.8122 11 0.0997 + 12 0.0997 12 0.8122 + 4 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.8122 7 0.0997 + 8 0.0997 8 0.8122 9 0.0997 9 0.8122 10 0.8122 10 0.0997 + 11 0.0092 12 0.0092 + 5 1.485896 1 0.0092 2 0.8122 2 0.0997 3 0.8122 3 0.0997 4 0.8122 + 4 0.0997 6 0.6358 7 0.0030 7 0.0030 8 0.0145 8 0.0145 + 9 0.0030 9 0.0030 10 0.0145 10 0.0145 11 0.0030 11 0.0030 + 12 0.0145 12 0.0145 + 6 1.485896 1 0.0092 2 0.0997 2 0.8122 3 0.0997 3 0.8122 4 0.0997 + 4 0.8122 5 0.6358 7 0.0145 7 0.0145 8 0.0030 8 0.0030 + 9 0.0145 9 0.0145 10 0.0030 10 0.0030 11 0.0145 11 0.0145 + 12 0.0030 12 0.0030 + 7 1.485896 1 0.0997 1 0.8122 2 0.0092 3 0.0997 3 0.8122 4 0.8122 + 4 0.0997 5 0.0030 5 0.0030 6 0.0145 6 0.0145 8 0.6358 + 9 0.0030 9 0.0030 10 0.0145 10 0.0145 11 0.0030 11 0.0030 + 12 0.0145 12 0.0145 + 8 1.485896 1 0.8122 1 0.0997 2 0.0092 3 0.8122 3 0.0997 4 0.0997 + 4 0.8122 5 0.0145 5 0.0145 6 0.0030 6 0.0030 7 0.6358 + 9 0.0145 9 0.0145 10 0.0030 10 0.0030 11 0.0145 11 0.0145 + 12 0.0030 12 0.0030 + 9 1.485896 1 0.0997 1 0.8122 2 0.8122 2 0.0997 3 0.0092 4 0.0997 + 4 0.8122 5 0.0030 5 0.0030 6 0.0145 6 0.0145 7 0.0030 + 7 0.0030 8 0.0145 8 0.0145 10 0.6358 11 0.0030 11 0.0030 + 12 0.0145 12 0.0145 + 10 1.485896 1 0.8122 1 0.0997 2 0.0997 2 0.8122 3 0.0092 4 0.8122 + 4 0.0997 5 0.0145 5 0.0145 6 0.0030 6 0.0030 7 0.0145 + 7 0.0145 8 0.0030 8 0.0030 9 0.6358 11 0.0145 11 0.0145 + 12 0.0030 12 0.0030 + 11 1.485896 1 0.0997 1 0.8122 2 0.0997 2 0.8122 3 0.8122 3 0.0997 + 4 0.0092 5 0.0030 5 0.0030 6 0.0145 6 0.0145 7 0.0030 + 7 0.0030 8 0.0145 8 0.0145 9 0.0030 9 0.0030 10 0.0145 + 10 0.0145 12 0.6358 + 12 1.485896 1 0.8122 1 0.0997 2 0.8122 2 0.0997 3 0.0997 3 0.8122 + 4 0.0092 5 0.0145 5 0.0145 6 0.0030 6 0.0030 7 0.0145 + 7 0.0145 8 0.0030 8 0.0030 9 0.0145 9 0.0145 10 0.0030 + 10 0.0030 11 0.6358 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.35261921 eV = -1783.7823400 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399419 eV = 27.9951916 kcal + E(over) = 12.14890003 eV = 280.1584942 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.79086835 eV = 318.0229406 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19414362 eV = 4.4770295 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.93494540 eV = 136.8622148 kcal + E(coulomb) = -2.95971871 eV = -68.2522973 kcal + E(self) = -0.35623407 eV = -8.2149001 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.491829 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0092 6 0.0092 7 0.0997 7 0.8122 8 0.8122 8 0.0997 + 9 0.0997 9 0.8122 10 0.8122 10 0.0997 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 2 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0092 8 0.0092 + 9 0.8122 9 0.0997 10 0.0997 10 0.8122 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 3 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0997 7 0.8122 + 8 0.8122 8 0.0997 9 0.0092 10 0.0092 11 0.8122 11 0.0997 + 12 0.0997 12 0.8122 + 4 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.8122 7 0.0997 + 8 0.0997 8 0.8122 9 0.0997 9 0.8122 10 0.8122 10 0.0997 + 11 0.0092 12 0.0092 + 5 2.360526 1 0.0092 2 0.8122 2 0.0997 3 0.8122 3 0.0997 4 0.8122 + 4 0.0997 6 1.3862 7 0.0066 7 0.0066 8 0.0316 8 0.0316 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 6 2.360526 1 0.0092 2 0.0997 2 0.8122 3 0.0997 3 0.8122 4 0.0997 + 4 0.8122 5 1.3862 7 0.0316 7 0.0316 8 0.0066 8 0.0066 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 7 2.360526 1 0.0997 1 0.8122 2 0.0092 3 0.0997 3 0.8122 4 0.8122 + 4 0.0997 5 0.0066 5 0.0066 6 0.0316 6 0.0316 8 1.3862 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 8 2.360526 1 0.8122 1 0.0997 2 0.0092 3 0.8122 3 0.0997 4 0.0997 + 4 0.8122 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 1.3862 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 9 2.360526 1 0.0997 1 0.8122 2 0.8122 2 0.0997 3 0.0092 4 0.0997 + 4 0.8122 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 10 1.3862 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 10 2.360526 1 0.8122 1 0.0997 2 0.0997 2 0.8122 3 0.0092 4 0.8122 + 4 0.0997 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 1.3862 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 11 2.360526 1 0.0997 1 0.8122 2 0.0997 2 0.8122 3 0.8122 3 0.0997 + 4 0.0092 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 9 0.0066 9 0.0066 10 0.0316 + 10 0.0316 12 1.3862 + 12 2.360526 1 0.8122 1 0.0997 2 0.8122 2 0.0997 3 0.0997 3 0.8122 + 4 0.0092 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 0.0316 9 0.0316 10 0.0066 + 10 0.0066 11 1.3862 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0092 6 0.0092 7 0.0997 7 0.8122 8 0.8122 8 0.0997 + 9 0.0997 9 0.8122 10 0.8122 10 0.0997 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0092 8 0.0092 + 9 0.8122 9 0.0997 10 0.0997 10 0.8122 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0997 7 0.8122 + 8 0.8122 8 0.0997 9 0.0092 10 0.0092 11 0.8122 11 0.0997 + 12 0.0997 12 0.8122 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.8122 7 0.0997 + 8 0.0997 8 0.8122 9 0.0997 9 0.8122 10 0.8122 10 0.0997 + 11 0.0092 12 0.0092 + 5 1 0.0092 2 0.8122 2 0.0997 3 0.8122 3 0.0997 4 0.8122 + 4 0.0997 6 0.8544 7 0.0066 7 0.0066 8 0.0316 8 0.0316 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 6 1 0.0092 2 0.0997 2 0.8122 3 0.0997 3 0.8122 4 0.0997 + 4 0.8122 5 0.8544 7 0.0316 7 0.0316 8 0.0066 8 0.0066 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 7 1 0.0997 1 0.8122 2 0.0092 3 0.0997 3 0.8122 4 0.8122 + 4 0.0997 5 0.0066 5 0.0066 6 0.0316 6 0.0316 8 0.8544 + 9 0.0066 9 0.0066 10 0.0316 10 0.0316 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 8 1 0.8122 1 0.0997 2 0.0092 3 0.8122 3 0.0997 4 0.0997 + 4 0.8122 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.8544 + 9 0.0316 9 0.0316 10 0.0066 10 0.0066 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 9 1 0.0997 1 0.8122 2 0.8122 2 0.0997 3 0.0092 4 0.0997 + 4 0.8122 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 10 0.8544 11 0.0066 11 0.0066 + 12 0.0316 12 0.0316 + 10 1 0.8122 1 0.0997 2 0.0997 2 0.8122 3 0.0092 4 0.8122 + 4 0.0997 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 0.8544 11 0.0316 11 0.0316 + 12 0.0066 12 0.0066 + 11 1 0.0997 1 0.8122 2 0.0997 2 0.8122 3 0.8122 3 0.0997 + 4 0.0092 5 0.0066 5 0.0066 6 0.0316 6 0.0316 7 0.0066 + 7 0.0066 8 0.0316 8 0.0316 9 0.0066 9 0.0066 10 0.0316 + 10 0.0316 12 0.8544 + 12 1 0.8122 1 0.0997 2 0.8122 2 0.0997 3 0.0997 3 0.8122 + 4 0.0092 5 0.0316 5 0.0316 6 0.0066 6 0.0066 7 0.0316 + 7 0.0316 8 0.0066 8 0.0066 9 0.0316 9 0.0316 10 0.0066 + 10 0.0066 11 0.8544 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5318 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5318 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5318 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5318 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5318 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5318 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5318 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5318 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.491829 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0092 6 0.0092 7 0.0997 7 0.8122 8 0.8122 8 0.0997 + 9 0.0997 9 0.8122 10 0.8122 10 0.0997 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 2 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0092 8 0.0092 + 9 0.8122 9 0.0997 10 0.0997 10 0.8122 11 0.0997 11 0.8122 + 12 0.8122 12 0.0997 + 3 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.0997 7 0.8122 + 8 0.8122 8 0.0997 9 0.0092 10 0.0092 11 0.8122 11 0.0997 + 12 0.0997 12 0.8122 + 4 2.491829 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8122 5 0.0997 6 0.0997 6 0.8122 7 0.8122 7 0.0997 + 8 0.0997 8 0.8122 9 0.0997 9 0.8122 10 0.8122 10 0.0997 + 11 0.0092 12 0.0092 + 5 1.485896 1 0.0092 2 0.8122 2 0.0997 3 0.8122 3 0.0997 4 0.8122 + 4 0.0997 6 0.6358 7 0.0030 7 0.0030 8 0.0145 8 0.0145 + 9 0.0030 9 0.0030 10 0.0145 10 0.0145 11 0.0030 11 0.0030 + 12 0.0145 12 0.0145 + 6 1.485896 1 0.0092 2 0.0997 2 0.8122 3 0.0997 3 0.8122 4 0.0997 + 4 0.8122 5 0.6358 7 0.0145 7 0.0145 8 0.0030 8 0.0030 + 9 0.0145 9 0.0145 10 0.0030 10 0.0030 11 0.0145 11 0.0145 + 12 0.0030 12 0.0030 + 7 1.485896 1 0.0997 1 0.8122 2 0.0092 3 0.0997 3 0.8122 4 0.8122 + 4 0.0997 5 0.0030 5 0.0030 6 0.0145 6 0.0145 8 0.6358 + 9 0.0030 9 0.0030 10 0.0145 10 0.0145 11 0.0030 11 0.0030 + 12 0.0145 12 0.0145 + 8 1.485896 1 0.8122 1 0.0997 2 0.0092 3 0.8122 3 0.0997 4 0.0997 + 4 0.8122 5 0.0145 5 0.0145 6 0.0030 6 0.0030 7 0.6358 + 9 0.0145 9 0.0145 10 0.0030 10 0.0030 11 0.0145 11 0.0145 + 12 0.0030 12 0.0030 + 9 1.485896 1 0.0997 1 0.8122 2 0.8122 2 0.0997 3 0.0092 4 0.0997 + 4 0.8122 5 0.0030 5 0.0030 6 0.0145 6 0.0145 7 0.0030 + 7 0.0030 8 0.0145 8 0.0145 10 0.6358 11 0.0030 11 0.0030 + 12 0.0145 12 0.0145 + 10 1.485896 1 0.8122 1 0.0997 2 0.0997 2 0.8122 3 0.0092 4 0.8122 + 4 0.0997 5 0.0145 5 0.0145 6 0.0030 6 0.0030 7 0.0145 + 7 0.0145 8 0.0030 8 0.0030 9 0.6358 11 0.0145 11 0.0145 + 12 0.0030 12 0.0030 + 11 1.485896 1 0.0997 1 0.8122 2 0.0997 2 0.8122 3 0.8122 3 0.0997 + 4 0.0092 5 0.0030 5 0.0030 6 0.0145 6 0.0145 7 0.0030 + 7 0.0030 8 0.0145 8 0.0145 9 0.0030 9 0.0030 10 0.0145 + 10 0.0145 12 0.6358 + 12 1.485896 1 0.8122 1 0.0997 2 0.8122 2 0.0997 3 0.0997 3 0.8122 + 4 0.0092 5 0.0145 5 0.0145 6 0.0030 6 0.0030 7 0.0145 + 7 0.0145 8 0.0030 8 0.0030 9 0.0145 9 0.0145 10 0.0030 + 10 0.0030 11 0.6358 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.35261921 eV = -1783.7823400 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399419 eV = 27.9951916 kcal + E(over) = 12.14890003 eV = 280.1584942 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.79086835 eV = 318.0229406 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19414362 eV = 4.4770295 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.93494540 eV = 136.8622148 kcal + E(coulomb) = -2.95971871 eV = -68.2522973 kcal + E(self) = -0.35623407 eV = -8.2149001 kcal + Cycle: 4 Energy: -47.385720 Gnorm: 0.403066 CPU: 0.182 + ** Cosine = 0.783973 + + ReaxFF: Delta and Bond Order prime: + + 1 2.495153 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 2.367948 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 1.3929 7 0.0066 7 0.0066 8 0.0315 8 0.0315 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 6 2.367948 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 1.3929 7 0.0315 7 0.0315 8 0.0066 8 0.0066 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 7 2.367948 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0066 5 0.0066 6 0.0315 6 0.0315 8 1.3929 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 8 2.367948 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 1.3929 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 9 2.367948 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 10 1.3929 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 10 2.367948 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 1.3929 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 11 2.367948 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 9 0.0066 9 0.0066 10 0.0315 + 10 0.0315 12 1.3929 + 12 2.367948 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.0315 9 0.0315 10 0.0066 + 10 0.0066 11 1.3929 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 0.8559 7 0.0066 7 0.0066 8 0.0315 8 0.0315 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 6 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 0.8559 7 0.0315 7 0.0315 8 0.0066 8 0.0066 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 7 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0066 5 0.0066 6 0.0315 6 0.0315 8 0.8559 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 8 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.8559 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 9 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 10 0.8559 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 10 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.8559 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 11 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 9 0.0066 9 0.0066 10 0.0315 + 10 0.0315 12 0.8559 + 12 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.0315 9 0.0315 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5370 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5370 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5370 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5370 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5370 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5370 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5370 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5370 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.495153 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 1.488916 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 0.6378 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488916 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 0.6378 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488916 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6378 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488916 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6378 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488916 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6378 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488916 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6378 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488916 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6378 + 12 1.488916 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6378 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.41133914 eV = -1785.1364451 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399428 eV = 27.9951937 kcal + E(over) = 12.16902471 eV = 280.6225774 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80514350 eV = 318.3521311 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19215404 eV = 4.4311490 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.96047387 eV = 137.4509116 kcal + E(coulomb) = -2.95826069 eV = -68.2186748 kcal + E(self) = -0.35716853 eV = -8.2364492 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.498494 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0089 6 0.0089 7 0.1010 7 0.8120 8 0.8120 8 0.1010 + 9 0.1010 9 0.8120 10 0.8120 10 0.1010 11 0.1010 11 0.8120 + 12 0.8120 12 0.1010 + 2 2.498494 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1010 6 0.1010 6 0.8120 7 0.0089 8 0.0089 + 9 0.8120 9 0.1010 10 0.1010 10 0.8120 11 0.1010 11 0.8120 + 12 0.8120 12 0.1010 + 3 2.498494 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1010 6 0.1010 6 0.8120 7 0.1010 7 0.8120 + 8 0.8120 8 0.1010 9 0.0089 10 0.0089 11 0.8120 11 0.1010 + 12 0.1010 12 0.8120 + 4 2.498494 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1010 6 0.1010 6 0.8120 7 0.8120 7 0.1010 + 8 0.1010 8 0.8120 9 0.1010 9 0.8120 10 0.8120 10 0.1010 + 11 0.0089 12 0.0089 + 5 2.375344 1 0.0089 2 0.8120 2 0.1010 3 0.8120 3 0.1010 4 0.8120 + 4 0.1010 6 1.3996 7 0.0066 7 0.0066 8 0.0313 8 0.0313 + 9 0.0066 9 0.0066 10 0.0313 10 0.0313 11 0.0066 11 0.0066 + 12 0.0313 12 0.0313 + 6 2.375344 1 0.0089 2 0.1010 2 0.8120 3 0.1010 3 0.8120 4 0.1010 + 4 0.8120 5 1.3996 7 0.0313 7 0.0313 8 0.0066 8 0.0066 + 9 0.0313 9 0.0313 10 0.0066 10 0.0066 11 0.0313 11 0.0313 + 12 0.0066 12 0.0066 + 7 2.375344 1 0.1010 1 0.8120 2 0.0089 3 0.1010 3 0.8120 4 0.8120 + 4 0.1010 5 0.0066 5 0.0066 6 0.0313 6 0.0313 8 1.3996 + 9 0.0066 9 0.0066 10 0.0313 10 0.0313 11 0.0066 11 0.0066 + 12 0.0313 12 0.0313 + 8 2.375344 1 0.8120 1 0.1010 2 0.0089 3 0.8120 3 0.1010 4 0.1010 + 4 0.8120 5 0.0313 5 0.0313 6 0.0066 6 0.0066 7 1.3996 + 9 0.0313 9 0.0313 10 0.0066 10 0.0066 11 0.0313 11 0.0313 + 12 0.0066 12 0.0066 + 9 2.375344 1 0.1010 1 0.8120 2 0.8120 2 0.1010 3 0.0089 4 0.1010 + 4 0.8120 5 0.0066 5 0.0066 6 0.0313 6 0.0313 7 0.0066 + 7 0.0066 8 0.0313 8 0.0313 10 1.3996 11 0.0066 11 0.0066 + 12 0.0313 12 0.0313 + 10 2.375344 1 0.8120 1 0.1010 2 0.1010 2 0.8120 3 0.0089 4 0.8120 + 4 0.1010 5 0.0313 5 0.0313 6 0.0066 6 0.0066 7 0.0313 + 7 0.0313 8 0.0066 8 0.0066 9 1.3996 11 0.0313 11 0.0313 + 12 0.0066 12 0.0066 + 11 2.375344 1 0.1010 1 0.8120 2 0.1010 2 0.8120 3 0.8120 3 0.1010 + 4 0.0089 5 0.0066 5 0.0066 6 0.0313 6 0.0313 7 0.0066 + 7 0.0066 8 0.0313 8 0.0313 9 0.0066 9 0.0066 10 0.0313 + 10 0.0313 12 1.3996 + 12 2.375344 1 0.8120 1 0.1010 2 0.8120 2 0.1010 3 0.1010 3 0.8120 + 4 0.0089 5 0.0313 5 0.0313 6 0.0066 6 0.0066 7 0.0313 + 7 0.0313 8 0.0066 8 0.0066 9 0.0313 9 0.0313 10 0.0066 + 10 0.0066 11 1.3996 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0089 6 0.0089 7 0.1010 7 0.8120 8 0.8120 8 0.1010 + 9 0.1010 9 0.8120 10 0.8120 10 0.1010 11 0.1010 11 0.8120 + 12 0.8120 12 0.1010 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1010 6 0.1010 6 0.8120 7 0.0089 8 0.0089 + 9 0.8120 9 0.1010 10 0.1010 10 0.8120 11 0.1010 11 0.8120 + 12 0.8120 12 0.1010 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1010 6 0.1010 6 0.8120 7 0.1010 7 0.8120 + 8 0.8120 8 0.1010 9 0.0089 10 0.0089 11 0.8120 11 0.1010 + 12 0.1010 12 0.8120 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1010 6 0.1010 6 0.8120 7 0.8120 7 0.1010 + 8 0.1010 8 0.8120 9 0.1010 9 0.8120 10 0.8120 10 0.1010 + 11 0.0089 12 0.0089 + 5 1 0.0089 2 0.8120 2 0.1010 3 0.8120 3 0.1010 4 0.8120 + 4 0.1010 6 0.8575 7 0.0066 7 0.0066 8 0.0313 8 0.0313 + 9 0.0066 9 0.0066 10 0.0313 10 0.0313 11 0.0066 11 0.0066 + 12 0.0313 12 0.0313 + 6 1 0.0089 2 0.1010 2 0.8120 3 0.1010 3 0.8120 4 0.1010 + 4 0.8120 5 0.8575 7 0.0313 7 0.0313 8 0.0066 8 0.0066 + 9 0.0313 9 0.0313 10 0.0066 10 0.0066 11 0.0313 11 0.0313 + 12 0.0066 12 0.0066 + 7 1 0.1010 1 0.8120 2 0.0089 3 0.1010 3 0.8120 4 0.8120 + 4 0.1010 5 0.0066 5 0.0066 6 0.0313 6 0.0313 8 0.8575 + 9 0.0066 9 0.0066 10 0.0313 10 0.0313 11 0.0066 11 0.0066 + 12 0.0313 12 0.0313 + 8 1 0.8120 1 0.1010 2 0.0089 3 0.8120 3 0.1010 4 0.1010 + 4 0.8120 5 0.0313 5 0.0313 6 0.0066 6 0.0066 7 0.8575 + 9 0.0313 9 0.0313 10 0.0066 10 0.0066 11 0.0313 11 0.0313 + 12 0.0066 12 0.0066 + 9 1 0.1010 1 0.8120 2 0.8120 2 0.1010 3 0.0089 4 0.1010 + 4 0.8120 5 0.0066 5 0.0066 6 0.0313 6 0.0313 7 0.0066 + 7 0.0066 8 0.0313 8 0.0313 10 0.8575 11 0.0066 11 0.0066 + 12 0.0313 12 0.0313 + 10 1 0.8120 1 0.1010 2 0.1010 2 0.8120 3 0.0089 4 0.8120 + 4 0.1010 5 0.0313 5 0.0313 6 0.0066 6 0.0066 7 0.0313 + 7 0.0313 8 0.0066 8 0.0066 9 0.8575 11 0.0313 11 0.0313 + 12 0.0066 12 0.0066 + 11 1 0.1010 1 0.8120 2 0.1010 2 0.8120 3 0.8120 3 0.1010 + 4 0.0089 5 0.0066 5 0.0066 6 0.0313 6 0.0313 7 0.0066 + 7 0.0066 8 0.0313 8 0.0313 9 0.0066 9 0.0066 10 0.0313 + 10 0.0313 12 0.8575 + 12 1 0.8120 1 0.1010 2 0.8120 2 0.1010 3 0.1010 3 0.8120 + 4 0.0089 5 0.0313 5 0.0313 6 0.0066 6 0.0066 7 0.0313 + 7 0.0313 8 0.0066 8 0.0066 9 0.0313 9 0.0313 10 0.0066 + 10 0.0066 11 0.8575 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5421 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5421 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5421 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5421 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5421 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5421 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5421 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5421 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.498494 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0089 6 0.0089 7 0.1010 7 0.8120 8 0.8120 8 0.1010 + 9 0.1010 9 0.8120 10 0.8120 10 0.1010 11 0.1010 11 0.8120 + 12 0.8120 12 0.1010 + 2 2.498494 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1010 6 0.1010 6 0.8120 7 0.0089 8 0.0089 + 9 0.8120 9 0.1010 10 0.1010 10 0.8120 11 0.1010 11 0.8120 + 12 0.8120 12 0.1010 + 3 2.498494 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1010 6 0.1010 6 0.8120 7 0.1010 7 0.8120 + 8 0.8120 8 0.1010 9 0.0089 10 0.0089 11 0.8120 11 0.1010 + 12 0.1010 12 0.8120 + 4 2.498494 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1010 6 0.1010 6 0.8120 7 0.8120 7 0.1010 + 8 0.1010 8 0.8120 9 0.1010 9 0.8120 10 0.8120 10 0.1010 + 11 0.0089 12 0.0089 + 5 1.491928 1 0.0089 2 0.8120 2 0.1010 3 0.8120 3 0.1010 4 0.8120 + 4 0.1010 6 0.6398 7 0.0030 7 0.0030 8 0.0143 8 0.0143 + 9 0.0030 9 0.0030 10 0.0143 10 0.0143 11 0.0030 11 0.0030 + 12 0.0143 12 0.0143 + 6 1.491928 1 0.0089 2 0.1010 2 0.8120 3 0.1010 3 0.8120 4 0.1010 + 4 0.8120 5 0.6398 7 0.0143 7 0.0143 8 0.0030 8 0.0030 + 9 0.0143 9 0.0143 10 0.0030 10 0.0030 11 0.0143 11 0.0143 + 12 0.0030 12 0.0030 + 7 1.491928 1 0.1010 1 0.8120 2 0.0089 3 0.1010 3 0.8120 4 0.8120 + 4 0.1010 5 0.0030 5 0.0030 6 0.0143 6 0.0143 8 0.6398 + 9 0.0030 9 0.0030 10 0.0143 10 0.0143 11 0.0030 11 0.0030 + 12 0.0143 12 0.0143 + 8 1.491928 1 0.8120 1 0.1010 2 0.0089 3 0.8120 3 0.1010 4 0.1010 + 4 0.8120 5 0.0143 5 0.0143 6 0.0030 6 0.0030 7 0.6398 + 9 0.0143 9 0.0143 10 0.0030 10 0.0030 11 0.0143 11 0.0143 + 12 0.0030 12 0.0030 + 9 1.491928 1 0.1010 1 0.8120 2 0.8120 2 0.1010 3 0.0089 4 0.1010 + 4 0.8120 5 0.0030 5 0.0030 6 0.0143 6 0.0143 7 0.0030 + 7 0.0030 8 0.0143 8 0.0143 10 0.6398 11 0.0030 11 0.0030 + 12 0.0143 12 0.0143 + 10 1.491928 1 0.8120 1 0.1010 2 0.1010 2 0.8120 3 0.0089 4 0.8120 + 4 0.1010 5 0.0143 5 0.0143 6 0.0030 6 0.0030 7 0.0143 + 7 0.0143 8 0.0030 8 0.0030 9 0.6398 11 0.0143 11 0.0143 + 12 0.0030 12 0.0030 + 11 1.491928 1 0.1010 1 0.8120 2 0.1010 2 0.8120 3 0.8120 3 0.1010 + 4 0.0089 5 0.0030 5 0.0030 6 0.0143 6 0.0143 7 0.0030 + 7 0.0030 8 0.0143 8 0.0143 9 0.0030 9 0.0030 10 0.0143 + 10 0.0143 12 0.6398 + 12 1.491928 1 0.8120 1 0.1010 2 0.8120 2 0.1010 3 0.1010 3 0.8120 + 4 0.0089 5 0.0143 5 0.0143 6 0.0030 6 0.0030 7 0.0143 + 7 0.0143 8 0.0030 8 0.0030 9 0.0143 9 0.0143 10 0.0030 + 10 0.0030 11 0.6398 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.47003409 eV = -1786.4899742 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399437 eV = 27.9951958 kcal + E(over) = 12.18916233 eV = 281.0869590 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.81964597 eV = 318.6865639 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19018358 eV = 4.3857095 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.98627033 eV = 138.0457883 kcal + E(coulomb) = -2.95679702 eV = -68.1849221 kcal + E(self) = -0.35810650 eV = -8.2580792 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.495153 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 2.367948 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 1.3929 7 0.0066 7 0.0066 8 0.0315 8 0.0315 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 6 2.367948 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 1.3929 7 0.0315 7 0.0315 8 0.0066 8 0.0066 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 7 2.367948 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0066 5 0.0066 6 0.0315 6 0.0315 8 1.3929 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 8 2.367948 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 1.3929 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 9 2.367948 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 10 1.3929 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 10 2.367948 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 1.3929 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 11 2.367948 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 9 0.0066 9 0.0066 10 0.0315 + 10 0.0315 12 1.3929 + 12 2.367948 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.0315 9 0.0315 10 0.0066 + 10 0.0066 11 1.3929 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 0.8559 7 0.0066 7 0.0066 8 0.0315 8 0.0315 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 6 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 0.8559 7 0.0315 7 0.0315 8 0.0066 8 0.0066 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 7 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0066 5 0.0066 6 0.0315 6 0.0315 8 0.8559 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 8 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.8559 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 9 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 10 0.8559 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 10 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.8559 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 11 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 9 0.0066 9 0.0066 10 0.0315 + 10 0.0315 12 0.8559 + 12 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.0315 9 0.0315 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5370 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5370 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5370 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5370 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5370 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5370 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5370 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5370 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.495153 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 1.488916 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 0.6378 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488916 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 0.6378 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488916 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6378 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488916 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6378 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488916 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6378 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488916 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6378 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488916 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6378 + 12 1.488916 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6378 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.41133914 eV = -1785.1364451 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399428 eV = 27.9951937 kcal + E(over) = 12.16902471 eV = 280.6225774 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80514350 eV = 318.3521311 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19215404 eV = 4.4311490 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.96047387 eV = 137.4509116 kcal + E(coulomb) = -2.95826069 eV = -68.2186748 kcal + E(self) = -0.35716853 eV = -8.2364492 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.495153 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 2.367948 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 1.3929 7 0.0066 7 0.0066 8 0.0315 8 0.0315 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 6 2.367948 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 1.3929 7 0.0315 7 0.0315 8 0.0066 8 0.0066 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 7 2.367948 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0066 5 0.0066 6 0.0315 6 0.0315 8 1.3929 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 8 2.367948 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 1.3929 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 9 2.367948 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 10 1.3929 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 10 2.367948 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 1.3929 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 11 2.367948 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 9 0.0066 9 0.0066 10 0.0315 + 10 0.0315 12 1.3929 + 12 2.367948 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.0315 9 0.0315 10 0.0066 + 10 0.0066 11 1.3929 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 0.8559 7 0.0066 7 0.0066 8 0.0315 8 0.0315 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 6 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 0.8559 7 0.0315 7 0.0315 8 0.0066 8 0.0066 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 7 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0066 5 0.0066 6 0.0315 6 0.0315 8 0.8559 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 8 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.8559 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 9 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 10 0.8559 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 10 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.8559 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 11 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 9 0.0066 9 0.0066 10 0.0315 + 10 0.0315 12 0.8559 + 12 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.0315 9 0.0315 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5370 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5370 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5370 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5370 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5370 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5370 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5370 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5370 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.495153 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 2.495153 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 1.488916 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 0.6378 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488916 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 0.6378 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488916 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6378 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488916 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6378 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488916 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6378 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488916 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6378 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488916 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6378 + 12 1.488916 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6378 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.41133914 eV = -1785.1364451 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399428 eV = 27.9951937 kcal + E(over) = 12.16902471 eV = 280.6225774 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80514350 eV = 318.3521311 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19215404 eV = 4.4311490 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.96047387 eV = 137.4509116 kcal + E(coulomb) = -2.95826069 eV = -68.2186748 kcal + E(self) = -0.35716853 eV = -8.2364492 kcal + Cycle: 5 Energy: -47.385978 Gnorm: 0.012354 CPU: 0.221 + ** Cosine = 0.282606 + + ReaxFF: Delta and Bond Order prime: + + 1 2.494585 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 2.494585 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 2.494585 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 2.494585 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 2.367369 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 1.3928 7 0.0066 7 0.0066 8 0.0315 8 0.0315 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 6 2.367369 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 1.3928 7 0.0315 7 0.0315 8 0.0066 8 0.0066 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 7 2.367369 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0066 5 0.0066 6 0.0315 6 0.0315 8 1.3928 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 8 2.367369 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 1.3928 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 9 2.367369 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 10 1.3928 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 10 2.367369 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 1.3928 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 11 2.367369 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 9 0.0066 9 0.0066 10 0.0315 + 10 0.0315 12 1.3928 + 12 2.367369 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.0315 9 0.0315 10 0.0066 + 10 0.0066 11 1.3928 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 0.8559 7 0.0066 7 0.0066 8 0.0315 8 0.0315 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 6 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 0.8559 7 0.0315 7 0.0315 8 0.0066 8 0.0066 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 7 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0066 5 0.0066 6 0.0315 6 0.0315 8 0.8559 + 9 0.0066 9 0.0066 10 0.0315 10 0.0315 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 8 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.8559 + 9 0.0315 9 0.0315 10 0.0066 10 0.0066 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 9 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 10 0.8559 11 0.0066 11 0.0066 + 12 0.0315 12 0.0315 + 10 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.8559 11 0.0315 11 0.0315 + 12 0.0066 12 0.0066 + 11 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0066 5 0.0066 6 0.0315 6 0.0315 7 0.0066 + 7 0.0066 8 0.0315 8 0.0315 9 0.0066 9 0.0066 10 0.0315 + 10 0.0315 12 0.8559 + 12 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0315 5 0.0315 6 0.0066 6 0.0066 7 0.0315 + 7 0.0315 8 0.0066 8 0.0066 9 0.0315 9 0.0315 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5369 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5369 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5369 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5369 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5369 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5369 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5369 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5369 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.494585 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1003 7 0.8121 8 0.8121 8 0.1003 + 9 0.1003 9 0.8121 10 0.8121 10 0.1003 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 2 2.494585 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1003 10 0.1003 10 0.8121 11 0.1003 11 0.8121 + 12 0.8121 12 0.1003 + 3 2.494585 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.1003 7 0.8121 + 8 0.8121 8 0.1003 9 0.0090 10 0.0090 11 0.8121 11 0.1003 + 12 0.1003 12 0.8121 + 4 2.494585 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1003 6 0.1003 6 0.8121 7 0.8121 7 0.1003 + 8 0.1003 8 0.8121 9 0.1003 9 0.8121 10 0.8121 10 0.1003 + 11 0.0090 12 0.0090 + 5 1.488603 1 0.0090 2 0.8121 2 0.1003 3 0.8121 3 0.1003 4 0.8121 + 4 0.1003 6 0.6378 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488603 1 0.0090 2 0.1003 2 0.8121 3 0.1003 3 0.8121 4 0.1003 + 4 0.8121 5 0.6378 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488603 1 0.1003 1 0.8121 2 0.0090 3 0.1003 3 0.8121 4 0.8121 + 4 0.1003 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6378 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488603 1 0.8121 1 0.1003 2 0.0090 3 0.8121 3 0.1003 4 0.1003 + 4 0.8121 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6378 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488603 1 0.1003 1 0.8121 2 0.8121 2 0.1003 3 0.0090 4 0.1003 + 4 0.8121 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6378 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488603 1 0.8121 1 0.1003 2 0.1003 2 0.8121 3 0.0090 4 0.8121 + 4 0.1003 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6378 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488603 1 0.1003 1 0.8121 2 0.1003 2 0.8121 3 0.8121 3 0.1003 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6378 + 12 1.488603 1 0.8121 1 0.1003 2 0.8121 2 0.1003 3 0.1003 3 0.8121 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6378 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.40434654 eV = -1784.9751930 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399427 eV = 27.9951935 kcal + E(over) = 12.16635144 eV = 280.5609307 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80294621 eV = 318.3014607 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19191417 eV = 4.4256176 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.95855205 eV = 137.4065938 kcal + E(coulomb) = -2.95815340 eV = -68.2162007 kcal + E(self) = -0.35723729 eV = -8.2380348 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.494016 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8121 8 0.8121 8 0.1002 + 9 0.1002 9 0.8121 10 0.8121 10 0.1002 11 0.1002 11 0.8121 + 12 0.8121 12 0.1002 + 2 2.494016 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1002 6 0.1002 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1002 10 0.1002 10 0.8121 11 0.1002 11 0.8121 + 12 0.8121 12 0.1002 + 3 2.494016 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1002 6 0.1002 6 0.8121 7 0.1002 7 0.8121 + 8 0.8121 8 0.1002 9 0.0090 10 0.0090 11 0.8121 11 0.1002 + 12 0.1002 12 0.8121 + 4 2.494016 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1002 6 0.1002 6 0.8121 7 0.8121 7 0.1002 + 8 0.1002 8 0.8121 9 0.1002 9 0.8121 10 0.8121 10 0.1002 + 11 0.0090 12 0.0090 + 5 2.366790 1 0.0090 2 0.8121 2 0.1002 3 0.8121 3 0.1002 4 0.8121 + 4 0.1002 6 1.3926 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 2.366790 1 0.0090 2 0.1002 2 0.8121 3 0.1002 3 0.8121 4 0.1002 + 4 0.8121 5 1.3926 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 2.366790 1 0.1002 1 0.8121 2 0.0090 3 0.1002 3 0.8121 4 0.8121 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 1.3926 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 2.366790 1 0.8121 1 0.1002 2 0.0090 3 0.8121 3 0.1002 4 0.1002 + 4 0.8121 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 1.3926 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 2.366790 1 0.1002 1 0.8121 2 0.8121 2 0.1002 3 0.0090 4 0.1002 + 4 0.8121 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 1.3926 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 2.366790 1 0.8121 1 0.1002 2 0.1002 2 0.8121 3 0.0090 4 0.8121 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 1.3926 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 2.366790 1 0.1002 1 0.8121 2 0.1002 2 0.8121 3 0.8121 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 1.3926 + 12 2.366790 1 0.8121 1 0.1002 2 0.8121 2 0.1002 3 0.1002 3 0.8121 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 1.3926 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8121 8 0.8121 8 0.1002 + 9 0.1002 9 0.8121 10 0.8121 10 0.1002 11 0.1002 11 0.8121 + 12 0.8121 12 0.1002 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1002 6 0.1002 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1002 10 0.1002 10 0.8121 11 0.1002 11 0.8121 + 12 0.8121 12 0.1002 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1002 6 0.1002 6 0.8121 7 0.1002 7 0.8121 + 8 0.8121 8 0.1002 9 0.0090 10 0.0090 11 0.8121 11 0.1002 + 12 0.1002 12 0.8121 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1002 6 0.1002 6 0.8121 7 0.8121 7 0.1002 + 8 0.1002 8 0.8121 9 0.1002 9 0.8121 10 0.8121 10 0.1002 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8121 2 0.1002 3 0.8121 3 0.1002 4 0.8121 + 4 0.1002 6 0.8559 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 1 0.0090 2 0.1002 2 0.8121 3 0.1002 3 0.8121 4 0.1002 + 4 0.8121 5 0.8559 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 1 0.1002 1 0.8121 2 0.0090 3 0.1002 3 0.8121 4 0.8121 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 0.8559 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 1 0.8121 1 0.1002 2 0.0090 3 0.8121 3 0.1002 4 0.1002 + 4 0.8121 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.8559 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 1 0.1002 1 0.8121 2 0.8121 2 0.1002 3 0.0090 4 0.1002 + 4 0.8121 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 0.8559 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 1 0.8121 1 0.1002 2 0.1002 2 0.8121 3 0.0090 4 0.8121 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.8559 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 1 0.1002 1 0.8121 2 0.1002 2 0.8121 3 0.8121 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 0.8559 + 12 1 0.8121 1 0.1002 2 0.8121 2 0.1002 3 0.1002 3 0.8121 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5368 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5368 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.494016 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8121 8 0.8121 8 0.1002 + 9 0.1002 9 0.8121 10 0.8121 10 0.1002 11 0.1002 11 0.8121 + 12 0.8121 12 0.1002 + 2 2.494016 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1002 6 0.1002 6 0.8121 7 0.0090 8 0.0090 + 9 0.8121 9 0.1002 10 0.1002 10 0.8121 11 0.1002 11 0.8121 + 12 0.8121 12 0.1002 + 3 2.494016 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8121 5 0.1002 6 0.1002 6 0.8121 7 0.1002 7 0.8121 + 8 0.8121 8 0.1002 9 0.0090 10 0.0090 11 0.8121 11 0.1002 + 12 0.1002 12 0.8121 + 4 2.494016 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8121 5 0.1002 6 0.1002 6 0.8121 7 0.8121 7 0.1002 + 8 0.1002 8 0.8121 9 0.1002 9 0.8121 10 0.8121 10 0.1002 + 11 0.0090 12 0.0090 + 5 1.488289 1 0.0090 2 0.8121 2 0.1002 3 0.8121 3 0.1002 4 0.8121 + 4 0.1002 6 0.6378 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488289 1 0.0090 2 0.1002 2 0.8121 3 0.1002 3 0.8121 4 0.1002 + 4 0.8121 5 0.6378 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488289 1 0.1002 1 0.8121 2 0.0090 3 0.1002 3 0.8121 4 0.8121 + 4 0.1002 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6378 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488289 1 0.8121 1 0.1002 2 0.0090 3 0.8121 3 0.1002 4 0.1002 + 4 0.8121 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6378 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488289 1 0.1002 1 0.8121 2 0.8121 2 0.1002 3 0.0090 4 0.1002 + 4 0.8121 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6378 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488289 1 0.8121 1 0.1002 2 0.1002 2 0.8121 3 0.0090 4 0.8121 + 4 0.1002 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6378 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488289 1 0.1002 1 0.8121 2 0.1002 2 0.8121 3 0.8121 3 0.1002 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6378 + 12 1.488289 1 0.8121 1 0.1002 2 0.8121 2 0.1002 3 0.1002 3 0.8121 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6378 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.39735599 eV = -1784.8139881 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399426 eV = 27.9951933 kcal + E(over) = 12.16367906 eV = 280.4993045 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80074989 eV = 318.2508127 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19167457 eV = 4.4200922 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.95663082 eV = 137.3622893 kcal + E(coulomb) = -2.95804612 eV = -68.2137268 kcal + E(self) = -0.35730604 eV = -8.2396202 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.493886 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 2.366657 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 1.3926 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 2.366657 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 1.3926 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 2.366657 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 1.3926 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 2.366657 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 1.3926 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 2.366657 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 1.3926 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 2.366657 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 1.3926 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 2.366657 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 1.3926 + 12 2.366657 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 1.3926 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.8559 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.8559 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 0.8559 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.8559 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 0.8559 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.8559 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 0.8559 + 12 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5368 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5368 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.493886 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1.488217 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.6378 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488217 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.6378 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488217 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6378 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488217 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6378 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488217 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6378 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488217 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6378 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488217 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6378 + 12 1.488217 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6378 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.39575065 eV = -1784.7769682 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399426 eV = 27.9951932 kcal + E(over) = 12.16306537 eV = 280.4851527 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80024556 eV = 318.2391827 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19161957 eV = 4.4188239 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.95618962 eV = 137.3521151 kcal + E(coulomb) = -2.95802148 eV = -68.2131586 kcal + E(self) = -0.35732183 eV = -8.2399843 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.493886 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 2.366657 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 1.3926 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 2.366657 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 1.3926 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 2.366657 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 1.3926 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 2.366657 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 1.3926 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 2.366657 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 1.3926 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 2.366657 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 1.3926 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 2.366657 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 1.3926 + 12 2.366657 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 1.3926 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.8559 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.8559 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 0.8559 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.8559 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 0.8559 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.8559 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 0.8559 + 12 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5368 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5368 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.493886 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493886 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1.488217 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.6378 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488217 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.6378 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488217 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6378 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488217 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6378 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488217 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6378 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488217 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6378 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488217 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6378 + 12 1.488217 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6378 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.39575065 eV = -1784.7769682 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399426 eV = 27.9951932 kcal + E(over) = 12.16306537 eV = 280.4851527 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80024556 eV = 318.2391827 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19161957 eV = 4.4188239 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.95618962 eV = 137.3521151 kcal + E(coulomb) = -2.95802148 eV = -68.2131586 kcal + E(self) = -0.35732183 eV = -8.2399843 kcal + **** Ftol satisfied in optimiser **** + Cycle: 6 Energy: -47.385980 Gnorm: 0.001813 CPU: 0.258 + ** Cosine = 0.248323 + + ReaxFF: Delta and Bond Order prime: + + 1 2.493860 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493860 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493860 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493860 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 2.366652 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 1.3926 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 2.366652 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 1.3926 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 2.366652 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 1.3926 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 2.366652 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 1.3926 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 2.366652 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 1.3926 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 2.366652 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 1.3926 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 2.366652 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 1.3926 + 12 2.366652 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 1.3926 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.8559 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.8559 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 0.8559 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.8559 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 0.8559 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.8559 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 0.8559 + 12 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5368 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5368 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.493860 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493860 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493860 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493860 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1.488209 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.6379 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488209 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.6379 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488209 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6379 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488209 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6379 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488209 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6379 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488209 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6379 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488209 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6379 + 12 1.488209 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6379 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.39552602 eV = -1784.7717881 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399426 eV = 27.9951932 kcal + E(over) = 12.16296707 eV = 280.4828859 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80015305 eV = 318.2370494 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19159044 eV = 4.4181522 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.95617912 eV = 137.3518730 kcal + E(coulomb) = -2.95800534 eV = -68.2127863 kcal + E(self) = -0.35733218 eV = -8.2402230 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.493834 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493834 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493834 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493834 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 2.366647 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 1.3927 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 2.366647 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 1.3927 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 2.366647 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 1.3927 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 2.366647 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 1.3927 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 2.366647 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 1.3927 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 2.366647 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 1.3927 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 2.366647 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 1.3927 + 12 2.366647 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 1.3927 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.8559 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.8559 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 0.8559 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.8559 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 0.8559 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.8559 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 0.8559 + 12 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5368 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5368 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.493834 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493834 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493834 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493834 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1.488202 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.6379 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488202 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.6379 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488202 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6379 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488202 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6379 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488202 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6379 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488202 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6379 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488202 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6379 + 12 1.488202 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6379 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.39530139 eV = -1784.7666082 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399426 eV = 27.9951932 kcal + E(over) = 12.16286877 eV = 280.4806191 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80006054 eV = 318.2349161 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19156132 eV = 4.4174806 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.95616863 eV = 137.3516312 kcal + E(coulomb) = -2.95798919 eV = -68.2124139 kcal + E(self) = -0.35734253 eV = -8.2404616 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.493859 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 2.366652 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 1.3926 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 2.366652 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 1.3926 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 2.366652 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 1.3926 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 2.366652 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 1.3926 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 2.366652 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 1.3926 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 2.366652 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 1.3926 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 2.366652 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 1.3926 + 12 2.366652 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 1.3926 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.8559 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.8559 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 0.8559 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.8559 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 0.8559 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.8559 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 0.8559 + 12 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5368 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5368 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.493859 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1.488209 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.6379 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488209 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.6379 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488209 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6379 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488209 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6379 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488209 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6379 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488209 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6379 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488209 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6379 + 12 1.488209 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6379 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.39551881 eV = -1784.7716221 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399426 eV = 27.9951932 kcal + E(over) = 12.16296392 eV = 280.4828132 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80015008 eV = 318.2369810 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19158951 eV = 4.4181306 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.95617879 eV = 137.3518653 kcal + E(coulomb) = -2.95800482 eV = -68.2127743 kcal + E(self) = -0.35733251 eV = -8.2402306 kcal + + ReaxFF: Delta and Bond Order prime: + + 1 2.493859 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 2.366652 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 1.3926 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 2.366652 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 1.3926 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 2.366652 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 1.3926 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 2.366652 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 1.3926 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 2.366652 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 1.3926 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 2.366652 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 1.3926 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 2.366652 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 1.3926 + 12 2.366652 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 1.3926 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.8559 7 0.0066 7 0.0066 8 0.0314 8 0.0314 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 6 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.8559 7 0.0314 7 0.0314 8 0.0066 8 0.0066 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 7 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0066 5 0.0066 6 0.0314 6 0.0314 8 0.8559 + 9 0.0066 9 0.0066 10 0.0314 10 0.0314 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 8 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.8559 + 9 0.0314 9 0.0314 10 0.0066 10 0.0066 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 9 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 10 0.8559 11 0.0066 11 0.0066 + 12 0.0314 12 0.0314 + 10 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.8559 11 0.0314 11 0.0314 + 12 0.0066 12 0.0066 + 11 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0066 5 0.0066 6 0.0314 6 0.0314 7 0.0066 + 7 0.0066 8 0.0314 8 0.0314 9 0.0066 9 0.0066 10 0.0314 + 10 0.0314 12 0.8559 + 12 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0314 5 0.0314 6 0.0066 6 0.0066 7 0.0314 + 7 0.0314 8 0.0066 8 0.0066 9 0.0314 9 0.0314 10 0.0066 + 10 0.0066 11 0.8559 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.5368 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.5368 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.5368 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.5368 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.5368 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.493859 2 0.0002 2 0.0002 2 0.0002 2 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.0090 6 0.0090 7 0.1002 7 0.8120 8 0.8120 8 0.1002 + 9 0.1002 9 0.8120 10 0.8120 10 0.1002 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 2 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 3 0.0002 3 0.0002 + 3 0.0002 3 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.0090 8 0.0090 + 9 0.8120 9 0.1002 10 0.1002 10 0.8120 11 0.1002 11 0.8120 + 12 0.8120 12 0.1002 + 3 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 4 0.0002 4 0.0002 4 0.0002 4 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.1002 7 0.8120 + 8 0.8120 8 0.1002 9 0.0090 10 0.0090 11 0.8120 11 0.1002 + 12 0.1002 12 0.8120 + 4 2.493859 1 0.0002 1 0.0002 1 0.0002 1 0.0002 2 0.0002 2 0.0002 + 2 0.0002 2 0.0002 3 0.0002 3 0.0002 3 0.0002 3 0.0002 + 5 0.8120 5 0.1002 6 0.1002 6 0.8120 7 0.8120 7 0.1002 + 8 0.1002 8 0.8120 9 0.1002 9 0.8120 10 0.8120 10 0.1002 + 11 0.0090 12 0.0090 + 5 1.488209 1 0.0090 2 0.8120 2 0.1002 3 0.8120 3 0.1002 4 0.8120 + 4 0.1002 6 0.6379 7 0.0030 7 0.0030 8 0.0144 8 0.0144 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 6 1.488209 1 0.0090 2 0.1002 2 0.8120 3 0.1002 3 0.8120 4 0.1002 + 4 0.8120 5 0.6379 7 0.0144 7 0.0144 8 0.0030 8 0.0030 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 7 1.488209 1 0.1002 1 0.8120 2 0.0090 3 0.1002 3 0.8120 4 0.8120 + 4 0.1002 5 0.0030 5 0.0030 6 0.0144 6 0.0144 8 0.6379 + 9 0.0030 9 0.0030 10 0.0144 10 0.0144 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 8 1.488209 1 0.8120 1 0.1002 2 0.0090 3 0.8120 3 0.1002 4 0.1002 + 4 0.8120 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.6379 + 9 0.0144 9 0.0144 10 0.0030 10 0.0030 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 9 1.488209 1 0.1002 1 0.8120 2 0.8120 2 0.1002 3 0.0090 4 0.1002 + 4 0.8120 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 10 0.6379 11 0.0030 11 0.0030 + 12 0.0144 12 0.0144 + 10 1.488209 1 0.8120 1 0.1002 2 0.1002 2 0.8120 3 0.0090 4 0.8120 + 4 0.1002 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.6379 11 0.0144 11 0.0144 + 12 0.0030 12 0.0030 + 11 1.488209 1 0.1002 1 0.8120 2 0.1002 2 0.8120 3 0.8120 3 0.1002 + 4 0.0090 5 0.0030 5 0.0030 6 0.0144 6 0.0144 7 0.0030 + 7 0.0030 8 0.0144 8 0.0144 9 0.0030 9 0.0030 10 0.0144 + 10 0.0144 12 0.6379 + 12 1.488209 1 0.8120 1 0.1002 2 0.8120 2 0.1002 3 0.1002 3 0.8120 + 4 0.0090 5 0.0144 5 0.0144 6 0.0030 6 0.0030 7 0.0144 + 7 0.0144 8 0.0030 8 0.0030 9 0.0144 9 0.0144 10 0.0030 + 10 0.0030 11 0.6379 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999999 + 6 0.999999 + 7 0.999999 + 8 0.999999 + 9 0.999999 + 10 0.999999 + 11 0.999999 + 12 0.999999 + + + ReaxFF : Energy contributions: + + E(bond) = -77.39551881 eV = -1784.7716221 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399426 eV = 27.9951932 kcal + E(over) = 12.16296392 eV = 280.4828132 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 13.80015008 eV = 318.2369810 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 0.19158951 eV = 4.4181306 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 5.95617879 eV = 137.3518653 kcal + E(coulomb) = -2.95800482 eV = -68.2127743 kcal + E(self) = -0.35733251 eV = -8.2402306 kcal + **** Ftol satisfied in optimiser **** + **** Gmax satisfied in optimiser **** + **** Gtol satisfied in optimiser **** + **** Xtol satisfied in optimiser **** + + + **** Optimisation achieved **** + + + Final energy = -47.38597959 eV + Final Gnorm = 0.00000803 + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = 0.00000000 eV + ReaxFF force field = -47.38597959 eV + Monopole - monopole (real) = 0.00000000 eV + Monopole - monopole (recip)= 0.00000000 eV + Monopole - monopole (total)= 0.00000000 eV +-------------------------------------------------------------------------------- + Total lattice energy = -47.38597959 eV +-------------------------------------------------------------------------------- + Total lattice energy = -4572.0227 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + Final asymmetric unit coordinates : + +-------------------------------------------------------------------------------- + No. Atomic x y z Radius + Label (Frac) (Frac) (Frac) (Angs) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.000000 + 2 S c 0.398529 0.398529 0.398529 0.000000 +-------------------------------------------------------------------------------- + + Final Cartesian lattice vectors (Angstroms) : + + 5.491319 0.000000 0.000000 + 0.000000 5.491319 0.000000 + 0.000000 0.000000 5.491319 + + + Final cell parameters and derivatives : + +-------------------------------------------------------------------------------- + a 5.491319 Angstrom dE/de1(xx) -0.000008 eV/strain + b 5.491319 Angstrom dE/de2(yy) -0.000008 eV/strain + c 5.491319 Angstrom dE/de3(zz) -0.000008 eV/strain + alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain + beta 90.000000 Degrees dE/de5(xz) -0.000000 eV/strain + gamma 90.000000 Degrees dE/de6(xy) -0.000000 eV/strain +-------------------------------------------------------------------------------- + + Primitive cell volume = 165.588427 Angs**3 + + Density of cell = 4.813169 g/cm**3 + + Non-primitive cell volume = 165.588427 Angs**3 + + + Final internal derivatives : + +-------------------------------------------------------------------------------- + No. Atomic a b c Radius + Label (eV) (eV) (eV) (eV/Angs) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.000000 + 2 S c 0.000054 0.000000 0.000000 0.000000 +-------------------------------------------------------------------------------- + Maximum abs 0.000054 0.000000 0.000000 0.000000 +-------------------------------------------------------------------------------- + + + Time to end of optimisation = 0.2949 seconds + + + + Final charges from ReaxFF : + +-------------------------------------------------------------------------------- + Atom no. Atomic No. Charge +-------------------------------------------------------------------------------- + 1 26 0.3456357 + 2 26 0.3456357 + 3 26 0.3456357 + 4 26 0.3456357 + 5 16 -0.1728178 + 6 16 -0.1728178 + 7 16 -0.1728178 + 8 16 -0.1728178 + 9 16 -0.1728178 + 10 16 -0.1728178 + 11 16 -0.1728178 + 12 16 -0.1728178 +-------------------------------------------------------------------------------- + + + Peak dynamic memory used = 0.53 MB + + + Timing analysis for GULP : + +-------------------------------------------------------------------------------- + Task / Subroutine Time (Seconds) +-------------------------------------------------------------------------------- + Calculation of reaxFF energy and derivatives 0.2710 + Electronegativity equalisation 0.0118 + Symmetry generation of equivalent positions 0.0004 +-------------------------------------------------------------------------------- + Total CPU time 0.2954 +-------------------------------------------------------------------------------- + + + CIF file written as main.cif + STR file written as main.str + + + Job Finished at 11:16.08 24th September 2018 + diff --git a/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite.cif b/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite.cif new file mode 100644 index 0000000..c50f6b5 --- /dev/null +++ b/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite.cif @@ -0,0 +1,33 @@ +data_main-geometry + +_audit_creation_method 'generated by GULP' + +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 +_symmetry_cell_setting triclinic + +_cell_length_a 2.4558 +_cell_length_b 2.4558 +_cell_length_c 2.4558 +_cell_angle_alpha 90.0000 +_cell_angle_beta 90.0000 +_cell_angle_gamma 90.0000 + +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy + Fe 0.00000 0.00000 0.00000 1.0000 + Fe 0.50000 1.00000 0.50000 1.0000 + Fe 1.00000 0.50000 0.50000 1.0000 + Fe 0.50000 0.50000 0.00000 1.0000 + S 0.25000 0.25000 0.25000 1.0000 + S 0.75000 0.75000 0.75000 1.0000 + S 0.25000 0.75000 0.75000 1.0000 + S 0.75000 0.25000 0.25000 1.0000 + S 0.75000 0.75000 0.25000 1.0000 + S 0.25000 0.25000 0.75000 1.0000 + S 0.75000 0.25000 0.75000 1.0000 + S 0.25000 0.75000 0.25000 1.0000 diff --git a/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite.gout b/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite.gout new file mode 100644 index 0000000..72aa7cb --- /dev/null +++ b/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite.gout @@ -0,0 +1,353 @@ +******************************************************************************** +* GENERAL UTILITY LATTICE PROGRAM * +* Julian Gale * +* Curtin Institute for Computation * +* Department of Chemistry * +* Curtin University, Western Australia * +******************************************************************************** +* Version = 4.5.3 * Last modified = 19th April 2017 * +******************************************************************************** +* optimise - perform optimisation run * +* conp - constant pressure calculation * +******************************************************************************** + + Job Started at 23:05.20 24th April 2019 + + Number of CPUs = 1 + + + Total number of configurations input = 1 + +******************************************************************************** +* Input for Configuration = 1 : main-geometry * +******************************************************************************** + + Formula = Fe4S8 + + Number of irreducible atoms/shells = 12 + + + Total number atoms/shells = 12 + + Dimensionality = 3 : Bulk + + + + Cartesian lattice vectors (Angstroms) : + + 5.380000 0.000000 0.000000 + 0.000000 5.380000 0.000000 + 0.000000 0.000000 5.380000 + + Cell parameters (Angstroms/Degrees): + + a = 5.3800 alpha = 90.0000 + b = 5.3800 beta = 90.0000 + c = 5.3800 gamma = 90.0000 + + Initial cell volume = 155.720872 Angs**3 + + Temperature of configuration = 0.000 K + + Pressure of configuration = 0.000 GPa + + Fractional coordinates of asymmetric unit : + +-------------------------------------------------------------------------------- + No. Atomic x y z Charge Occupancy + Label (Frac) (Frac) (Frac) (e) (Frac) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.00000 1.000000 + 2 Fe c 0.500000 * 0.000000 * 0.500000 * 0.00000 1.000000 + 3 Fe c 0.000000 * 0.500000 * 0.500000 * 0.00000 1.000000 + 4 Fe c 0.500000 * 0.500000 * 0.000000 * 0.00000 1.000000 + 5 S c 0.338000 * 0.338000 * 0.338000 * 0.00000 1.000000 + 6 S c 0.662000 * 0.662000 * 0.662000 * 0.00000 1.000000 + 7 S c 0.162000 * 0.662000 * 0.838000 * 0.00000 1.000000 + 8 S c 0.838000 * 0.338000 * 0.162000 * 0.00000 1.000000 + 9 S c 0.662000 * 0.838000 * 0.162000 * 0.00000 1.000000 + 10 S c 0.338000 * 0.162000 * 0.838000 * 0.00000 1.000000 + 11 S c 0.838000 * 0.162000 * 0.662000 * 0.00000 1.000000 + 12 S c 0.162000 * 0.838000 * 0.338000 * 0.00000 1.000000 +-------------------------------------------------------------------------------- + + + +******************************************************************************** +* General input information * +******************************************************************************** + + Species output for all configurations : + +-------------------------------------------------------------------------------- + Species Type Atomic Atomic Charge Radii (Angs) Library + Number Mass (e) Cova Ionic VDW Symbol +-------------------------------------------------------------------------------- + Fe Core 26 55.85 0.000000 1.340 0.000 2.000 + S Core 16 32.07 0.000000 1.020 0.000 1.700 +-------------------------------------------------------------------------------- + + + Lattice summation method = Ewald (3-D) + = Parry (2-D) + = Saunders et al (1-D) + Accuracy factor for lattice sums = 12.000 + + + Time limit = Infinity + + Maximum range for interatomic potentials = 100000.000000 Angstroms + + General interatomic potentials : + +-------------------------------------------------------------------------------- +Atom Types Potential Parameter Value Units Cutoffs(Ang) + 1 2 Min / Max +-------------------------------------------------------------------------------- +Fe c Fe c Lennard Lennard-Jones A 1.0000000 eV*Ang^m 0.000 12.000 + Lennard-Jones B 1.0000000 eV*Ang^n + Exponent m 12 None + Exponent n 6 None +-------------------------------------------------------------------------------- +S c Fe c Lennard Lennard-Jones A 1.0000000 eV*Ang^m 0.000 12.000 + Lennard-Jones B 1.0000000 eV*Ang^n + Exponent m 12 None + Exponent n 6 None +-------------------------------------------------------------------------------- +S c S c Lennard Lennard-Jones A 1.0000000 eV*Ang^m 0.000 12.000 + Lennard-Jones B 1.0000000 eV*Ang^n + Exponent m 12 None + Exponent n 6 None +-------------------------------------------------------------------------------- + +******************************************************************************** +* Output for configuration 1 : main-geometry * +******************************************************************************** + + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = -0.32809466 eV + Monopole - monopole (real) = 0.00000000 eV + Monopole - monopole (recip)= 0.00000000 eV + Monopole - monopole (total)= 0.00000000 eV +-------------------------------------------------------------------------------- + Total lattice energy = -0.32809466 eV +-------------------------------------------------------------------------------- + Total lattice energy = -31.6561 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + + Number of variables = 39 + + Maximum number of calculations = 100 + Maximum Hessian update interval = 10 + Maximum step size = 1.000000000 + Maximum parameter tolerance = 0.000010000 + Maximum function tolerance = 0.000010000 + Maximum gradient tolerance = 0.001000000 + Maximum gradient component = 0.010000000 + + Symmetry not applied to optimisation + + Cell parameters to be optimised using strains + + Newton-Raphson optimiser to be used + + BFGS hessian update to be used + + Start of bulk optimisation : + + Cycle: 0 Energy: -0.328095 Gnorm: 0.028992 CPU: 0.010 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = -0.999931 + Cycle: 1 Energy: -8.810495 Gnorm: 0.583731 CPU: 0.023 + ** Hess reset due to cos < rst + ** Cos = -0.999931 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = -0.948917 + Cycle: 2 Energy: -13.119791 Gnorm: 0.410617 CPU: 0.052 + ** Hess reset due to cos < rst + ** Cos = -0.948917 + ** Hess reset due to cncadd and drop + ** Hessian calculated ** + ** Cosine = 0.317663 + Cycle: 3 Energy: -13.589078 Gnorm: 0.031284 CPU: 0.076 + ** Cosine = -0.497736 + ** Hess reset due to cos < rst + ** Cos = -0.497736 + ** Hessian calculated ** + ** Cosine = 0.975299 + Cycle: 4 Energy: -13.591125 Gnorm: 0.019128 CPU: 0.104 + ** Cosine = 0.959836 + Cycle: 5 Energy: -13.613415 Gnorm: 0.055161 CPU: 0.128 + ** Trimming pvect back + ** Cosine = -0.822546 + ** Hess reset due to cos < rst + ** Cos = -0.822546 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = 0.962038 + Cycle: 6 Energy: -13.619107 Gnorm: 0.054284 CPU: 0.154 + ** Trimming pvect back + ** Cosine = 0.863704 + Cycle: 7 Energy: -13.707890 Gnorm: 0.157142 CPU: 0.177 + ** Trimming pvect back + ** Cosine = -0.574692 + ** Hess reset due to cos < rst + ** Cos = -0.574692 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = 0.957682 + Cycle: 8 Energy: -13.761241 Gnorm: 0.119887 CPU: 0.200 + ** Trimming pvect back + ** Cosine = 0.917330 + Cycle: 9 Energy: -14.376735 Gnorm: 0.338889 CPU: 0.226 + ** Trimming pvect back + ** Cosine = -0.769807 + ** Hess reset due to cos < rst + ** Cos = -0.769807 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = 0.914292 + Cycle: 10 Energy: -14.505541 Gnorm: 0.247571 CPU: 0.254 + ** Trimming pvect back + ** Cosine = 0.980442 + Cycle: 11 Energy: -16.922114 Gnorm: 0.326026 CPU: 0.280 + ** Trimming pvect back + ** Cosine = -0.887407 + ** Hess reset due to cos < rst + ** Cos = -0.887407 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = 0.975460 + Cycle: 12 Energy: -17.329527 Gnorm: 0.304233 CPU: 0.310 + ** Cosine = 0.782597 + Cycle: 13 Energy: -17.464666 Gnorm: 0.053875 CPU: 0.327 + ** Cosine = 0.981412 + Cycle: 14 Energy: -17.470899 Gnorm: 0.010824 CPU: 0.343 + ** Cosine = 0.857408 + **** Gmax satisfied in optimiser **** + **** Gtol satisfied in optimiser **** + Cycle: 15 Energy: -17.471131 Gnorm: 0.000142 CPU: 0.356 + ** Cosine = 0.894913 + **** Ftol satisfied in optimiser **** + **** Gmax satisfied in optimiser **** + **** Gtol satisfied in optimiser **** + **** Xtol satisfied in optimiser **** + + + **** Optimisation achieved **** + + + Final energy = -17.47113113 eV + Final Gnorm = 0.00000273 + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = -17.47113113 eV + Monopole - monopole (real) = 0.00000000 eV + Monopole - monopole (recip)= 0.00000000 eV + Monopole - monopole (total)= 0.00000000 eV +-------------------------------------------------------------------------------- + Total lattice energy = -17.47113113 eV +-------------------------------------------------------------------------------- + Total lattice energy = -1685.6971 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + Final fractional coordinates of atoms : + +-------------------------------------------------------------------------------- + No. Atomic x y z Radius + Label (Frac) (Frac) (Frac) (Angs) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.000000 + 2 Fe c 0.500000 1.000000 0.500000 0.000000 + 3 Fe c 1.000000 0.500000 0.500000 0.000000 + 4 Fe c 0.500000 0.500000 0.000000 0.000000 + 5 S c 0.250000 0.250000 0.250000 0.000000 + 6 S c 0.750000 0.750000 0.750000 0.000000 + 7 S c 0.250000 0.750000 0.750000 0.000000 + 8 S c 0.750000 0.250000 0.250000 0.000000 + 9 S c 0.750000 0.750000 0.250000 0.000000 + 10 S c 0.250000 0.250000 0.750000 0.000000 + 11 S c 0.750000 0.250000 0.750000 0.000000 + 12 S c 0.250000 0.750000 0.250000 0.000000 +-------------------------------------------------------------------------------- + + Final Cartesian lattice vectors (Angstroms) : + + 2.455770 -0.000000 0.000000 + -0.000000 2.455770 -0.000000 + 0.000000 -0.000000 2.455770 + + + Final cell parameters and derivatives : + +-------------------------------------------------------------------------------- + a 2.455770 Angstrom dE/de1(xx) 0.000052 eV/strain + b 2.455770 Angstrom dE/de2(yy) 0.000052 eV/strain + c 2.455770 Angstrom dE/de3(zz) 0.000052 eV/strain + alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain + beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain + gamma 90.000000 Degrees dE/de6(xy) -0.000000 eV/strain +-------------------------------------------------------------------------------- + + Primitive cell volume = 14.810278 Angs**3 + + Density of cell = 53.814319 g/cm**3 + + Non-primitive cell volume = 14.810278 Angs**3 + + + Final internal derivatives : + +-------------------------------------------------------------------------------- + No. Atomic a b c Radius + Label (eV) (eV) (eV) (eV/Angs) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.000000 + 2 Fe c -0.000000 -0.000000 0.000000 0.000000 + 3 Fe c -0.000000 0.000000 -0.000000 0.000000 + 4 Fe c -0.000000 0.000000 0.000000 0.000000 + 5 S c -0.000012 -0.000012 -0.000012 0.000000 + 6 S c 0.000012 0.000012 0.000012 0.000000 + 7 S c 0.000012 0.000012 -0.000012 0.000000 + 8 S c -0.000012 -0.000012 0.000012 0.000000 + 9 S c 0.000012 -0.000012 0.000012 0.000000 + 10 S c -0.000012 0.000012 -0.000012 0.000000 + 11 S c -0.000012 0.000012 0.000012 0.000000 + 12 S c 0.000012 -0.000012 -0.000012 0.000000 +-------------------------------------------------------------------------------- + Maximum abs 0.000012 0.000012 0.000012 0.000000 +-------------------------------------------------------------------------------- + + + Time to end of optimisation = 0.3696 seconds + + + Peak dynamic memory used = 0.54 MB + + + Timing analysis for GULP : + +-------------------------------------------------------------------------------- + Task / Subroutine Time (Seconds) +-------------------------------------------------------------------------------- + Calculation of real space energy and derivatives 0.3564 + Calculation of matrix inversion 0.0006 + Global summation overhead 0.0002 +-------------------------------------------------------------------------------- + Total CPU time 0.3700 +-------------------------------------------------------------------------------- + + + CIF file written as output.cif + + + Job Finished at 23:05.21 24th April 2019 + diff --git a/aiida_crystal17/tests/gulp_output_files/single_lj_pyrite.gout b/aiida_crystal17/tests/gulp_output_files/single_lj_pyrite.gout new file mode 100644 index 0000000..903b586 --- /dev/null +++ b/aiida_crystal17/tests/gulp_output_files/single_lj_pyrite.gout @@ -0,0 +1,155 @@ +******************************************************************************** +* GENERAL UTILITY LATTICE PROGRAM * +* Julian Gale * +* Curtin Institute for Computation * +* Department of Chemistry * +* Curtin University, Western Australia * +******************************************************************************** +* Version = 4.5.3 * Last modified = 19th April 2017 * +******************************************************************************** +* single - perform a single point run * +******************************************************************************** + + Job Started at 22:16.14 24th April 2019 + + Number of CPUs = 1 + + + Total number of configurations input = 1 + +******************************************************************************** +* Input for Configuration = 1 : main-geometry * +******************************************************************************** + + Formula = Fe4S8 + + Number of irreducible atoms/shells = 12 + + + Total number atoms/shells = 12 + + Dimensionality = 3 : Bulk + + + + Cartesian lattice vectors (Angstroms) : + + 5.380000 0.000000 0.000000 + 0.000000 5.380000 0.000000 + 0.000000 0.000000 5.380000 + + Cell parameters (Angstroms/Degrees): + + a = 5.3800 alpha = 90.0000 + b = 5.3800 beta = 90.0000 + c = 5.3800 gamma = 90.0000 + + Initial cell volume = 155.720872 Angs**3 + + Temperature of configuration = 0.000 K + + Pressure of configuration = 0.000 GPa + + Fractional coordinates of asymmetric unit : + +-------------------------------------------------------------------------------- + No. Atomic x y z Charge Occupancy + Label (Frac) (Frac) (Frac) (e) (Frac) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.00000 1.000000 + 2 Fe c 0.500000 0.000000 0.500000 0.00000 1.000000 + 3 Fe c 0.000000 0.500000 0.500000 0.00000 1.000000 + 4 Fe c 0.500000 0.500000 0.000000 0.00000 1.000000 + 5 S c 0.338000 0.338000 0.338000 0.00000 1.000000 + 6 S c 0.662000 0.662000 0.662000 0.00000 1.000000 + 7 S c 0.162000 0.662000 0.838000 0.00000 1.000000 + 8 S c 0.838000 0.338000 0.162000 0.00000 1.000000 + 9 S c 0.662000 0.838000 0.162000 0.00000 1.000000 + 10 S c 0.338000 0.162000 0.838000 0.00000 1.000000 + 11 S c 0.838000 0.162000 0.662000 0.00000 1.000000 + 12 S c 0.162000 0.838000 0.338000 0.00000 1.000000 +-------------------------------------------------------------------------------- + + + +******************************************************************************** +* General input information * +******************************************************************************** + + Species output for all configurations : + +-------------------------------------------------------------------------------- + Species Type Atomic Atomic Charge Radii (Angs) Library + Number Mass (e) Cova Ionic VDW Symbol +-------------------------------------------------------------------------------- + Fe Core 26 55.85 0.000000 1.340 0.000 2.000 + S Core 16 32.07 0.000000 1.020 0.000 1.700 +-------------------------------------------------------------------------------- + + + Lattice summation method = Ewald (3-D) + = Parry (2-D) + = Saunders et al (1-D) + Accuracy factor for lattice sums = 12.000 + + + Time limit = Infinity + + Maximum range for interatomic potentials = 100000.000000 Angstroms + + General interatomic potentials : + +-------------------------------------------------------------------------------- +Atom Types Potential Parameter Value Units Cutoffs(Ang) + 1 2 Min / Max +-------------------------------------------------------------------------------- +Fe c Fe c Lennard Lennard-Jones A 1.0000000 eV*Ang^m 0.000 12.000 + Lennard-Jones B 1.0000000 eV*Ang^n + Exponent m 12 None + Exponent n 6 None +-------------------------------------------------------------------------------- +S c Fe c Lennard Lennard-Jones A 1.0000000 eV*Ang^m 0.000 12.000 + Lennard-Jones B 1.0000000 eV*Ang^n + Exponent m 12 None + Exponent n 6 None +-------------------------------------------------------------------------------- +S c S c Lennard Lennard-Jones A 1.0000000 eV*Ang^m 0.000 12.000 + Lennard-Jones B 1.0000000 eV*Ang^n + Exponent m 12 None + Exponent n 6 None +-------------------------------------------------------------------------------- + +******************************************************************************** +* Output for configuration 1 : main-geometry * +******************************************************************************** + + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = -0.32809466 eV + Monopole - monopole (real) = 0.00000000 eV + Monopole - monopole (recip)= 0.00000000 eV + Monopole - monopole (total)= 0.00000000 eV +-------------------------------------------------------------------------------- + Total lattice energy = -0.32809466 eV +-------------------------------------------------------------------------------- + Total lattice energy = -31.6561 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + Peak dynamic memory used = 0.50 MB + + + Timing analysis for GULP : + +-------------------------------------------------------------------------------- + Task / Subroutine Time (Seconds) +-------------------------------------------------------------------------------- + Calculation of real space energy and derivatives 0.0007 +-------------------------------------------------------------------------------- + Total CPU time 0.0109 +-------------------------------------------------------------------------------- + + + Job Finished at 22:16.14 24th April 2019 + diff --git a/aiida_crystal17/tests/gulp_output_files/single_reaxff_pyrite.gout b/aiida_crystal17/tests/gulp_output_files/single_reaxff_pyrite.gout new file mode 100644 index 0000000..6fe5fd1 --- /dev/null +++ b/aiida_crystal17/tests/gulp_output_files/single_reaxff_pyrite.gout @@ -0,0 +1,566 @@ +******************************************************************************** +* GENERAL UTILITY LATTICE PROGRAM * +* Julian Gale * +* Curtin Institute for Computation * +* Department of Chemistry * +* Curtin University, Western Australia * +******************************************************************************** +* Version = 4.5.3 * Last modified = 19th April 2017 * +******************************************************************************** + + ReaxFF: Bond order cutoffs: + + Species number = 1 4.04098 + Species number = 2 4.04098 + + +* single - perform a single point run * +******************************************************************************** + + Job Started at 11:19.22 24th September 2018 + + Number of CPUs = 1 + + + Total number of configurations input = 1 + +******************************************************************************** +* Input for Configuration = 1 : main-geometry * +******************************************************************************** + + Formula = Fe4S8 + + Number of irreducible atoms/shells = 2 + + + Total number atoms/shells = 12 + + Dimensionality = 3 : Bulk + + + Cell type = Cubic + + Number of symmetry operators = 24 + +-------------------------------------------------------------------------------- + Operator : Rotation matrix : Translation vector +-------------------------------------------------------------------------------- + 1 1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.000000 + 2 -1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.000000 + 3 -1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.500000 + 4 1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.500000 + 5 1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.000000 + 6 -1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.000000 + 7 -1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.500000 + 8 1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.500000 + 9 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000000 0.000000 + 10 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.000000 + -1.000000 0.000000 0.000000 0.000000 + 11 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.500000 + 1.000000 0.000000 0.000000 0.000000 + 12 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.500000 + -1.000000 0.000000 0.000000 0.000000 + 13 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.500000 + -1.000000 0.000000 0.000000 0.500000 + 14 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.500000 + 1.000000 0.000000 0.000000 0.500000 + 15 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.000000 + -1.000000 0.000000 0.000000 0.500000 + 16 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.000000 + 1.000000 0.000000 0.000000 0.500000 + 17 0.000000 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.000000 + 18 0.000000 0.000000 -1.000000 0.000000 + -1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.000000 + 19 0.000000 0.000000 -1.000000 0.000000 + -1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.500000 + 20 0.000000 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.500000 + 21 0.000000 0.000000 1.000000 0.500000 + -1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.500000 + 22 0.000000 0.000000 -1.000000 0.500000 + 1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.500000 + 23 0.000000 0.000000 -1.000000 0.500000 + 1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.000000 + 24 0.000000 0.000000 1.000000 0.500000 + -1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.000000 +-------------------------------------------------------------------------------- + + Cartesian lattice vectors (Angstroms) : + + 5.380000 0.000000 0.000000 + 0.000000 5.380000 0.000000 + 0.000000 0.000000 5.380000 + + Cell parameters (Angstroms/Degrees): + + a = 5.3800 alpha = 90.0000 + b = 5.3800 beta = 90.0000 + c = 5.3800 gamma = 90.0000 + + Initial cell volume = 155.720872 Angs**3 + + Temperature of configuration = 0.000 K + + Pressure of configuration = 0.000 GPa + + Fractional coordinates of asymmetric unit : + +-------------------------------------------------------------------------------- + No. Atomic x y z Charge Occupancy + Label (Frac) (Frac) (Frac) (e) (Frac) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.00000 1.000000 + 2 S c 0.338000 0.338000 0.338000 0.00000 1.000000 +-------------------------------------------------------------------------------- + + + +******************************************************************************** +* General input information * +******************************************************************************** + + Species output for all configurations : + +-------------------------------------------------------------------------------- + Species Type Atomic Atomic Charge Radii (Angs) Library + Number Mass (e) Cova Ionic VDW Symbol +-------------------------------------------------------------------------------- + Fe Core 26 55.85 0.000000 1.340 0.000 2.000 + S Core 16 32.07 0.000000 1.020 0.000 1.700 +-------------------------------------------------------------------------------- + + + Lattice summation method = Ewald (3-D) + = Parry (2-D) + = Saunders et al (1-D) + Accuracy factor for lattice sums = 12.000 + + + Time limit = Infinity + + ReaxFF: Bond order cutoffs: + + Species number = 1 4.04098 + Species number = 2 4.04098 + + + + Maximum range for interatomic potentials = 100000.000000 Angstroms + + ReaxFF forcefield to be used + + ReaxFF Coulomb cutoff = 10.0000 Ang + ReaxFF VDW cutoff = 10.0000 Ang + ReaxFF H-bond cutoff = 7.5000 Ang + + ReaxFF pairwise bond order threshold = 0.00100000000000 + ReaxFF angle/torsion bond order threshold = 0.00100000000000 + ReaxFF bond order double product threshold = 0.00000100000000 + ReaxFF bond order triple product threshold = 0.00000000000000 + ReaxFF hydrogen-bond bond order threshold = 0.01000000000000 + + +******************************************************************************** +* Output for configuration 1 : main-geometry * +******************************************************************************** + + + Increasing maxneigh to 26 + + ReaxFF: Delta and Bond Order prime: + + 1 2.764770 2 0.0024 2 0.0024 2 0.0024 2 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.2404 6 0.2404 7 0.0108 7 0.8651 8 0.8651 8 0.0108 + 9 0.0108 9 0.8651 10 0.8651 10 0.0108 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 2 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.2404 8 0.2404 + 9 0.8651 9 0.0108 10 0.0108 10 0.8651 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 3 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.0108 7 0.8651 + 8 0.8651 8 0.0108 9 0.2404 10 0.2404 11 0.8651 11 0.0108 + 12 0.0108 12 0.8651 + 4 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 3 0.0024 3 0.0024 3 0.0024 3 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.8651 7 0.0108 + 8 0.0108 8 0.8651 9 0.0108 9 0.8651 10 0.8651 10 0.0108 + 11 0.2404 12 0.2404 + 5 2.093572 1 0.2404 2 0.8651 2 0.0108 3 0.8651 3 0.0108 4 0.8651 + 4 0.0108 6 0.0873 7 0.0097 7 0.0097 8 0.1800 8 0.1800 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 6 2.093572 1 0.2404 2 0.0108 2 0.8651 3 0.0108 3 0.8651 4 0.0108 + 4 0.8651 5 0.0873 7 0.1800 7 0.1800 8 0.0097 8 0.0097 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 7 2.093572 1 0.0108 1 0.8651 2 0.2404 3 0.0108 3 0.8651 4 0.8651 + 4 0.0108 5 0.0097 5 0.0097 6 0.1800 6 0.1800 8 0.0873 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 8 2.093572 1 0.8651 1 0.0108 2 0.2404 3 0.8651 3 0.0108 4 0.0108 + 4 0.8651 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.0873 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 9 2.093572 1 0.0108 1 0.8651 2 0.8651 2 0.0108 3 0.2404 4 0.0108 + 4 0.8651 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 10 0.0873 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 10 2.093572 1 0.8651 1 0.0108 2 0.0108 2 0.8651 3 0.2404 4 0.8651 + 4 0.0108 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.0873 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 11 2.093572 1 0.0108 1 0.8651 2 0.0108 2 0.8651 3 0.8651 3 0.0108 + 4 0.2404 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 9 0.0097 9 0.0097 10 0.1800 + 10 0.1800 12 0.0873 + 12 2.093572 1 0.8651 1 0.0108 2 0.8651 2 0.0108 3 0.0108 3 0.8651 + 4 0.2404 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.1800 9 0.1800 10 0.0097 + 10 0.0097 11 0.0873 + + ReaxFF: Bond Order sigma prime: + + 1 2 0.0024 2 0.0024 2 0.0024 2 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.2404 6 0.2404 7 0.0108 7 0.8651 8 0.8651 8 0.0108 + 9 0.0108 9 0.8651 10 0.8651 10 0.0108 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 2 1 0.0024 1 0.0024 1 0.0024 1 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.2404 8 0.2404 + 9 0.8651 9 0.0108 10 0.0108 10 0.8651 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 3 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.0108 7 0.8651 + 8 0.8651 8 0.0108 9 0.2404 10 0.2404 11 0.8651 11 0.0108 + 12 0.0108 12 0.8651 + 4 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 3 0.0024 3 0.0024 3 0.0024 3 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.8651 7 0.0108 + 8 0.0108 8 0.8651 9 0.0108 9 0.8651 10 0.8651 10 0.0108 + 11 0.2404 12 0.2404 + 5 1 0.2404 2 0.8651 2 0.0108 3 0.8651 3 0.0108 4 0.8651 + 4 0.0108 6 0.0873 7 0.0097 7 0.0097 8 0.1800 8 0.1800 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 6 1 0.2404 2 0.0108 2 0.8651 3 0.0108 3 0.8651 4 0.0108 + 4 0.8651 5 0.0873 7 0.1800 7 0.1800 8 0.0097 8 0.0097 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 7 1 0.0108 1 0.8651 2 0.2404 3 0.0108 3 0.8651 4 0.8651 + 4 0.0108 5 0.0097 5 0.0097 6 0.1800 6 0.1800 8 0.0873 + 9 0.0097 9 0.0097 10 0.1800 10 0.1800 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 8 1 0.8651 1 0.0108 2 0.2404 3 0.8651 3 0.0108 4 0.0108 + 4 0.8651 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.0873 + 9 0.1800 9 0.1800 10 0.0097 10 0.0097 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 9 1 0.0108 1 0.8651 2 0.8651 2 0.0108 3 0.2404 4 0.0108 + 4 0.8651 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 10 0.0873 11 0.0097 11 0.0097 + 12 0.1800 12 0.1800 + 10 1 0.8651 1 0.0108 2 0.0108 2 0.8651 3 0.2404 4 0.8651 + 4 0.0108 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.0873 11 0.1800 11 0.1800 + 12 0.0097 12 0.0097 + 11 1 0.0108 1 0.8651 2 0.0108 2 0.8651 3 0.8651 3 0.0108 + 4 0.2404 5 0.0097 5 0.0097 6 0.1800 6 0.1800 7 0.0097 + 7 0.0097 8 0.1800 8 0.1800 9 0.0097 9 0.0097 10 0.1800 + 10 0.1800 12 0.0873 + 12 1 0.8651 1 0.0108 2 0.8651 2 0.0108 3 0.0108 3 0.8651 + 4 0.2404 5 0.1800 5 0.1800 6 0.0097 6 0.0097 7 0.1800 + 7 0.1800 8 0.0097 8 0.0097 9 0.1800 9 0.1800 10 0.0097 + 10 0.0097 11 0.0873 + + ReaxFF: Bond Order pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + ReaxFF: Bond Order pi-pi prime: + + 1 2 0.0000 2 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 2 1 0.0000 1 0.0000 1 0.0000 1 0.0000 3 0.0000 3 0.0000 + 3 0.0000 3 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 3 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 4 0.0000 4 0.0000 4 0.0000 4 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 4 1 0.0000 1 0.0000 1 0.0000 1 0.0000 2 0.0000 2 0.0000 + 2 0.0000 2 0.0000 3 0.0000 3 0.0000 3 0.0000 3 0.0000 + 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 7 0.0000 + 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 10 0.0000 + 11 0.0000 12 0.0000 + 5 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 6 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 6 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 7 0.0000 7 0.0000 8 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 7 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 8 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 8 1 0.0000 1 0.0000 2 0.0000 3 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 9 0.0000 9 0.0000 10 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 9 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 10 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 10 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 4 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 11 0.0000 11 0.0000 + 12 0.0000 12 0.0000 + 11 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 12 0.0000 + 12 1 0.0000 1 0.0000 2 0.0000 2 0.0000 3 0.0000 3 0.0000 + 4 0.0000 5 0.0000 5 0.0000 6 0.0000 6 0.0000 7 0.0000 + 7 0.0000 8 0.0000 8 0.0000 9 0.0000 9 0.0000 10 0.0000 + 10 0.0000 11 0.0000 + + + + ReaxFF: Delta and Bond Order: + + 1 2.764770 2 0.0024 2 0.0024 2 0.0024 2 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.2404 6 0.2404 7 0.0108 7 0.8651 8 0.8651 8 0.0108 + 9 0.0108 9 0.8651 10 0.8651 10 0.0108 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 2 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 3 0.0024 3 0.0024 + 3 0.0024 3 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.2404 8 0.2404 + 9 0.8651 9 0.0108 10 0.0108 10 0.8651 11 0.0108 11 0.8651 + 12 0.8651 12 0.0108 + 3 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 4 0.0024 4 0.0024 4 0.0024 4 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.0108 7 0.8651 + 8 0.8651 8 0.0108 9 0.2404 10 0.2404 11 0.8651 11 0.0108 + 12 0.0108 12 0.8651 + 4 2.764770 1 0.0024 1 0.0024 1 0.0024 1 0.0024 2 0.0024 2 0.0024 + 2 0.0024 2 0.0024 3 0.0024 3 0.0024 3 0.0024 3 0.0024 + 5 0.8651 5 0.0108 6 0.0108 6 0.8651 7 0.8651 7 0.0108 + 8 0.0108 8 0.8651 9 0.0108 9 0.8651 10 0.8651 10 0.0108 + 11 0.2404 12 0.2404 + 5 1.466869 1 0.2404 2 0.8651 2 0.0108 3 0.8651 3 0.0108 4 0.8651 + 4 0.0108 6 0.0426 7 0.0048 7 0.0048 8 0.0879 8 0.0879 + 9 0.0048 9 0.0048 10 0.0879 10 0.0879 11 0.0048 11 0.0048 + 12 0.0879 12 0.0879 + 6 1.466869 1 0.2404 2 0.0108 2 0.8651 3 0.0108 3 0.8651 4 0.0108 + 4 0.8651 5 0.0426 7 0.0879 7 0.0879 8 0.0048 8 0.0048 + 9 0.0879 9 0.0879 10 0.0048 10 0.0048 11 0.0879 11 0.0879 + 12 0.0048 12 0.0048 + 7 1.466869 1 0.0108 1 0.8651 2 0.2404 3 0.0108 3 0.8651 4 0.8651 + 4 0.0108 5 0.0048 5 0.0048 6 0.0879 6 0.0879 8 0.0426 + 9 0.0048 9 0.0048 10 0.0879 10 0.0879 11 0.0048 11 0.0048 + 12 0.0879 12 0.0879 + 8 1.466869 1 0.8651 1 0.0108 2 0.2404 3 0.8651 3 0.0108 4 0.0108 + 4 0.8651 5 0.0879 5 0.0879 6 0.0048 6 0.0048 7 0.0426 + 9 0.0879 9 0.0879 10 0.0048 10 0.0048 11 0.0879 11 0.0879 + 12 0.0048 12 0.0048 + 9 1.466869 1 0.0108 1 0.8651 2 0.8651 2 0.0108 3 0.2404 4 0.0108 + 4 0.8651 5 0.0048 5 0.0048 6 0.0879 6 0.0879 7 0.0048 + 7 0.0048 8 0.0879 8 0.0879 10 0.0426 11 0.0048 11 0.0048 + 12 0.0879 12 0.0879 + 10 1.466869 1 0.8651 1 0.0108 2 0.0108 2 0.8651 3 0.2404 4 0.8651 + 4 0.0108 5 0.0879 5 0.0879 6 0.0048 6 0.0048 7 0.0879 + 7 0.0879 8 0.0048 8 0.0048 9 0.0426 11 0.0879 11 0.0879 + 12 0.0048 12 0.0048 + 11 1.466869 1 0.0108 1 0.8651 2 0.0108 2 0.8651 3 0.8651 3 0.0108 + 4 0.2404 5 0.0048 5 0.0048 6 0.0879 6 0.0879 7 0.0048 + 7 0.0048 8 0.0879 8 0.0879 9 0.0048 9 0.0048 10 0.0879 + 10 0.0879 12 0.0426 + 12 1.466869 1 0.8651 1 0.0108 2 0.8651 2 0.0108 3 0.0108 3 0.8651 + 4 0.2404 5 0.0879 5 0.0879 6 0.0048 6 0.0048 7 0.0879 + 7 0.0879 8 0.0048 8 0.0048 9 0.0879 9 0.0879 10 0.0048 + 10 0.0048 11 0.0426 + + ReaxFF: Delta lone pair: + + 1 1.000000 + 2 1.000000 + 3 1.000000 + 4 1.000000 + 5 0.999998 + 6 0.999998 + 7 0.999998 + 8 0.999998 + 9 0.999998 + 10 0.999998 + 11 0.999998 + 12 0.999998 + + + ReaxFF : Energy contributions: + + E(bond) = -78.23660866 eV = -1804.1674905 kcal + E(bpen) = 0.00000000 eV = 0.0000000 kcal + E(lonepair) = 1.21399347 eV = 27.9951750 kcal + E(over) = 12.78993990 eV = 294.9411301 kcal + E(under) = 0.00000000 eV = 0.0000000 kcal + E(val) = 16.69159999 eV = 384.9149723 kcal + E(pen) = 0.00000000 eV = 0.0000000 kcal + E(coa) = 0.00000000 eV = 0.0000000 kcal + E(tors) = 2.37222583 eV = 54.7044766 kcal + E(conj) = 0.00000000 eV = 0.0000000 kcal + E(hb) = 0.00000000 eV = 0.0000000 kcal + E(vdw) = 6.41369507 eV = 147.9023739 kcal + E(coulomb) = -3.34422152 eV = -77.1190860 kcal + E(self) = -0.10608718 eV = -2.4464129 kcal + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = 0.00000000 eV + ReaxFF force field = -42.20546311 eV + Monopole - monopole (real) = 0.00000000 eV + Monopole - monopole (recip)= 0.00000000 eV + Monopole - monopole (total)= 0.00000000 eV +-------------------------------------------------------------------------------- + Total lattice energy = -42.20546311 eV +-------------------------------------------------------------------------------- + Total lattice energy = -4072.1820 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + + Final charges from ReaxFF : + +-------------------------------------------------------------------------------- + Atom no. Atomic No. Charge +-------------------------------------------------------------------------------- + 1 26 0.3597069 + 2 26 0.3597069 + 3 26 0.3597069 + 4 26 0.3597069 + 5 16 -0.1798535 + 6 16 -0.1798535 + 7 16 -0.1798535 + 8 16 -0.1798535 + 9 16 -0.1798535 + 10 16 -0.1798535 + 11 16 -0.1798535 + 12 16 -0.1798535 +-------------------------------------------------------------------------------- + + + Peak dynamic memory used = 0.52 MB + + + Timing analysis for GULP : + +-------------------------------------------------------------------------------- + Task / Subroutine Time (Seconds) +-------------------------------------------------------------------------------- + Calculation of reaxFF energy and derivatives 0.0090 + Electronegativity equalisation 0.0012 + Symmetry generation of equivalent positions 0.0005 +-------------------------------------------------------------------------------- + Total CPU time 0.0197 +-------------------------------------------------------------------------------- + + + Job Finished at 11:19.22 24th September 2018 + diff --git a/aiida_crystal17/tests/mock_gulp.py b/aiida_crystal17/tests/mock_gulp.py new file mode 100644 index 0000000..661e4d7 --- /dev/null +++ b/aiida_crystal17/tests/mock_gulp.py @@ -0,0 +1,92 @@ +#!/usr/bin/env python +""" +this is a mock version of gulp (v4.5.3), +which compares an input file to a hash, +and writes an appropriate outputfile to stdoout + +to create a hashkey: + +.. code-block:: python + + import hashlib + input_path = 'path/to/input.d12' + with open(input_path, "rb") as f: + hashkey = hashlib.md5(f.read()).hexdigest() + hashkey + +""" +import hashlib +import os +import sys +from shutil import copyfile + +import aiida_crystal17.tests as tests + +# map of input file hashes to output files +hash_map = { + "95db701a89083842f917418f7cf59f3d": { + "output": [("single_lj_pyrite.gout", ".gout", None)] + }, + "1f639518b936001e435bf032e2f764fe": { + "output": [("optimize_lj_pyrite.gout", ".gout", None), + ("optimize_lj_pyrite.cif", ".cif", "output")] + }, + "ec39b0c69c6ef97d2a701f86054702ee": { + "stdout": None, + "output": [("opt_reaxff_pyrite.gout", ".gout", None), + ("opt_reaxff_pyrite.cif", ".cif", "output")]}, + "57649b5ce90996cd71e233e2509068b7": { + "stdout": None, + "output": [("single_reaxff_pyrite.gout", ".gout", None)]}, +} + + +def main(sys_args=None): + + if sys_args is None: + sys_args = sys.argv[1:] + + if len(sys_args) < 1: + raise ValueError("no input name given (as 1st argument)") + + if sys_args[0] == "--test": + # this used in the conda recipe, to test the executable is present + return + + # script_path = os.path.dirname(os.path.realpath(__file__)) + test_path = os.path.dirname(tests.__file__) + # runcry17 requires input file name without extension as first arg + input_name = sys_args[0] + + with open(input_name + ".gin", "rb") as f: + content = f.read() + # hashkey = hashlib.md5(content).digest() + hashkey = hashlib.md5(content).hexdigest() + + if str(hashkey) not in hash_map: + raise IOError( + "contents of {0} not in hash list, hashkey: {1}".format( + os.path.basename(input_name + ".gin"), str(hashkey))) + + outfiles = hash_map[hashkey] + + for inname, outext, outname in outfiles.get("output", []): + src = os.path.join(test_path, "gulp_output_files", inname) + if outname is None: + dst = os.path.join(".", input_name + outext) + else: + dst = os.path.join(".", outname + outext) + copyfile(src, dst) + + if outfiles.get("stdout", None) is None: + sys.stdout.write( + "running mock gulp for input arg: {}".format(input_name)) + else: + outpath = os.path.join( + test_path, "gulp_output_files", outfiles["stdout"]) + with open(outpath) as f: + sys.stdout.write(f.read()) + + +if __name__ == "__main__": + main() diff --git a/aiida_crystal17/tests/mock_runcry17.py b/aiida_crystal17/tests/mock_runcry17.py index a821b09..828c0a8 100644 --- a/aiida_crystal17/tests/mock_runcry17.py +++ b/aiida_crystal17/tests/mock_runcry17.py @@ -22,28 +22,26 @@ import aiida_crystal17.tests as tests -stdoutfiles = { - "f6090e9f0da6098e612cd26cb2f11620": None, - "4bfb50cb82980b82aabc6eb00e17f62c": None, - "ff77b996a5081e64ab2e9970c6cd15cb": None, - "a7bfd39835be4b6730b0df448f5f6a79": None, - "5d14a77cb27ee21ad5d151ff3769c094": None, - "2eae63d662d8518376a208892be07b1d": None -} - -additional_files = { - "f6090e9f0da6098e612cd26cb2f11620": - [("mgo_sto3g_scf.crystal.out", ".out")], - "4bfb50cb82980b82aabc6eb00e17f62c": - [("mgo_sto3g_external.crystal.out", ".out")], - "ff77b996a5081e64ab2e9970c6cd15cb": - [('mgo_sto3g_external.crystal.out', ".out")], - "a7bfd39835be4b6730b0df448f5f6a79": - [("mgo_sto3g_opt.crystal.out", ".out")], - "5d14a77cb27ee21ad5d151ff3769c094": - [('nio_sto3g_afm.crystal.out', ".out")], - "2eae63d662d8518376a208892be07b1d": - [('nio_sto3g_afm_opt.crystal.out', ".out")] +# map of input file hashes to output files +hash_map = { + "f6090e9f0da6098e612cd26cb2f11620": { + "stdout": None, + "output": [("mgo_sto3g_scf.crystal.out", ".out")]}, + "4bfb50cb82980b82aabc6eb00e17f62c": { + "stdout": None, + "output": [("mgo_sto3g_external.crystal.out", ".out")]}, + "ff77b996a5081e64ab2e9970c6cd15cb": { + "stdout": None, + "output": [('mgo_sto3g_external.crystal.out', ".out")]}, + "a7bfd39835be4b6730b0df448f5f6a79": { + "stdout": None, + "output": [("mgo_sto3g_opt.crystal.out", ".out")]}, + "5d14a77cb27ee21ad5d151ff3769c094": { + "stdout": None, + "output": [('nio_sto3g_afm.crystal.out', ".out")]}, + "2eae63d662d8518376a208892be07b1d": { + "stdout": None, + "output": [('nio_sto3g_afm_opt.crystal.out', ".out")]}, } @@ -69,21 +67,23 @@ def main(sys_args=None): # hashkey = hashlib.md5(content).digest() hashkey = hashlib.md5(content).hexdigest() - if str(hashkey) not in stdoutfiles: + if str(hashkey) not in hash_map: raise IOError( "contents of {0} not in hash list, hashkey: {1}\n{2}".format( os.path.basename(input_name + ".d12"), str(hashkey), content)) - for inname, outext in additional_files.get(hashkey, []): + outfiles = hash_map[hashkey] + + for inname, outext in outfiles.get("output", []): src = os.path.join(test_path, "output_files", inname) dst = os.path.join(".", input_name + outext) copyfile(src, dst) - if stdoutfiles[hashkey] is None: + if outfiles.get("stdout", None) is None: sys.stdout.write( "running mock runcry17 for input arg: {}".format(input_name)) else: - outpath = os.path.join(test_path, "output_files", stdoutfiles[hashkey]) + outpath = os.path.join(test_path, "output_files", outfiles["stdout"]) with open(outpath) as f: sys.stdout.write(f.read()) diff --git a/aiida_crystal17/tests/utils.py b/aiida_crystal17/tests/utils.py new file mode 100644 index 0000000..53e8ff5 --- /dev/null +++ b/aiida_crystal17/tests/utils.py @@ -0,0 +1,344 @@ +from contextlib import contextmanager +import os +import sys +import distutils.spawn + +from ruamel.yaml import YAML +from ruamel.yaml.compat import StringIO +import six + + +def get_path_to_executable(executable): + """ Get path to local executable. + + :param executable: Name of executable in the $PATH variable + :type executable: str + + :return: path to executable + :rtype: str + + """ + path = None + + # issue with distutils finding scripts within the python path + # (i.e. those created by pip install) + script_path = os.path.join(os.path.dirname(sys.executable), executable) + if os.path.exists(script_path): + path = script_path + if path is None: + path = distutils.spawn.find_executable(executable) + if path is None: + raise ValueError( + "{} executable not found in PATH.".format(executable)) + + return os.path.abspath(path) + + +def get_or_create_local_computer(work_directory, name='localhost'): + """Retrieve or setup a local computer + + Parameters + ---------- + work_directory : str + path to a local directory for running computations in + name : str + name of the computer + + Returns + ------- + aiida.orm.computers.Computer + + """ + from aiida.orm import Computer + from aiida.common import NotExistent + + try: + computer = Computer.objects.get(name=name) + except NotExistent: + computer = Computer( + name=name, + hostname='localhost', + description=('localhost computer, ' + 'set up by aiida_crystal17 tests'), + transport_type='local', + scheduler_type='direct', + workdir=os.path.abspath(work_directory)) + computer.store() + computer.configure() + + return computer + + +def get_or_create_code(entry_point, computer, executable, exec_path=None): + """Setup code on localhost computer""" + from aiida.orm import Code, Computer + from aiida.common import NotExistent + + if isinstance(computer, six.string_types): + computer = Computer.objects.get(name=computer) + + try: + code = Code.objects.get( + label='{}-{}@{}'.format(entry_point, executable, computer.name)) + except NotExistent: + if exec_path is None: + exec_path = get_path_to_executable(executable) + code = Code( + input_plugin_name=entry_point, + remote_computer_exec=[computer, exec_path], + ) + code.label = '{}-{}@{}'.format( + entry_point, executable, computer.name) + code.store() + + return code + + +def get_default_metadata(max_num_machines=1, max_wallclock_seconds=1800, with_mpi=False, + num_mpiprocs_per_machine=1): + """ + Return an instance of the metadata dictionary with the minimally required parameters + for a CalcJob and set to default values unless overridden + + :param max_num_machines: set the number of nodes, default=1 + :param max_wallclock_seconds: set the maximum number of wallclock seconds, default=1800 + :param with_mpi: whether to run the calculation with MPI enabled + :param num_mpiprocs_per_machine: set the number of cpus per node, default=1 + + :rtype: dict + """ + return { + 'options': { + 'resources': { + 'num_machines': int(max_num_machines), + 'num_mpiprocs_per_machine': int(num_mpiprocs_per_machine) + }, + 'max_wallclock_seconds': int(max_wallclock_seconds), + 'withmpi': with_mpi, + }} + + +class AiidaTestApp(object): + def __init__(self, work_directory, executable_map, environment=None): + """a class providing methods for testing purposes + + Parameters + ---------- + work_directory : str + path to a local work directory (used when creating computers) + executable_map : dict + mapping of computation entry points to the executable name + environment : None or aiida.manage.fixtures.FixtureManager + manager of a temporary AiiDA environment + + """ + self._environment = environment + self._work_directory = work_directory + self._executables = executable_map + + @property + def work_directory(self): + """return path to the work directory""" + return self._work_directory + + @property + def environment(self): + """return manager of a temporary AiiDA environment""" + return self._environment + + def get_or_create_computer(self, name='localhost'): + """Setup localhost computer""" + return get_or_create_local_computer(self.work_directory, name) + + def get_or_create_code(self, entry_point, computer_name='localhost'): + """Setup code on localhost computer""" + + computer = self.get_or_create_computer(computer_name) + + try: + executable = self._executables[entry_point] + except KeyError: + raise KeyError( + "Entry point {} not recognized. Allowed values: {}".format( + entry_point, self._executables.keys())) + + return get_or_create_code(entry_point, computer, executable) + + @staticmethod + def get_default_metadata(max_num_machines=1, max_wallclock_seconds=1800, with_mpi=False): + return get_default_metadata(max_num_machines, max_wallclock_seconds, with_mpi) + + @staticmethod + def get_parser_cls(entry_point_name): + """load a parser class + + Parameters + ---------- + entry_point_name : str + entry point name of the parser class + + Returns + ------- + aiida.parsers.parser.Parser + + """ + from aiida.plugins import ParserFactory + return ParserFactory(entry_point_name) + + @staticmethod + def get_data_node(entry_point_name, **kwargs): + """load a data node instance + + Parameters + ---------- + entry_point_name : str + entry point name of the data node class + + Returns + ------- + aiida.orm.nodes.data.Data + + """ + from aiida.plugins import DataFactory + return DataFactory(entry_point_name)(**kwargs) + + @staticmethod + def get_calc_cls(entry_point_name): + """load a data node class + + Parameters + ---------- + entry_point_name : str + entry point name of the data node class + + """ + from aiida.plugins import CalculationFactory + return CalculationFactory(entry_point_name) + + def generate_calcjob_node(self, entry_point_name, retrieved, + computer_name='localhost', attributes=None): + """Fixture to generate a mock `CalcJobNode` for testing parsers. + + Parameters + ---------- + entry_point_name : str + entry point name of the calculation class + retrieved : aiida.orm.FolderData + containing the file(s) to be parsed + computer_name : str + used to get or create a ``Computer``, by default 'localhost' + attributes : None or dict + any additional attributes to set on the node + + Returns + ------- + aiida.orm.CalcJobNode + instance with the `retrieved` node linked as outgoing + + """ + from aiida.common.links import LinkType + from aiida.orm import CalcJobNode + from aiida.plugins.entry_point import format_entry_point_string + + process = self.get_calc_cls(entry_point_name) + computer = self.get_or_create_computer(computer_name) + entry_point = format_entry_point_string( + 'aiida.calculations', entry_point_name) + + node = CalcJobNode(computer=computer, process_type=entry_point) + spec_options = process.spec().inputs['metadata']['options'] + # TODO post v1.0.0b2, this can be replaced with process.spec_options + node.set_options({ + k: v.default for k, v in spec_options.items() if v.has_default()}) + node.set_option('resources', {'num_machines': 1, + 'num_mpiprocs_per_machine': 1}) + node.set_option('max_wallclock_seconds', 1800) + + if attributes: + node.set_attributes(attributes) + + node.store() + + retrieved.add_incoming( + node, link_type=LinkType.CREATE, link_label='retrieved') + retrieved.store() + + return node + + @contextmanager + def sandbox_folder(self): + """AiiDA folder object context. + + Yields + ------ + aiida.common.folders.SandboxFolder + + """ + from aiida.common.folders import SandboxFolder + with SandboxFolder() as folder: + yield folder + + @staticmethod + def generate_calcinfo(entry_point_name, folder, inputs=None): + """generate a `CalcInfo` instance for testing calculation jobs. + + A new `CalcJob` process instance is instantiated, + and `prepare_for_submission` is called to populate the supplied folder, + with raw inputs. + + Parameters + ---------- + entry_point_name: str + folder: aiida.common.folders.Folder + inputs: dict or None + + """ + from aiida.engine.utils import instantiate_process + from aiida.manage.manager import get_manager + from aiida.plugins import CalculationFactory + + manager = get_manager() + runner = manager.get_runner() + + process_class = CalculationFactory(entry_point_name) + process = instantiate_process(runner, process_class, **inputs) + + calc_info = process.prepare_for_submission(folder) + + return calc_info + + @staticmethod + def check_calculation( + calc_node, expected_outgoing_labels, + error_include=(("results", "errors"), + ("results", "parser_errors"))): + """ check a calculation has completed successfully """ + from aiida.cmdline.utils.common import get_calcjob_report + exit_status = calc_node.get_attribute("exit_status") + proc_state = calc_node.get_attribute("process_state") + if exit_status != 0 or proc_state != "finished": + yaml = YAML() + stream = StringIO() + yaml.dump(calc_node.attributes, stream=stream) + message = ( + "Process Failed:\n{}".format(stream.getvalue())) + out_link_manager = calc_node.get_outgoing() + out_links = out_link_manager.all_link_labels() + message += "\noutgoing_nodes: {}".format(out_links) + for name, attribute in error_include: + if name not in out_links: + continue + value = out_link_manager.get_node_by_label( + name).get_attribute(attribute, None) + if value is None: + continue + message += "\n{}.{}: {}".format(name, attribute, value) + message += "\n\nReport:\n{}".format(get_calcjob_report(calc_node)) + raise AssertionError(message) + + link_labels = calc_node.get_outgoing().all_link_labels() + for outgoing in expected_outgoing_labels: + if outgoing not in link_labels: + raise AssertionError( + "missing outgoing node link '{}': {}".format( + outgoing, link_labels)) diff --git a/aiida_crystal17/validation/__init__.py b/aiida_crystal17/validation/__init__.py index 83e2119..ec46ace 100644 --- a/aiida_crystal17/validation/__init__.py +++ b/aiida_crystal17/validation/__init__.py @@ -69,7 +69,9 @@ def validate_against_schema(data, schema): Parameters ---------- - path: str or dict + data: dict + schema: dict or str + schema or path to schema Raises ------ diff --git a/aiida_crystal17/validation/gulp_optimize.schema.json b/aiida_crystal17/validation/gulp_optimize.schema.json new file mode 100644 index 0000000..6f99372 --- /dev/null +++ b/aiida_crystal17/validation/gulp_optimize.schema.json @@ -0,0 +1,61 @@ +{ + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "structure data required for geometry manipulation", + "type": "object", + "required": [ + "minimize", + "relax" + ], + "additionalProperties": false, + "properties": { + "title": { + "type": "string" + }, + "units": { + "type": "string", + "enum": [ + "real", + "metal" + ] + }, + "relax": { + "type": "object", + "required": [ + "type" + ], + "properties": { + "type": { + "type": "string", + "enum": [ + "conp", + "conv", + "cellonly" + ] + }, + "pressure": { + "type": "number" + } + } + }, + "minimize": { + "type": "object", + "required": [ + "style" + ], + "properties": { + "style": { + "type": "string", + "enum": [ + "cg", + "nr", + "dfp" + ] + }, + "max_iterations": { + "type": "integer", + "minimum": 1 + } + } + } + } +} \ No newline at end of file diff --git a/aiida_crystal17/validation/lj_potential.schema.json b/aiida_crystal17/validation/lj_potential.schema.json new file mode 100644 index 0000000..2bdc646 --- /dev/null +++ b/aiida_crystal17/validation/lj_potential.schema.json @@ -0,0 +1,59 @@ +{ + "$schema": "http://json-schema.org/draft-07/schema", + "description": "schema for creating GULP lennard-jones potential: E = A/r**m - B/r**n", + "type": "object", + "additionalProperties": false, + "required": ["atoms"], + "properties": { + "m": { + "description": "first exponent", + "type": "integer", + "exclusiveMinimum": 0, + "default": 12 + }, + "n": { + "description": "second exponent", + "type": "integer", + "exclusiveMinimum": 0, + "default": 6 + }, + "atoms": { + "description": "mapping or atomic symbols to parameters, e.g. 'H': {'H': {...}}", + "type": "object", + "additionalProperties": false, + "patternProperties": { + "[A-Z][a-z]?": { + "type": "object", + "additionalProperties": false, + "patternProperties": { + "[A-Z][a-z]?": { + "type": "object", + "required": ["A", "B", "rmax"], + "properties": { + "A": { + "description": "fist coefficient (in ev*Angs**m)", + "type": "number" + }, + "B": { + "description": "second coefficient (in ev*Angs**m)", + "type": "number" + }, + "rmin": { + "description": "minimum radius cut-off (Angs)", + "type": "number", + "minimum": 0, + "default": 0 + }, + "rmax": { + "description": "maximum radius cut-off (Angs)", + "type": "number", + "exclusiveMinimum": 0 + } + } + } + } + } + } + } + } +} \ No newline at end of file diff --git a/aiida_crystal17/validation/reaxff.schema.json b/aiida_crystal17/validation/reaxff.schema.json new file mode 100644 index 0000000..74bf8e6 --- /dev/null +++ b/aiida_crystal17/validation/reaxff.schema.json @@ -0,0 +1,859 @@ +{ + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Schema for ReaxFF Potential", + "required": [ + "tolerances", + "angles", + "bonds", + "descript", + "hbonds", + "off-diagonals", + "params", + "species", + "torsions" + ], + "type": "object", + "properties": { + "tolerances": { + "type": "object", + "required": [ + "anglemin", + "angleprod", + "hbondmin", + "hbonddist", + "torsionprod" + ] + }, + "bonds": { + "required": [ + "dummy1", + "idx1", + "idx2", + "reaxff2_bo1", + "reaxff2_bo2", + "reaxff2_bo3", + "reaxff2_bo4", + "reaxff2_bo5", + "reaxff2_bo6", + "reaxff2_bo7", + "reaxff2_bo8", + "reaxff2_bo9", + "reaxff2_bond1", + "reaxff2_bond2", + "reaxff2_bond3", + "reaxff2_bond4", + "reaxff2_bond5", + "reaxff2_over" + ], + "type": "object", + "properties": { + "reaxff2_bo3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bo2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bo1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bond4": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bo7": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bo6": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bo5": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bo4": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bond5": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_over": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bond3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bond2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bond1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bo8": { + "items": { + "type": "number" + }, + "type": "array" + }, + "idx2": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "idx1": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "dummy1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_bo9": { + "items": { + "type": "number" + }, + "type": "array" + } + } + }, + "off-diagonals": { + "required": [ + "idx1", + "idx2", + "reaxff2_morse1", + "reaxff2_morse2", + "reaxff2_morse3", + "reaxff2_morse4", + "reaxff2_morse5", + "reaxff2_morse6" + ], + "type": "object", + "properties": { + "reaxff2_morse1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_morse3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_morse2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_morse5": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_morse4": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff2_morse6": { + "items": { + "type": "number" + }, + "type": "array" + }, + "idx2": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "idx1": { + "items": { + "type": "integer" + }, + "type": "array" + } + } + }, + "descript": { + "type": "string" + }, + "torsions": { + "required": [ + "dummy1", + "dummy2", + "idx1", + "idx2", + "idx3", + "idx4", + "reaxff4_torsion1", + "reaxff4_torsion2", + "reaxff4_torsion3", + "reaxff4_torsion4", + "reaxff4_torsion5" + ], + "type": "object", + "properties": { + "idx3": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "reaxff4_torsion5": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff4_torsion4": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff4_torsion3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff4_torsion2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff4_torsion1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "dummy2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "idx2": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "idx1": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "dummy1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "idx4": { + "items": { + "type": "integer" + }, + "type": "array" + } + } + }, + "params": { + "required": [ + "C2-correction", + "Conjugation", + "Double bond/angle", + "Double bond/angle: overcoord 1", + "Double bond/angle: overcoord 2", + "Lower Taper-radius", + "Not used 1", + "Not used 2", + "Not used 3", + "Not used 4", + "Not used 5", + "Not used 6", + "Not used 7", + "Not used 8", + "Overcoordination 1", + "Overcoordination 2", + "Torsion overcoordination 1", + "Torsion overcoordination 2", + "Torsion/BO", + "Triple bond stabilisation", + "Triple bond stabilisation 1", + "Triple bond stabilisation 2", + "Triple bond stabilization energy", + "Undercoordination 1", + "Undercoordination 2", + "Undercoordination 3", + "Upper Taper-radius", + "Valency angle 1", + "Valency angle 2", + "Valency angle conjugation 1", + "Valency angle conjugation 2", + "Valency angle conjugation 3", + "Valency angle/lone pair", + "Valency overcoordination 1", + "Valency overcoordination 2", + "Valency undercoordination", + "Valency/lone pair", + "bond order cutoff", + "vdWaals shielding" + ], + "type": "object", + "properties": { + "Overcoordination 1": { + "type": "number" + }, + "Torsion/BO": { + "type": "number" + }, + "Overcoordination 2": { + "type": "number" + }, + "Lower Taper-radius": { + "type": "number" + }, + "Valency overcoordination 1": { + "type": "number" + }, + "Valency overcoordination 2": { + "type": "number" + }, + "Conjugation": { + "type": "number" + }, + "Double bond/angle": { + "type": "number" + }, + "Triple bond stabilisation": { + "type": "number" + }, + "Valency undercoordination": { + "type": "number" + }, + "Valency angle/lone pair": { + "type": "number" + }, + "Triple bond stabilisation 2": { + "type": "number" + }, + "Triple bond stabilisation 1": { + "type": "number" + }, + "C2-correction": { + "type": "number" + }, + "Not used 8": { + "type": "number" + }, + "Not used 4": { + "type": "number" + }, + "Not used 5": { + "type": "number" + }, + "Not used 6": { + "type": "number" + }, + "Upper Taper-radius": { + "type": "number" + }, + "Not used 1": { + "type": "number" + }, + "Not used 2": { + "type": "number" + }, + "Undercoordination 3": { + "type": "number" + }, + "Torsion overcoordination 1": { + "type": "number" + }, + "Torsion overcoordination 2": { + "type": "number" + }, + "vdWaals shielding": { + "type": "number" + }, + "Valency/lone pair": { + "type": "number" + }, + "Valency angle 2": { + "type": "number" + }, + "Double bond/angle: overcoord 2": { + "type": "number" + }, + "Double bond/angle: overcoord 1": { + "type": "number" + }, + "Valency angle 1": { + "type": "number" + }, + "Triple bond stabilization energy": { + "type": "number" + }, + "bond order cutoff": { + "type": "number" + }, + "Valency angle conjugation 1": { + "type": "number" + }, + "Valency angle conjugation 2": { + "type": "number" + }, + "Valency angle conjugation 3": { + "type": "number" + }, + "Not used 7": { + "type": "number" + }, + "Undercoordination 1": { + "type": "number" + }, + "Undercoordination 2": { + "type": "number" + }, + "Not used 3": { + "type": "number" + } + } + }, + "angles": { + "required": [ + "idx1", + "idx2", + "idx3", + "reaxff3_angle1", + "reaxff3_angle2", + "reaxff3_angle3", + "reaxff3_angle4", + "reaxff3_angle5", + "reaxff3_conj", + "reaxff3_penalty" + ], + "type": "object", + "properties": { + "reaxff3_penalty": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff3_conj": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff3_angle3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff3_angle2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff3_angle1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff3_angle5": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff3_angle4": { + "items": { + "type": "number" + }, + "type": "array" + }, + "idx3": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "idx2": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "idx1": { + "items": { + "type": "integer" + }, + "type": "array" + } + } + }, + "hbonds": { + "required": [ + "idx1", + "idx2", + "idx3", + "reaxff3_hbond1", + "reaxff3_hbond2", + "reaxff3_hbond3", + "reaxff3_hbond4" + ], + "type": "object", + "properties": { + "reaxff3_hbond1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff3_hbond3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff3_hbond2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff3_hbond4": { + "items": { + "type": "number" + }, + "type": "array" + }, + "idx3": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "idx2": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "idx1": { + "items": { + "type": "integer" + }, + "type": "array" + } + } + }, + "species": { + "required": [ + "dummy1", + "dummy11", + "dummy2", + "dummy3", + "dummy4", + "dummy5", + "dummy6", + "dummy7", + "dummy8", + "idx", + "mass", + "reaxff1_angle1", + "reaxff1_angle2", + "reaxff1_lonepair1", + "reaxff1_lonepair2", + "reaxff1_morse1", + "reaxff1_morse2", + "reaxff1_morse3", + "reaxff1_morse4", + "reaxff1_over1", + "reaxff1_over2", + "reaxff1_over3", + "reaxff1_over4", + "reaxff1_radii1", + "reaxff1_radii2", + "reaxff1_radii3", + "reaxff1_under", + "reaxff1_valence1", + "reaxff1_valence2", + "reaxff1_valence3", + "reaxff1_valence4", + "reaxff_chi", + "reaxff_gamma", + "reaxff_mu", + "symbol" + ], + "type": "object", + "properties": { + "reaxff1_over4": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_over3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_over2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_over1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "dummy8": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_under": { + "items": { + "type": "number" + }, + "type": "array" + }, + "dummy2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "dummy3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "dummy1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "dummy6": { + "items": { + "type": "number" + }, + "type": "array" + }, + "dummy7": { + "items": { + "type": "number" + }, + "type": "array" + }, + "dummy4": { + "items": { + "type": "number" + }, + "type": "array" + }, + "dummy5": { + "items": { + "type": "number" + }, + "type": "array" + }, + "dummy11": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff_gamma": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff_chi": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_radii3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_radii2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_radii1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_angle1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_lonepair2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "mass": { + "items": { + "type": "number" + }, + "type": "array" + }, + "symbol": { + "items": { + "type": "string" + }, + "type": "array" + }, + "reaxff1_angle2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_valence4": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_valence1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_valence2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_valence3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff_mu": { + "items": { + "type": "number" + }, + "type": "array" + }, + "idx": { + "items": { + "type": "integer" + }, + "type": "array" + }, + "reaxff1_morse1": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_morse2": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_morse3": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_morse4": { + "items": { + "type": "number" + }, + "type": "array" + }, + "reaxff1_lonepair1": { + "items": { + "type": "number" + }, + "type": "array" + } + } + } + } +} diff --git a/aiida_crystal17/validation/symmetry.schema.json b/aiida_crystal17/validation/symmetry.schema.json new file mode 100644 index 0000000..e3e643f --- /dev/null +++ b/aiida_crystal17/validation/symmetry.schema.json @@ -0,0 +1,43 @@ +{ + "$schema": "http://json-schema.org/draft-07/schema", + "title": "structure symmetry settings", + "type": "object", + "required": [ + "hall_number", + "operations", + "basis" + ], + "additionalProperties": true, + "properties": { + "hall_number": { + "description": "Hall number defining the symmetry group", + "type": ["null", "integer"], + "minimum": 1, + "maximum": 530 + }, + "operations": { + "description": "symmetry operations, should at least include the unity operation", + "type": "array", + "minItems": 1, + "items": { + "description": "each item should be a list of [r00,r10,r20,r01,r11,r21,r02,r12,r22,t0,t1,t2]", + "type": "array", + "minItems": 12, + "maxItems": 12, + "items": { + "type": "number" + } + }, + "uniqueItems": true + }, + "basis": { + "description": "whether the symmetry operations are fractional or cartesian", + "type": "string", + "enum": ["fractional", "cartesian"] + }, + "computation": { + "description": "details of the computation", + "type": "object" + } + } +} \ No newline at end of file diff --git a/aiida_crystal17/tests/test_inputschema.py b/aiida_crystal17/validation/test_inputschema.py similarity index 100% rename from aiida_crystal17/tests/test_inputschema.py rename to aiida_crystal17/validation/test_inputschema.py diff --git a/conftest.py b/conftest.py index 14cf0dd..2d1f6da 100644 --- a/conftest.py +++ b/conftest.py @@ -1,31 +1,18 @@ """ initialise a text database and profile """ -from contextlib import contextmanager -import distutils.spawn -from ruamel.yaml import YAML -from ruamel.yaml.compat import StringIO import os import shutil -import sys import tempfile from aiida.manage.fixtures import fixture_manager import pytest -executables = { - 'crystal17.basic': 'runcry17', - 'crystal17.main': 'runcry17', -} -MOCK_GLOBAL_VAR = "MOCK_CRY17_EXECUTABLES" -mock_executables = { - 'crystal17.basic': 'mock_runcry17', - 'crystal17.main': 'mock_runcry17', -} +from aiida_crystal17.tests.utils import AiidaTestApp @pytest.fixture(scope='session') -def aiida_profile(): +def aiida_environment(): """setup a test profile for the duration of the tests""" # TODO this is required locally for click # (see https://click.palletsprojects.com/en/7.x/python3/) @@ -35,161 +22,27 @@ def aiida_profile(): @pytest.fixture(scope='function') -def db_test_app(aiida_profile): +def db_test_app(aiida_environment): """clear the database after each test""" - work_directory = tempfile.mkdtemp() - yield AiidaTestApp(aiida_profile, work_directory) - aiida_profile.reset_db() - shutil.rmtree(work_directory) - - -class AiidaTestApp(object): - def __init__(self, profile, work_directory): - self._profile = profile - self._work_directory = work_directory - - @property - def work_directory(self): - return self._work_directory - - @property - def profile(self): - return self._profile - - @staticmethod - def get_backend(): - from aiida.backends.profile import BACKEND_DJANGO, BACKEND_SQLA - if os.environ.get('TEST_AIIDA_BACKEND') == BACKEND_SQLA: - return BACKEND_SQLA - return BACKEND_DJANGO - - @staticmethod - def get_path_to_executable(executable): - """ Get path to local executable. - - :param executable: Name of executable in the $PATH variable - :type executable: str - - :return: path to executable - :rtype: str - """ - path = None - - # issue with distutils finding scripts within the python path - # (i.e. those created by pip install) - script_path = os.path.join(os.path.dirname(sys.executable), executable) - if os.path.exists(script_path): - path = script_path - if path is None: - path = distutils.spawn.find_executable(executable) - if path is None: - raise ValueError( - "{} executable not found in PATH.".format(executable)) - - return os.path.abspath(path) - - def get_or_create_computer(self, name='localhost'): - """Setup localhost computer""" - from aiida.orm import Computer - from aiida.common import NotExistent - try: - computer = Computer.objects.get(name=name) - except NotExistent: + if os.environ.get("MOCK_CRY17_EXECUTABLES", False): + print("NB: using mock executable") + executables = { + 'crystal17.basic': 'mock_runcry17', + 'crystal17.main': 'mock_runcry17', + 'gulp.single': 'mock_gulp', + 'gulp.optimize': 'mock_gulp' + } + else: + executables = { + 'crystal17.basic': 'runcry17', + 'crystal17.main': 'runcry17', + 'gulp.single': 'gulp', + 'gulp.optimize': 'gulp' + } - computer = Computer( - name=name, - hostname='localhost', - description=('localhost computer, ' - 'set up by aiida_crystal17 tests'), - transport_type='local', - scheduler_type='direct', - workdir=self.work_directory) - computer.store() - computer.configure() - - return computer - - def get_or_create_code(self, entry_point, computer_name='localhost'): - """Setup code on localhost computer""" - from aiida.orm import Code - from aiida.common import NotExistent - - computer = self.get_or_create_computer(computer_name) - - if os.environ.get(MOCK_GLOBAL_VAR, False): - print("NB: using mock executable") - exec_lookup = mock_executables - else: - exec_lookup = executables - - try: - executable = exec_lookup[entry_point] - except KeyError: - raise KeyError( - "Entry point {} not recognized. Allowed values: {}".format( - entry_point, exec_lookup.keys())) - - try: - code = Code.objects.get( - label='{}-{}@{}'.format(entry_point, executable, - computer_name)) - except NotExistent: - path = self.get_path_to_executable(executable) - code = Code( - input_plugin_name=entry_point, - remote_computer_exec=[computer, path], - ) - code.label = '{}-{}@{}'.format( - entry_point, executable, computer_name) - code.store() - - return code - - @contextmanager - def with_folder(self): - """AiiDA folder object context. - - Useful for calculation.submit_test() - """ - from aiida.common.folders import Folder - temp_dir = tempfile.mkdtemp() - try: - yield Folder(temp_dir) - finally: - shutil.rmtree(temp_dir) - - @staticmethod - def check_calculation( - calc_node, expected_outgoing_labels, - error_include=(("results", "errors"), - ("results", "parser_errors"))): - """ check a calculation has completed successfully """ - from aiida.cmdline.utils.common import get_calcjob_report - exit_status = calc_node.get_attribute("exit_status") - proc_state = calc_node.get_attribute("process_state") - if exit_status != 0 or proc_state != "finished": - yaml = YAML() - stream = StringIO() - yaml.dump(calc_node.attributes, stream=stream) - message = ( - "Process Failed:\n{}".format(stream.getvalue())) - out_link_manager = calc_node.get_outgoing() - out_links = out_link_manager.all_link_labels() - message += "\noutgoing_nodes: {}".format(out_links) - for name, attribute in error_include: - if name not in out_links: - continue - value = out_link_manager.get_node_by_label(name).get_attribute(attribute, None) - if value is None: - continue - message += "\n{}.{}: {}".format(name, attribute, value) - message += "\n\nReport:\n{}".format(get_calcjob_report(calc_node)) - raise AssertionError(message) - - link_labels = calc_node.get_outgoing().all_link_labels() - for outgoing in expected_outgoing_labels: - if outgoing not in link_labels: - raise AssertionError( - "missing outgoing node link '{}': {}".format( - outgoing, link_labels)) + work_directory = tempfile.mkdtemp() + yield AiidaTestApp( + work_directory, executables, environment=aiida_environment) + aiida_environment.reset_db() + shutil.rmtree(work_directory) diff --git a/docs/.gitignore b/docs/.gitignore index 6ae4c45..af35148 100644 --- a/docs/.gitignore +++ b/docs/.gitignore @@ -2,4 +2,5 @@ build/ apidoc/ .vscode/ *.code-workspace -*_nbfiles/ \ No newline at end of file +*_nbfiles/ +work_directory/ \ No newline at end of file diff --git a/docs/environment.yaml b/docs/environment.yaml index 599dcb8..9e11f07 100644 --- a/docs/environment.yaml +++ b/docs/environment.yaml @@ -4,7 +4,6 @@ dependencies: - python =3.6 - pandoc - python-graphviz - - pip =9 - # TODO pip<10 required until readthedocs issues fixed: - # https://github.com/rtfd/readthedocs.org/issues/5545 or - # https://github.com/rtfd/readthedocs.org/issues/5546 + - ipypublish >=0.10.1 + - pyyaml ==3.13 # required for aiida-core, and can't be uninstalled by pip + # - pip <19 diff --git a/docs/source/conf.py b/docs/source/conf.py index b5c0eec..c302bd4 100755 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -117,6 +117,10 @@ ('py:class', 'aiida.orm.nodes.data.structure.StructureData') } + +# The master toctree document. +master_doc = 'index' + # Add any paths that contain templates here, relative to this directory. templates_path = ['_templates'] @@ -126,10 +130,6 @@ # The encoding of source files. # source_encoding = 'utf-8-sig' -# The master toctree document. -# ~ master_doc = 'index' -master_doc = 'index' - # General information about the project. project = u'aiida-crystal17' copyright_first_year = "2018" @@ -192,185 +192,10 @@ # If true, keep warnings as "system message" paragraphs in the built documents. # keep_warnings = False -# -- Options for HTML output ---------------------------------------------- - -# The theme to use for HTML and HTML Help pages. See the documentation for -# a list of builtin themes. -# ~ html_theme = 'basicstrap' -# SET BELOW - -# Theme options are theme-specific and customize the look and feel of a theme -# further. For a list of options available for each theme, see the -# documentation. -# ~ html_theme_options = { -# ~ 'inner_theme': True, -# ~ 'inner_theme_name': 'bootswatch-darkly', -# ~ 'nav_fixed_top': False -# ~ } - -# Add any paths that contain custom themes here, relative to this directory. -# ~ html_theme_path = ["."] - -# The name for this set of Sphinx documents. If None, it defaults to -# " v documentation". -# html_title = None - -# A shorter title for the navigation bar. Default is the same as html_title. -# html_short_title = None - -# The name of an image file (relative to this directory) to place at the top -# of the sidebar. -# html_logo = "images/.png" - -# The name of an image file (within the static path) to use as favicon of the -# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 -# pixels large. -# html_favicon = "images/favicon.ico" - -# Add any paths that contain custom static files (such as style sheets) here, -# relative to this directory. They are copied after the builtin static files, -# so a file named "default.css" will overwrite the builtin "default.css". -# html_static_path = ['_static'] - -# Add any extra paths that contain custom files (such as robots.txt or -# .htaccess) here, relative to this directory. These files are copied -# directly to the root of the documentation. -# html_extra_path = [] - -# If not '', a 'Last updated on:' timestamp is inserted at every page bottom, -# using the given strftime format. -# html_last_updated_fmt = '%b %d, %Y' - -# If true, SmartyPants will be used to convert quotes and dashes to -# typographically correct entities. -# html_use_smartypants = True - -# Custom sidebar templates, maps document names to template names. -# html_sidebars = {} - -# Additional templates that should be rendered to pages, maps page names to -# template names. -# html_additional_pages = {} - -# If false, no module index is generated. -# html_domain_indices = True - -# If false, no index is generated. -# html_use_index = True - -# If true, the index is split into individual pages for each letter. -# html_split_index = False - -# If true, links to the reST sources are added to the pages. -html_show_sourcelink = False - -# If true, "Created using Sphinx" is shown in the HTML footer. Default is True. -# html_show_sphinx = True - -# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True. -# ~ html_show_copyright = False - -# If true, an OpenSearch description file will be output, and all pages will -# contain a tag referring to it. The value of this option must be the -# base URL from which the finished HTML is served. -html_use_opensearch = 'http://aiida-crystal17.readthedocs.io' - -# This is the file name suffix for HTML files (e.g. ".xhtml"). -# html_file_suffix = None - -# Language to be used for generating the HTML full-text search index. -# Sphinx supports the following languages: -# 'da', 'de', 'en', 'es', 'fi', 'fr', 'hu', 'it', 'ja' -# 'nl', 'no', 'pt', 'ro', 'ru', 'sv', 'tr' -html_search_language = 'en' - -# A dictionary with options for the search language support, empty by default. -# Now only 'ja' uses this config value -# html_search_options = {'type': 'default'} - -# The name of a javascript file (relative to the configuration directory) that -# implements a search results scorer. If empty, the default will be used. -# html_search_scorer = 'scorer.js' - -# Output file base name for HTML help builder. -htmlhelp_basename = 'aiida-crystal17-doc' - -# -- Options for LaTeX output --------------------------------------------- - -latex_elements = { - # The paper size ('letterpaper' or 'a4paper'). - # 'papersize': 'letterpaper', - - # The font size ('10pt', '11pt' or '12pt'). - # 'pointsize': '10pt', - - # Additional stuff for the LaTeX preamble. - # 'preamble': '', - - # Latex figure (float) alignment - # 'figure_align': 'htbp', -} - -# Grouping the document tree into LaTeX files. List of tuples -# (source start file, target name, title, -# author, documentclass [howto, manual, or own class]). -# latex_documents = [ -# ] - -# The name of an image file (relative to this directory) to place at the top of -# the title page. -# latex_logo = None - -# For "manual" documents, if this is true, then toplevel headings are parts, -# not chapters. -# latex_use_parts = False - -# If true, show page references after internal links. -# latex_show_pagerefs = False - -# If true, show URL addresses after external links. -# latex_show_urls = False - -# Documents to append as an appendix to all manuals. -# latex_appendices = [] - -# If false, no module index is generated. -# latex_domain_indices = True - -# -- Options for manual page output --------------------------------------- - -# One entry per manual page. List of tuples -# (source start file, name, description, authors, manual section). -# man_pages = [ -# ] - -# If true, show URL addresses after external links. -# man_show_urls = False - -# -- Options for Texinfo output ------------------------------------------- - -# Grouping the document tree into Texinfo files. List of tuples -# (source start file, target name, title, author, -# dir menu entry, description, category) -# texinfo_documents = [ -# ] - -# Documents to append as an appendix to all manuals. -# texinfo_appendices = [] - -# If false, no module index is generated. -# texinfo_domain_indices = True - -# How to display URL addresses: 'footnote', 'no', or 'inline'. -# texinfo_show_urls = 'footnote' - -# If true, do not generate a @detailmenu in the "Top" node's menu. -# texinfo_no_detailmenu = False - # Napoleon Docstring settings napoleon_numpy_docstring = True napoleon_include_private_with_doc = False -napoleon_include_special_with_doc = False +napoleon_include_special_with_doc = True napoleon_use_admonition_for_examples = False napoleon_use_admonition_for_notes = False napoleon_use_admonition_for_references = False @@ -417,6 +242,10 @@ ('py:obj', 'MutableMapping'), ('py:class', '_abcoll.MutableMapping')] +# autodoc options, see +# http://www.sphinx-doc.org/en/master/usage/extensions/autodoc.html#configuration +autoclass_content = 'both' + def run_apidoc(_): """Runs sphinx-apidoc when building the documentation. @@ -450,7 +279,7 @@ def run_apidoc(_): # See https://stackoverflow.com/a/30144019 env = os.environ.copy() - env["SPHINX_APIDOC_OPTIONS"] = 'members,special-members,private-members,undoc-members,show-inheritance' + env["SPHINX_APIDOC_OPTIONS"] = 'members,undoc-members,show-inheritance' subprocess.check_call([cmd_path] + options, env=env) @@ -476,3 +305,99 @@ def setup(app): app.connect('builder-inited', run_apidoc) app.add_config_value('intersphinx_aliases', {}, 'env') app.connect('builder-inited', add_intersphinx_aliases_to_inv) + + +# -- Options for HTML output ---------------------------------------------- + +# The theme to use for HTML and HTML Help pages. See the documentation for +# a list of builtin themes. +# ~ html_theme = 'basicstrap' +# SET BELOW + +# Theme options are theme-specific and customize the look and feel of a theme +# further. For a list of options available for each theme, see the +# documentation. +# ~ html_theme_options = { +# ~ 'inner_theme': True, +# ~ 'inner_theme_name': 'bootswatch-darkly', +# ~ 'nav_fixed_top': False +# ~ } + +# Add any paths that contain custom themes here, relative to this directory. +# ~ html_theme_path = ["."] + +# The name for this set of Sphinx documents. If None, it defaults to +# " v documentation". +# html_title = None + +# A shorter title for the navigation bar. Default is the same as html_title. +# html_short_title = None + +# The name of an image file (relative to this directory) to place at the top +# of the sidebar. +# html_logo = "images/.png" + +# The name of an image file (within the static path) to use as favicon of the +# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 +# pixels large. +# html_favicon = "images/favicon.ico" + +# Add any paths that contain custom static files (such as style sheets) here, +# relative to this directory. They are copied after the builtin static files, +# so a file named "default.css" will overwrite the builtin "default.css". +# html_static_path = ['_static'] + +# Add any extra paths that contain custom files (such as robots.txt or +# .htaccess) here, relative to this directory. These files are copied +# directly to the root of the documentation. +# html_extra_path = [] + +# If not '', a 'Last updated on:' timestamp is inserted at every page bottom, +# using the given strftime format. +# html_last_updated_fmt = '%b %d, %Y' + +# If true, SmartyPants will be used to convert quotes and dashes to +# typographically correct entities. +# html_use_smartypants = True + +# Custom sidebar templates, maps document names to template names. +# html_sidebars = {} + +# Additional templates that should be rendered to pages, maps page names to +# template names. +# html_additional_pages = {} + +# If false, no module index is generated. +# html_domain_indices = True + +# If false, no index is generated. +# html_use_index = True + +# If true, the index is split into individual pages for each letter. +# html_split_index = False + +# If true, links to the reST sources are added to the pages. +html_show_sourcelink = False + +# If true, "Created using Sphinx" is shown in the HTML footer. Default is True. +# html_show_sphinx = True + +# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True. +# ~ html_show_copyright = False + +# If true, an OpenSearch description file will be output, and all pages will +# contain a tag referring to it. The value of this option must be the +# base URL from which the finished HTML is served. +html_use_opensearch = 'http://aiida-crystal17.readthedocs.io' + +# This is the file name suffix for HTML files (e.g. ".xhtml"). +# html_file_suffix = None + +# Language to be used for generating the HTML full-text search index. +# Sphinx supports the following languages: +# 'da', 'de', 'en', 'es', 'fi', 'fr', 'hu', 'it', 'ja' +# 'nl', 'no', 'pt', 'ro', 'ru', 'sv', 'tr' +html_search_language = 'en' + +# Output file base name for HTML help builder. +htmlhelp_basename = 'aiida-crystal17-doc' diff --git a/docs/source/index.rst b/docs/source/index.rst index c978d64..4573dc5 100755 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -14,6 +14,7 @@ The aiida-crystal17 plugin for `AiiDA`_ user_guide/calc_basic user_guide/calc_main user_guide/calc_main_immigrant + user_guide/calc_gulp api_index If you use this plugin for your research, please cite the Github repository diff --git a/docs/source/user_guide/calc_basic.ipynb b/docs/source/user_guide/calc_basic.ipynb index e755234..2f3cfcf 100644 --- a/docs/source/user_guide/calc_basic.ipynb +++ b/docs/source/user_guide/calc_basic.ipynb @@ -19,6 +19,13 @@ " to accompany a `main.d12` file containing the `EXTERNAL` keyword." ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Initial Setup" + ] + }, { "cell_type": "markdown", "metadata": {}, @@ -104,29 +111,23 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## Notebook Interface" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "First, ensure a profile is loaded in the python kernel,\n", - "and import the required modules:" + "To use the python interface, first ensure a profile is loaded in the python kernel, and import the required modules:" ] }, { "cell_type": "code", - "execution_count": 3, - "metadata": {}, + "execution_count": 2, + "metadata": { + "init_cell": true + }, "outputs": [ { "data": { "text/plain": [ - "'test_v1_1'" + "'fes_db_1b3'" ] }, - "execution_count": 3, + "execution_count": 2, "metadata": {}, "output_type": "execute_result" } @@ -139,7 +140,7 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": 6, "metadata": {}, "outputs": [], "source": [ @@ -148,8 +149,7 @@ "from aiida_crystal17.tests import TEST_DIR\n", "from aiida.orm import Code\n", "from aiida.engine import run_get_node\n", - "from aiida.plugins import DataFactory\n", - "SinglefileData = DataFactory('singlefile')" + "from aiida.plugins import DataFactory" ] }, { @@ -174,7 +174,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "An :py:class:`aiida.orm.nodes.data.code.Code` node should be set up in advance,\n", + "An :py:class:`~aiida.orm.nodes.data.code.Code` node should be set up in advance,\n", "to use the `crystal17.basic` calculation plugin,\n", "and call the ``runcry17`` executable\n", "(or ``mock_runcry17`` used here for test purposes)." @@ -182,14 +182,14 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 3, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "[['PK', 7],\n", - " ['UUID', '6a3db008-b5ab-4308-baf9-d18a39ca4ad5'],\n", + "[['PK', 912],\n", + " ['UUID', '3f7b0845-e236-4684-94a5-5d52a593bccf'],\n", " ['Label', 'crystal17.basic-mock_runcry17@localhost'],\n", " ['Description', ''],\n", " ['Default plugin', 'crystal17.basic'],\n", @@ -200,13 +200,15 @@ " ['Append text', 'No append text']]" ] }, - "execution_count": 5, + "execution_count": 3, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "code = Code.objects.get(label=\"crystal17.basic-mock_runcry17@localhost\")\n", + "from aiida_crystal17.tests.utils import get_or_create_local_computer, get_or_create_code\n", + "computer = get_or_create_local_computer('work_directory', 'localhost')\n", + "code = get_or_create_code('crystal17.basic', computer, 'mock_runcry17')\n", "code.get_full_text_info()" ] }, @@ -214,12 +216,12 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "An :py:class:`aiida.orm.nodes.data.singlefile.SinglefileData` node is then set containing the main input file." + "An :py:class:`~aiida.orm.nodes.data.singlefile.SinglefileData` node is then set containing the main input file." ] }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 7, "metadata": {}, "outputs": [ { @@ -251,6 +253,7 @@ } ], "source": [ + "SinglefileData = DataFactory('singlefile')\n", "infile = SinglefileData(\n", " file=os.path.join(TEST_DIR, \"input_files\",\n", " 'mgo_sto3g_scf.crystal.d12'))\n", @@ -284,7 +287,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 8, "metadata": {}, "outputs": [ { @@ -303,10 +306,10 @@ " },\n", " \"code\": [\n", " \"Remote code 'crystal17.basic-mock_runcry17@localhost' on localhost,\",\n", - " \"pk: 7, uuid: 6a3db008-b5ab-4308-baf9-d18a39ca4ad5\"\n", + " \"pk: 912, uuid: 3f7b0845-e236-4684-94a5-5d52a593bccf\"\n", " ],\n", " \"input_file\": [\n", - " \"uuid: eed9d504-228b-4e56-8efb-a9c567e5cc91 (unstored)\"\n", + " \"uuid: e13d5efb-e9b8-4bb8-b328-5ae98f75d7a3 (unstored)\"\n", " ]\n", "}\n", "```" @@ -336,7 +339,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 9, "metadata": {}, "outputs": [], "source": [ @@ -876,7 +879,7 @@ } ], "metadata": { - "celltoolbar": "Edit Metadata", + "celltoolbar": "Initialization Cell", "hide_input": false, "kernelspec": { "display_name": "Python 3", @@ -911,7 +914,7 @@ "width": "256px" }, "toc_section_display": true, - "toc_window_display": true + "toc_window_display": false } }, "nbformat": 4, diff --git a/docs/source/user_guide/calc_gulp.ipynb b/docs/source/user_guide/calc_gulp.ipynb new file mode 100644 index 0000000..7134ed3 --- /dev/null +++ b/docs/source/user_guide/calc_gulp.ipynb @@ -0,0 +1,1226 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# GULP Calculations" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The `gulp.single` (for single point energy calculations) and `gulp.optimize` (for geometry optimisation calculations) plugins will run the [General Utility Lattice Program (GULP)](http://gulp.curtin.edu.au/gulp/).\n", + "They are designed to create the input `.gin` file,\n", + "from a set of AiiDA :py:class:`~aiida.orm.nodes.data.Data` nodes." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + ".. note::\n", + "\n", + " It is likely that these calculations will eventually be moved to a separate repository." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Initial Setup" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "To run a computation, first ensure AiiDA is running:" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[32m ✓ \u001b[0mprofile: On profile test_v1_1\u001b[0m\n", + "\u001b[32m ✓ \u001b[0mrepository: /Users/cjs14/GitHub/aiida-crystal17/databases/aiida/test_v1_1\u001b[0m\n", + "\u001b[32m ✓ \u001b[0mpostgres: Connected to cjs14@None:5432\u001b[0m\n", + "\u001b[32m ✓ \u001b[0mrabbitmq: Connected to amqp://127.0.0.1?heartbeat=600\u001b[0m\n", + "\u001b[32m ✓ \u001b[0mdaemon: Daemon is running as PID 27187 since 2019-04-20 13:47:33\u001b[0m\n" + ] + } + ], + "source": [ + "!verdi status" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + ".. seealso::\n", + "\n", + " AiiDA documentation: :ref:`aiida:quick_installation`" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "If `aiida-crystal17` is installed,\n", + "the `gulp.single` and `gulp.optimize` computations should be available:" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[31m\u001b[1mInputs\u001b[0m\n", + "\u001b[1m code: required Code The Code to use for this job.\u001b[0m\n", + "\u001b[1m potential: required Dict parameters to create the potential section of the .gin file content.\u001b[0m\n", + "\u001b[1m structure: required StructureData atomic structure used to create the geometry section of .gin file content.\u001b[0m\n", + " metadata: optional \u001b[0m\n", + " parameters: optional Dict additional input parameters to create the .gin file content.\u001b[0m\n", + "\u001b[31m\u001b[1mOutputs\u001b[0m\n", + "\u001b[1m remote_folder: required RemoteData Input files necessary to run the process will be stored in this folder node ...\u001b[0m\n", + "\u001b[1m results: required Dict the data extracted from the main output file\u001b[0m\n", + "\u001b[1m retrieved: required FolderData Files that are retrieved by the daemon will be stored in this node. By defa ...\u001b[0m\n", + "\u001b[31m\u001b[1mExit codes\u001b[0m\n", + " 10: The process returned an invalid output\u001b[0m\n", + " 11: The process did not register a required output\u001b[0m\n", + " 130: The retrieved folder data node could not be accessed.\u001b[0m\n", + " 140: The main output file was not found\u001b[0m\n", + " 200: The main gulp output file flagged an error\u001b[0m\n", + " 210: An error was flagged trying to parse the main gulp output file\u001b[0m\n" + ] + } + ], + "source": [ + "!verdi plugin list aiida.calculations gulp.single" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[31m\u001b[1mInputs\u001b[0m\n", + "\u001b[1m code: required Code The Code to use for this job.\u001b[0m\n", + "\u001b[1m potential: required Dict parameters to create the potential section of the .gin file content.\u001b[0m\n", + "\u001b[1m structure: required StructureData atomic structure used to create the geometry section of .gin file content.\u001b[0m\n", + " metadata: optional \u001b[0m\n", + " parameters: optional Dict additional input parameters to create the .gin file content.\u001b[0m\n", + " symmetry: optional Dict parameters to create the symmetry section of the .gin file content (for con ...\u001b[0m\n", + "\u001b[31m\u001b[1mOutputs\u001b[0m\n", + "\u001b[1m remote_folder: required RemoteData Input files necessary to run the process will be stored in this folder node ...\u001b[0m\n", + "\u001b[1m results: required Dict the data extracted from the main output file\u001b[0m\n", + "\u001b[1m retrieved: required FolderData Files that are retrieved by the daemon will be stored in this node. By defa ...\u001b[0m\n", + "\u001b[1m structure: required StructureData the optimized structure output from the calculation\u001b[0m\n", + "\u001b[31m\u001b[1mExit codes\u001b[0m\n", + " 10: The process returned an invalid output\u001b[0m\n", + " 11: The process did not register a required output\u001b[0m\n", + " 130: The retrieved folder data node could not be accessed.\u001b[0m\n", + " 140: The main output file was not found\u001b[0m\n", + " 150: The output cif file was not found\u001b[0m\n", + " 200: The main gulp output file flagged an error\u001b[0m\n", + " 210: An error was flagged trying to parse the main gulp output file\u001b[0m\n" + ] + } + ], + "source": [ + "!verdi plugin list aiida.calculations gulp.optimize" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "To use the python interface,\n", + "first ensure a profile is loaded in the python kernel,\n", + "and import the required modules:" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "init_cell": true + }, + "outputs": [ + { + "data": { + "text/plain": [ + "'fes_db_1b3'" + ] + }, + "execution_count": 1, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from aiida import load_profile\n", + "profile = load_profile()\n", + "profile.name" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": { + "init_cell": true + }, + "outputs": [], + "source": [ + "import os\n", + "from aiida.orm import Code\n", + "from aiida.plugins import (\n", + " DataFactory, WorkflowFactory, CalculationFactory)\n", + "from aiida.engine import run_get_node\n", + "from aiida_crystal17.common import display_json\n", + "from aiida_crystal17.tests import TEST_DIR\n", + "from aiida_crystal17.graph import Graph\n", + "from jsonextended import edict" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Input Node Creation" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + ".. seealso::\n", + "\n", + " [GULP Help File](http://gulp.curtin.edu.au/gulp/help/help_45_txt.html)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Code" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + ".. seealso::\n", + "\n", + " AiiDA documentation: :ref:`aiida:setup_code`" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "An :py:class:aiida.orm.nodes.data.code.Code node should be set up in advance, to use the gulp calculation plugin, and call the gulp executable (or mock_gulp used here for test purposes)." + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "[['PK', 957],\n", + " ['UUID', '35ebb01d-b4d8-4fe7-a4d9-738e95be8566'],\n", + " ['Label', 'gulp.optimize-mock_gulp@localhost'],\n", + " ['Description', ''],\n", + " ['Default plugin', 'gulp.optimize'],\n", + " ['Type', 'remote'],\n", + " ['Remote machine', 'localhost'],\n", + " ['Remote absolute path', '//anaconda/envs/aiida-workshop/bin/mock_gulp'],\n", + " ['Prepend text', 'No prepend text'],\n", + " ['Append text', 'No append text']]" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from aiida_crystal17.tests.utils import get_or_create_local_computer, get_or_create_code\n", + "computer = get_or_create_local_computer('work_directory', 'localhost')\n", + "code_single = get_or_create_code('gulp.single', computer, 'mock_gulp')\n", + "code_opt = get_or_create_code('gulp.optimize', computer, 'mock_gulp')\n", + "code_opt.get_full_text_info()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + ".. note::\n", + "\n", + " The calculations are tested against GULP v4.5.3" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Atomic Structure" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The ``structure`` refers to a standard\n", + ":py:class:`~aiida.StructureData` node, and is used to create the `main.gui`.\n", + "\n", + "Structures consist of:\n", + "\n", + "- A cell with a basis vectors and whether it is periodic, for each dimension\n", + "- ``Site`` with a cartesian coordinate and reference to a kind\n", + "- ``Kind`` which details the species and composition at one or more sites\n", + "\n", + "The simplest way to create a structure is *via* :py:mod:`ase`:" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from ase.spacegroup import crystal\n", + "atoms = crystal(\n", + " symbols=[12, 8],\n", + " basis=[[0, 0, 0], [0.5, 0.5, 0.5]],\n", + " spacegroup=225,\n", + " cellpar=[4.21, 4.21, 4.21, 90, 90, 90])\n", + "struct_cls = DataFactory('structure')\n", + "structure = struct_cls(ase=atoms)\n", + "structure" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "These structures can be visualised using standard ASE methods." + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "%matplotlib inline\n", + "import matplotlib.pyplot as plt\n", + "from ase.visualize.plot import plot_atoms\n", + "atoms = structure.get_ase()\n", + "fig, ax = plt.subplots()\n", + "plot_atoms(atoms.repeat((2,2,2)), \n", + " ax, radii=0.8, show_unit_cell=True, \n", + " rotation=('45x,0y,0z'));" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "As default, one kind is created per atomic species\n", + "(named as the atomic symbol):" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "['Mg', 'Mg', 'Mg', 'Mg', 'O1', 'O1', 'O1', 'O1']" + ] + }, + "execution_count": 22, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "structure.get_site_kindnames()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "However, we may want to specify more than one kind per species (for example to setup anti-ferromagnetic spin). We can achieve this by tagging the atoms:" + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "['Mg1', 'Mg1', 'Mg2', 'Mg2', 'O', 'O', 'O', 'O']" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "atoms_afm = atoms.copy()\n", + "atoms_afm.set_tags([1, 1, 2, 2, 0, 0, 0, 0])\n", + "structure_afm = struct_cls(ase=atoms_afm)\n", + "structure_afm.get_site_kindnames()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Inter-Atomic Potential" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Inter-atomic potentials are supplied in the form of a py:class:`~aiida.orm.nodes.data.dict.Dict` node with keys `pair_style` and `data`, with the form of the `data` dictated by the pair_style.\n", + "Pair styles are created by sub-classing :py:class:`~aiida_crystal17.gulp.potentials.base.PotentialWriterAbstract` and adding an entry point to `gulp.potentials`. Available pair styles and data schema can be found by:" + ] + }, + { + "cell_type": "code", + "execution_count": 32, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[22mRegistered entry points for gulp.potentials:\u001b[0m\r\n", + "\u001b[22m* lj\u001b[0m\r\n", + "\u001b[22m* reaxff\u001b[0m\r\n", + "\u001b[22m\u001b[0m\r\n", + "\u001b[34m\u001b[1mInfo: \u001b[0m\u001b[22mPass the entry point as an argument to display detailed information\u001b[0m\r\n" + ] + } + ], + "source": [ + "!verdi data gulp.potentials list" + ] + }, + { + "cell_type": "code", + "execution_count": 44, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[1mLennard-Jones potential\u001b[0m\r\n", + "\u001b[22mData Schema:\u001b[0m\r\n", + "\u001b[22m\u001b[34m$schema\u001b[0m: http://json-schema.org/draft-07/schema\u001b[0m\r\n", + "\u001b[22m\u001b[34madditionalProperties\u001b[0m: False\u001b[0m\r\n", + "\u001b[22m\u001b[34mdescription\u001b[0m: schema for creating GULP lennard-jones potential: E = A/r**m -\r\n", + " B/r**n\u001b[0m\r\n", + "\u001b[22m\u001b[34mproperties\u001b[0m: \u001b[0m\r\n", + "\u001b[22m \u001b[34matoms\u001b[0m: \u001b[0m\r\n", + "\u001b[22m \u001b[34madditionalProperties\u001b[0m: False\u001b[0m\r\n", + "\u001b[22m \u001b[34mdescription\u001b[0m: mapping or atomic symbols to parameters, e.g. 'H': {'H': {...}}\u001b[0m\r\n", + "\u001b[22m \u001b[34mpatternProperties\u001b[0m: \u001b[0m\r\n", + "\u001b[22m \u001b[34m[A-Z][a-z]?\u001b[0m: \u001b[0m\r\n", + "\u001b[22m \u001b[34madditionalProperties\u001b[0m: False\u001b[0m\r\n", + "\u001b[22m \u001b[34mpatternProperties\u001b[0m: \u001b[0m\r\n", + "\u001b[22m \u001b[34m[A-Z][a-z]?\u001b[0m: \u001b[0m\r\n", + "\u001b[22m \u001b[34mproperties\u001b[0m: \u001b[0m\r\n", + "\u001b[22m \u001b[34mA\u001b[0m: {...}\u001b[0m\r\n", + "\u001b[22m \u001b[34mB\u001b[0m: {...}\u001b[0m\r\n", + "\u001b[22m \u001b[34mrmax\u001b[0m: {...}\u001b[0m\r\n", + "\u001b[22m \u001b[34mrmin\u001b[0m: {...}\u001b[0m\r\n", + "\u001b[22m \u001b[34mrequired\u001b[0m: [A, B, rmax]\u001b[0m\r\n", + "\u001b[22m \u001b[34mtype\u001b[0m: object\u001b[0m\r\n", + "\u001b[22m \u001b[34mtype\u001b[0m: object\u001b[0m\r\n", + "\u001b[22m \u001b[34mtype\u001b[0m: object\u001b[0m\r\n", + "\u001b[22m \u001b[34mm\u001b[0m: \u001b[0m\r\n", + "\u001b[22m \u001b[34mdefault\u001b[0m: 12\u001b[0m\r\n", + "\u001b[22m \u001b[34mdescription\u001b[0m: first exponent\u001b[0m\r\n", + "\u001b[22m \u001b[34mexclusiveMinimum\u001b[0m: 0\u001b[0m\r\n", + "\u001b[22m \u001b[34mtype\u001b[0m: integer\u001b[0m\r\n", + "\u001b[22m \u001b[34mn\u001b[0m: \u001b[0m\r\n", + "\u001b[22m \u001b[34mdefault\u001b[0m: 6\u001b[0m\r\n", + "\u001b[22m \u001b[34mdescription\u001b[0m: second exponent\u001b[0m\r\n", + "\u001b[22m \u001b[34mexclusiveMinimum\u001b[0m: 0\u001b[0m\r\n", + "\u001b[22m \u001b[34mtype\u001b[0m: integer\u001b[0m\r\n", + "\u001b[22m\u001b[34mrequired\u001b[0m: [atoms]\u001b[0m\r\n", + "\u001b[22m\u001b[34mtype\u001b[0m: object\u001b[0m\r\n" + ] + } + ], + "source": [ + "!verdi data gulp.potentials list lj -d 8" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "lennard 12 6\n", + "H He 1.0 2.0 12.0\n" + ] + } + ], + "source": [ + "from aiida.plugins import load_entry_point\n", + "writer = load_entry_point('gulp.potentials', 'lj')()\n", + "data = {\n", + " \"atoms\": {\n", + " \"H\": {\n", + " \"He\": {\n", + " \"A\": 1.0,\n", + " \"B\": 2.0,\n", + " \"rmax\": 12.0\n", + " }\n", + " }\n", + " }\n", + " }\n", + "print(writer.create_string(data))" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "ReaxFF data can be created from the standard LAMMPS style potential file, using" + ] + }, + { + "cell_type": "code", + "execution_count": 28, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[34mangles\u001b[0m: {...}\n", + "\u001b[34mbonds\u001b[0m: {...}\n", + "\u001b[34mdescript\u001b[0m: Reactive MD-force field: Cr/O/Fe/S/C/H force field 2014\n", + "\u001b[34mhbonds\u001b[0m: {...}\n", + "\u001b[34moff-diagonals\u001b[0m: {...}\n", + "\u001b[34mparams\u001b[0m: {...}\n", + "\u001b[34mspecies\u001b[0m: {...}\n", + "\u001b[34mtolerances\u001b[0m: {...}\n", + "\u001b[34mtorsions\u001b[0m: {...}\n" + ] + } + ], + "source": [ + "from aiida_crystal17.tests import TEST_DIR\n", + "from aiida_crystal17.gulp.potentials.reaxff import (\n", + " read_reaxff_file)\n", + "\n", + "data = read_reaxff_file(os.path.join(TEST_DIR, 'gulp_input_files', 'FeCrOSCH.reaxff'))\n", + "edict.pprint(data, depth=1, keycolor='blue')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Setting Up and Running the Calculations" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + ".. seealso::\n", + "\n", + " AiiDA documentation: :ref:`aiida:working_processes`" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 11, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from aiida_crystal17.symmetry import convert_structure\n", + "structure_data = {\n", + " \"lattice\": [[5.38, 0.000000, 0.000000],\n", + " [0.000000, 5.38, 0.000000],\n", + " [0.000000, 0.000000, 5.38]],\n", + " \"fcoords\": [[0.0, 0.0, 0.0], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5],\n", + " [0.5, 0.5, 0.0], [0.338, 0.338, 0.338],\n", + " [0.662, 0.662, 0.662], [0.162, 0.662, 0.838],\n", + " [0.838, 0.338, 0.162], [0.662, 0.838, 0.162],\n", + " [0.338, 0.162, 0.838], [0.838, 0.162, 0.662],\n", + " [0.162, 0.838, 0.338]],\n", + " \"symbols\": ['Fe'] * 4 + ['S'] * 8,\n", + " \"pbc\": [True, True, True]\n", + "}\n", + "structure = convert_structure(structure_data, \"aiida\")\n", + "structure" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "potential_data = {\n", + " \"pair_style\": \"lj\",\n", + " \"data\": {\n", + " \"atoms\": {\n", + " \"Fe\": {\n", + " \"Fe\": {\n", + " \"A\": 1.0,\n", + " \"B\": 1.0,\n", + " \"rmax\": 12.0\n", + " },\n", + " \"S\": {\n", + " \"A\": 1.0,\n", + " \"B\": 1.0,\n", + " \"rmax\": 12.0\n", + " }\n", + " },\n", + " \"S\": {\n", + " \"S\": {\n", + " \"A\": 1.0,\n", + " \"B\": 1.0,\n", + " \"rmax\": 12.0\n", + " }\n", + " }\n", + " }\n", + " }\n", + "}\n", + "potential_lj = DataFactory('dict')(dict=potential_data)\n", + "potential_lj" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### gulp.single" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "code_single = Code.objects.get(\n", + " label=\"gulp.single-mock_gulp@localhost\")\n", + "builder = code_single.get_builder()\n", + "builder.metadata.options = {\n", + " \"resources\": {\n", + " \"num_machines\": 1, \n", + " \"num_mpiprocs_per_machine\": 1}}\n", + "builder.structure = structure\n", + "builder.potential = potential_lj" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "result, calcnode = run_get_node(builder)\n", + "calcnode" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "True\n", + "ProcessState.FINISHED\n", + "0\n" + ] + } + ], + "source": [ + "print(calcnode.is_finished_ok)\n", + "print(calcnode.process_state)\n", + "print(calcnode.exit_status)" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": { + "ipub": { + "figure": { + "caption": "`gulp.single` calculation provenance graph." + } + } + }, + "outputs": [ + { + "data": { + "image/svg+xml": [ + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "%3\n", + "\n", + "\n", + "\n", + "N468\n", + "\n", + "GulpSingleCalculation (468)\n", + "State: finished\n", + "Exit Code: 0\n", + "\n", + "\n", + "\n", + "N471\n", + "\n", + "Dict (471)\n", + "\n", + "\n", + "\n", + "N468->N471\n", + "\n", + "\n", + "CREATE\n", + "results\n", + "\n", + "\n", + "\n", + "N470\n", + "\n", + "FolderData (470)\n", + "\n", + "\n", + "\n", + "N468->N470\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", + "\n", + "\n", + "\n", + "N469\n", + "\n", + "RemoteData (469)\n", + "@localhost\n", + "\n", + "\n", + "\n", + "N468->N469\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", + "\n", + "\n", + "\n", + "N467\n", + "\n", + "Dict (467)\n", + "\n", + "\n", + "\n", + "N467->N468\n", + "\n", + "\n", + "INPUT_CALC\n", + "potential\n", + "\n", + "\n", + "\n", + "N466\n", + "\n", + "StructureData (466)\n", + "Fe4S8\n", + "\n", + "\n", + "\n", + "N466->N468\n", + "\n", + "\n", + "INPUT_CALC\n", + "structure\n", + "\n", + "\n", + "\n", + "N464\n", + "\n", + "Code (464)\n", + "mock_gulp@localhost\n", + "\n", + "\n", + "\n", + "N464->N468\n", + "\n", + "\n", + "INPUT_CALC\n", + "code\n", + "\n", + "\n", + "\n" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 22, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from aiida_crystal17.graph import Graph\n", + "graph = Graph(graph_attr={'size': \"6,8!\", \"rankdir\": \"LR\"})\n", + "graph.add_node(calcnode)\n", + "graph.add_incoming(calcnode, annotate_links=\"both\")\n", + "graph.add_outgoing(calcnode, annotate_links=\"both\")\n", + "graph.graphviz" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### gulp.optimize" + ] + }, + { + "cell_type": "code", + "execution_count": 30, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 30, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "opt_dict={\n", + " \"minimize\": {\"style\": \"cg\", \"max_iterations\": 100},\n", + " \"relax\": {\"type\": \"conp\"}}\n", + "opt_params = DataFactory('dict')(dict=opt_dict)\n", + "opt_params" + ] + }, + { + "cell_type": "code", + "execution_count": 35, + "metadata": {}, + "outputs": [], + "source": [ + "code_opt = Code.objects.get(\n", + " label=\"gulp.optimize-mock_gulp@localhost\")\n", + "builder_opt = code_opt.get_builder()\n", + "builder_opt.metadata.options = {\n", + " \"resources\": {\n", + " \"num_machines\": 1, \n", + " \"num_mpiprocs_per_machine\": 1}}\n", + "builder_opt.structure = structure\n", + "builder_opt.potential = potential_lj\n", + "builder_opt.parameters = opt_params" + ] + }, + { + "cell_type": "code", + "execution_count": 36, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "//anaconda/envs/aiida-workshop/lib/python3.6/site-packages/ase/io/cif.py:321: UserWarning: crystal system 'triclinic' is not interpreated for space group 1. This may result in wrong setting!\n", + " setting_name, spacegroup))\n" + ] + }, + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 36, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "result, calcnode_opt = run_get_node(builder_opt)\n", + "calcnode_opt" + ] + }, + { + "cell_type": "code", + "execution_count": 37, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "True\n", + "ProcessState.FINISHED\n", + "0\n" + ] + } + ], + "source": [ + "print(calcnode_opt.is_finished_ok)\n", + "print(calcnode_opt.process_state)\n", + "print(calcnode_opt.exit_status)" + ] + }, + { + "cell_type": "code", + "execution_count": 38, + "metadata": { + "ipub": { + "figure": { + "caption": "`gulp.optimize` calculation provenance graph." + } + } + }, + "outputs": [ + { + "data": { + "image/svg+xml": [ + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "%3\n", + "\n", + "\n", + "\n", + "N478\n", + "\n", + "GulpOptCalculation (478)\n", + "State: finished\n", + "Exit Code: 0\n", + "\n", + "\n", + "\n", + "N482\n", + "\n", + "StructureData (482)\n", + "Fe4S8\n", + "\n", + "\n", + "\n", + "N478->N482\n", + "\n", + "\n", + "CREATE\n", + "structure\n", + "\n", + "\n", + "\n", + "N481\n", + "\n", + "Dict (481)\n", + "\n", + "\n", + "\n", + "N478->N481\n", + "\n", + "\n", + "CREATE\n", + "results\n", + "\n", + "\n", + "\n", + "N480\n", + "\n", + "FolderData (480)\n", + "\n", + "\n", + "\n", + "N478->N480\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", + "\n", + "\n", + "\n", + "N479\n", + "\n", + "RemoteData (479)\n", + "@localhost\n", + "\n", + "\n", + "\n", + "N478->N479\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", + "\n", + "\n", + "\n", + "N472\n", + "\n", + "Dict (472)\n", + "\n", + "\n", + "\n", + "N472->N478\n", + "\n", + "\n", + "INPUT_CALC\n", + "parameters\n", + "\n", + "\n", + "\n", + "N467\n", + "\n", + "Dict (467)\n", + "\n", + "\n", + "\n", + "N467->N478\n", + "\n", + "\n", + "INPUT_CALC\n", + "potential\n", + "\n", + "\n", + "\n", + "N466\n", + "\n", + "StructureData (466)\n", + "Fe4S8\n", + "\n", + "\n", + "\n", + "N466->N478\n", + "\n", + "\n", + "INPUT_CALC\n", + "structure\n", + "\n", + "\n", + "\n", + "N465\n", + "\n", + "Code (465)\n", + "mock_gulp@localhost\n", + "\n", + "\n", + "\n", + "N465->N478\n", + "\n", + "\n", + "INPUT_CALC\n", + "code\n", + "\n", + "\n", + "\n" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 38, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from aiida_crystal17.graph import Graph\n", + "graph = Graph(graph_attr={'size': \"6,8!\", \"rankdir\": \"LR\"})\n", + "graph.add_node(calcnode_opt)\n", + "graph.add_incoming(calcnode_opt, annotate_links=\"both\")\n", + "graph.add_outgoing(calcnode_opt, annotate_links=\"both\")\n", + "graph.graphviz" + ] + }, + { + "cell_type": "code", + "execution_count": 40, + "metadata": {}, + "outputs": [ + { + "data": { + "text/markdown": [ + "```json\n", + "{\n", + " \"energy\": -17.47113113,\n", + " \"energy_initial\": -0.32809466,\n", + " \"optimised\": true,\n", + " \"energy_units\": \"eV\",\n", + " \"errors\": [],\n", + " \"warnings\": [],\n", + " \"parser_warnings\": [],\n", + " \"parser_errors\": [],\n", + " \"parser_class\": \"GulpOptParser\",\n", + " \"parser_version\": \"0.5.0b2\"\n", + "}\n", + "```" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "display_json(calcnode_opt.outputs.results.attributes)" + ] + } + ], + "metadata": { + "celltoolbar": "Edit Metadata", + "hide_input": false, + "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": "3.6.5" + }, + "toc": { + "base_numbering": 1, + "nav_menu": {}, + "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": true, + "toc_window_display": false + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/source/user_guide/calc_main.ipynb b/docs/source/user_guide/calc_main.ipynb index bcb70a1..8406401 100644 --- a/docs/source/user_guide/calc_main.ipynb +++ b/docs/source/user_guide/calc_main.ipynb @@ -32,7 +32,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## Introduction" + "## Initial Setup" ] }, { @@ -130,7 +130,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 3, "metadata": { "init_cell": true }, @@ -138,10 +138,10 @@ { "data": { "text/plain": [ - "'test_v1_1'" + "'fes_db_1b3'" ] }, - "execution_count": 1, + "execution_count": 3, "metadata": {}, "output_type": "execute_result" } @@ -154,7 +154,7 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": 4, "metadata": { "init_cell": true }, @@ -183,8 +183,6 @@ "metadata": {}, "source": [ ".. seealso::\n", - "\n", - " AiiDA documentation: :ref:`aiida:setup_code`\n", " \n", " [CRYSTAL17 Manual](http://www.crystal.unito.it/Manuals/crystal17.pdf)" ] @@ -200,7 +198,16 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "An :py:class:`aiida.orm.nodes.data.code.Code` node should be set up in advance,\n", + ".. seealso::\n", + "\n", + " AiiDA documentation: :ref:`aiida:setup_code`" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "An :py:class:`~aiida.orm.nodes.data.code.Code` node should be set up in advance,\n", "to use the `crystal17.basic` calculation plugin,\n", "and call the ``runcry17`` executable\n", "(or ``mock_runcry17`` used here for test purposes)." @@ -208,17 +215,17 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 15, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "[['PK', 7],\n", - " ['UUID', '6a3db008-b5ab-4308-baf9-d18a39ca4ad5'],\n", - " ['Label', 'crystal17.basic-mock_runcry17@localhost'],\n", + "[['PK', 913],\n", + " ['UUID', '02c1e8ff-5d7b-4e10-8fc9-e9b0aa8077d7'],\n", + " ['Label', 'crystal17.main-mock_runcry17@localhost'],\n", " ['Description', ''],\n", - " ['Default plugin', 'crystal17.basic'],\n", + " ['Default plugin', 'crystal17.main'],\n", " ['Type', 'remote'],\n", " ['Remote machine', 'localhost'],\n", " ['Remote absolute path', '//anaconda/envs/aiida-workshop/bin/mock_runcry17'],\n", @@ -226,13 +233,15 @@ " ['Append text', 'No append text']]" ] }, - "execution_count": 5, + "execution_count": 15, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "code = Code.objects.get(label=\"crystal17.basic-mock_runcry17@localhost\")\n", + "from aiida_crystal17.tests.utils import get_or_create_local_computer, get_or_create_code\n", + "computer = get_or_create_local_computer('work_directory', 'localhost')\n", + "code = get_or_create_code('crystal17.main', computer, 'mock_runcry17')\n", "code.get_full_text_info()" ] }, @@ -247,7 +256,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "The :py:class:`aiida_crystal17.data.input_params.CryInputParamsData`\n", + "The :py:class:`~aiida_crystal17.data.input_params.CryInputParamsData`\n", "supplies (geometry independent) data required to create the `input.d12` file." ] }, @@ -362,7 +371,7 @@ "source": [ "It is also possible to reverse engineer the input data,\n", "from an existing input file, using\n", - ":py:class:`aiida_crystal17.parsers.inputd12_read.extract_data`." + ":py:class:`~aiida_crystal17.parsers.inputd12_read.extract_data`." ] }, { @@ -787,7 +796,7 @@ "metadata": {}, "source": [ "Basis sets are stored as separate\n", - ":py:class:`aiida_crystal17.data.basis_set.BasisSetData` nodes,\n", + ":py:class:`~aiida_crystal17.data.basis_set.BasisSetData` nodes,\n", "in a similar fashion to :py:class:`~aiida.orm.nodes.data.upf.UpfData`.\n", "They are created individually from a text file,\n", "which contains the content of the basis set\n", @@ -1048,7 +1057,7 @@ "basis vectors and atomic positions, provided by the ``structure``,\n", "we also need to specify the atomic symmetry of the structure.\n", "\n", - ":py:class:`aiida_crystal17.data.symmetry.SymmetryData` is used to store this data, as a validated dictionary.\n", + ":py:class:`~aiida_crystal17.data.symmetry.SymmetryData` is used to store this data, as a validated dictionary.\n", "\n", ".. note::\n", "\n", @@ -1558,7 +1567,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - ":py:class:`aiida_crystal17.calculations.cry_main.CryMainCalculation`\n", + ":py:class:`~aiida_crystal17.calculations.cry_main.CryMainCalculation`\n", "provides a helper function to create, populate and validate the input builder." ] }, @@ -1620,8 +1629,8 @@ " symmetry=sym_result2.result[\"symmetry\"],\n", " bases=\"sto3g\",\n", " code=Code.objects.get(label=\"crystal17.basic-mock_runcry17@localhost\"),\n", - " options={\"resources\": {\n", - " \"num_machines\": 1, \"num_mpiprocs_per_machine\": 1}}\n", + " metadata={\"options\": {\"resources\": {\n", + " \"num_machines\": 1, \"num_mpiprocs_per_machine\": 1}}}\n", ")\n", "display_json(calc_builder)" ] @@ -1825,7 +1834,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "The :py:class:`aiida_crystal17.graph.Graph` can be used to visualise the calculations provenance graph:" + "The :py:class:`~aiida_crystal17.graph.Graph` can be used to visualise the calculations provenance graph:" ] }, { @@ -2122,7 +2131,7 @@ "width": "256px" }, "toc_section_display": true, - "toc_window_display": true + "toc_window_display": false } }, "nbformat": 4, diff --git a/docs/source/user_guide/calc_main_immigrant.ipynb b/docs/source/user_guide/calc_main_immigrant.ipynb index 6142ee3..e55c9db 100644 --- a/docs/source/user_guide/calc_main_immigrant.ipynb +++ b/docs/source/user_guide/calc_main_immigrant.ipynb @@ -38,18 +38,24 @@ { "cell_type": "code", "execution_count": 1, - "metadata": {}, + "metadata": { + "init_cell": true + }, "outputs": [], "source": [ "from aiida import load_profile\n", "profile = load_profile()\n", "import os\n", "from aiida_crystal17.tests import TEST_DIR\n", + "from aiida_crystal17.tests.utils import (\n", + " get_or_create_local_computer, get_or_create_code, \n", + " get_default_metadata)\n", "from aiida_crystal17.immigration.create_inputs import populate_builder\n", - "from aiida_crystal17.immigration.cry_main import migrate_as_main\n", + "from aiida_crystal17.immigration.create_calcjob import create_crymain\n", "from aiida_crystal17.common import display_json\n", "from aiida_crystal17.graph import Graph\n", - "from aiida.orm import Code, FolderData" + "from aiida.orm import Code\n", + "from aiida.common.folders import Folder" ] }, { @@ -63,7 +69,17 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "computer = get_or_create_local_computer('work_directory', 'localhost')\n", + "code = get_or_create_code('crystal17.main', computer, 'mock_runcry17')" + ] + }, + { + "cell_type": "code", + "execution_count": 3, "metadata": {}, "outputs": [ { @@ -72,31 +88,38 @@ "```json\n", "{\n", " \"metadata\": {\n", - " \"options\": {}\n", + " \"options\": {\n", + " \"resources\": {\n", + " \"num_machines\": 1,\n", + " \"num_mpiprocs_per_machine\": 1\n", + " },\n", + " \"max_wallclock_seconds\": 1800,\n", + " \"withmpi\": false\n", + " }\n", " },\n", " \"basissets\": {\n", " \"Ni\": [\n", - " \"uuid: cc07c606-1367-47db-a54a-245a2fa785d9 (pk: 438)\"\n", + " \"uuid: a98a32f5-bbbd-478d-818b-44a89b6e48c1 (pk: 914)\"\n", " ],\n", " \"O\": [\n", - " \"uuid: 8ff5a170-ee9f-452a-a9ef-1afdf33272a8 (pk: 439)\"\n", + " \"uuid: 5c31e0c9-07ca-4f80-871b-3dbbbb1986a4 (pk: 915)\"\n", " ]\n", " },\n", " \"parameters\": [\n", - " \"uuid: f1c8ac66-18d7-419e-ba72-18ca28a49aff (unstored)\"\n", + " \"uuid: fc0e480d-d0e7-4bbd-9f55-cf0883d2ed60 (unstored)\"\n", " ],\n", " \"structure\": [\n", - " \"uuid: 5db55528-f00e-4788-b391-d020c9cc4be0 (unstored)\"\n", + " \"uuid: cfafaaa0-3ab6-42a1-8977-e5cf64c7182b (unstored)\"\n", " ],\n", " \"symmetry\": [\n", - " \"uuid: acb10d45-3e66-4582-a0b0-ff444221ccf5 (unstored)\"\n", + " \"uuid: 854d24ba-a582-465a-be8f-48b724760686 (unstored)\"\n", " ],\n", " \"kinds\": [\n", - " \"uuid: a7ab07ff-1ab0-4647-a084-ff62e49a3bda (unstored)\"\n", + " \"uuid: 7e4c5d65-da34-422d-961f-09f7083e862b (unstored)\"\n", " ],\n", " \"code\": [\n", - " \"Remote code 'crystal17.basic-mock_runcry17@localhost' on localhost,\",\n", - " \"pk: 7, uuid: 6a3db008-b5ab-4308-baf9-d18a39ca4ad5\"\n", + " \"Remote code 'crystal17.main-mock_runcry17@localhost' on localhost, pk:\",\n", + " \"913, uuid: 02c1e8ff-5d7b-4e10-8fc9-e9b0aa8077d7\"\n", " ]\n", "}\n", "```" @@ -107,20 +130,11 @@ } ], "source": [ - "inpath = os.path.join(TEST_DIR, \"input_files\", 'nio_sto3g_afm_opt.crystal.d12')\n", - "outpath = os.path.join(TEST_DIR, \"output_files\",\n", - " 'nio_sto3g_afm_opt.crystal.out')\n", - "\n", - "folder = FolderData()\n", - "folder.put_object_from_file(inpath, \"main.d12\")\n", - "folder.put_object_from_file(outpath, \"main.out\")\n", - "\n", - "code = Code.objects.get(label=\"crystal17.basic-mock_runcry17@localhost\")\n", - "\n", "builder = populate_builder(\n", - " folder, \n", - " input_name=\"main.d12\", output_name=\"main.out\",\n", - " code=code)\n", + " TEST_DIR, \n", + " input_name=os.path.join(\"input_files\", 'nio_sto3g_afm_opt.crystal.d12'), \n", + " output_name=os.path.join(\"output_files\", 'nio_sto3g_afm_opt.crystal.out'),\n", + " code=code, metadata=get_default_metadata())\n", "\n", "display_json(builder)" ] @@ -129,7 +143,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - ":py:func:`aiida_crystal17.immigration.cry_main.migrate_as_main`\n", + ":py:func:`aiida_crystal17.immigration.create_calcjob.create_crymain`\n", "creates a `CalcJobNode` and uses the above function,\n", "and the `crystal17.main` parser, to create and attach incoming and outgoing nodes,\n", "replicating a full calculation." @@ -137,36 +151,30 @@ }, { "cell_type": "code", - "execution_count": 26, + "execution_count": 4, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "" + "" ] }, - "execution_count": 26, + "execution_count": 4, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "folder = FolderData()\n", - "folder.put_object_from_file(inpath, \"main.d12\")\n", - "folder.put_object_from_file(outpath, \"main.out\")\n", - "calc_node = migrate_as_main(\n", - " folder, code,\n", - " input_name='main.d12', output_name='main.out', \n", - " resources=(('num_mpiprocs_per_machine', 1), ('num_machines', 1)), \n", - " withmpi=True, store_all=True\n", - ")\n", + "calc_node = create_crymain(\n", + " builder, TEST_DIR, \n", + " os.path.join(\"output_files\", 'nio_sto3g_afm_opt.crystal.out'))\n", "calc_node" ] }, { "cell_type": "code", - "execution_count": 27, + "execution_count": 5, "metadata": { "ipub": { "figure": { @@ -189,166 +197,166 @@ "\n", "%3\n", "\n", - "\n", + "\n", "\n", - "N460\n", - "\n", - "CryMainCalculation (460)\n", - "State: finished\n", - "Exit Code: 0\n", + "N945\n", + "\n", + "CryMainCalculation (945)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N463\n", - "\n", - "FolderData (463)\n", + "N948\n", + "\n", + "StructureData (948)\n", + "Ni2O2\n", "\n", - "\n", + "\n", "\n", - "N460->N463\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", + "N945->N948\n", + "\n", + "\n", + "CREATE\n", + "structure\n", "\n", - "\n", + "\n", "\n", - "N462\n", - "\n", - "StructureData (462)\n", - "Ni2O2\n", + "N947\n", + "\n", + "Dict (947)\n", "\n", - "\n", + "\n", "\n", - "N460->N462\n", - "\n", - "\n", - "CREATE\n", - "structure\n", + "N945->N947\n", + "\n", + "\n", + "CREATE\n", + "results\n", "\n", - "\n", + "\n", "\n", - "N461\n", - "\n", - "Dict (461)\n", + "N946\n", + "\n", + "FolderData (946)\n", "\n", - "\n", + "\n", "\n", - "N460->N461\n", - "\n", - "\n", - "CREATE\n", - "results\n", + "N945->N946\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", "\n", - "\n", + "\n", "\n", - "N439\n", - "\n", - "BasisSetData (439)\n", + "N913\n", + "\n", + "Code (913)\n", + "mock_runcry17@localhost\n", "\n", - "\n", + "\n", "\n", - "N439->N460\n", - "\n", - "\n", - "INPUT_CALC\n", - "basissets__O\n", + "N913->N945\n", + "\n", + "\n", + "INPUT_CALC\n", + "code\n", "\n", - "\n", + "\n", "\n", - "N438\n", - "\n", - "BasisSetData (438)\n", + "N944\n", + "\n", + "KindData (944)\n", "\n", - "\n", + "\n", "\n", - "N438->N460\n", - "\n", - "\n", - "INPUT_CALC\n", - "basissets__Ni\n", + "N944->N945\n", + "\n", + "\n", + "INPUT_CALC\n", + "kinds\n", "\n", - "\n", + "\n", "\n", - "N459\n", - "\n", - "KindData (459)\n", + "N943\n", + "\n", + "SymmetryData (943)\n", + "symmops: 16\n", "\n", - "\n", + "\n", "\n", - "N459->N460\n", - "\n", - "\n", - "INPUT_CALC\n", - "kinds\n", + "N943->N945\n", + "\n", + "\n", + "INPUT_CALC\n", + "symmetry\n", "\n", - "\n", + "\n", "\n", - "N458\n", - "\n", - "SymmetryData (458)\n", - "symmops: 16\n", + "N942\n", + "\n", + "StructureData (942)\n", + "Ni2O2\n", "\n", - "\n", + "\n", "\n", - "N458->N460\n", - "\n", - "\n", - "INPUT_CALC\n", - "symmetry\n", + "N942->N945\n", + "\n", + "\n", + "INPUT_CALC\n", + "structure\n", "\n", - "\n", + "\n", "\n", - "N457\n", - "\n", - "CryInputParamsData (457)\n", + "N941\n", + "\n", + "CryInputParamsData (941)\n", "\n", - "\n", + "\n", "\n", - "N457->N460\n", - "\n", - "\n", - "INPUT_CALC\n", - "parameters\n", + "N941->N945\n", + "\n", + "\n", + "INPUT_CALC\n", + "parameters\n", "\n", - "\n", + "\n", "\n", - "N456\n", - "\n", - "StructureData (456)\n", - "Ni2O2\n", + "N915\n", + "\n", + "BasisSetData (915)\n", "\n", - "\n", + "\n", "\n", - "N456->N460\n", - "\n", - "\n", - "INPUT_CALC\n", - "structure\n", + "N915->N945\n", + "\n", + "\n", + "INPUT_CALC\n", + "basissets__O\n", "\n", - "\n", + "\n", "\n", - "N7\n", - "\n", - "Code (7)\n", - "mock_runcry17@localhost\n", + "N914\n", + "\n", + "BasisSetData (914)\n", "\n", - "\n", + "\n", "\n", - "N7->N460\n", - "\n", - "\n", - "INPUT_CALC\n", - "code\n", + "N914->N945\n", + "\n", + "\n", + "INPUT_CALC\n", + "basissets__Ni\n", "\n", "\n", "\n" ], "text/plain": [ - "" + "" ] }, - "execution_count": 27, + "execution_count": 5, "metadata": {}, "output_type": "execute_result" } @@ -363,23 +371,35 @@ }, { "cell_type": "code", - "execution_count": 28, + "execution_count": 6, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "{'exit_status': 0,\n", - " 'input_file_name': 'main.d12',\n", + "{'sealed': True,\n", + " 'exit_status': 0,\n", + " 'process_state': 'finished',\n", + " 'retrieve_list': ['main.d12', 'main.out'],\n", " 'output_main_file_name': 'main.out',\n", - " 'withmpi': True,\n", - " 'resources': {'num_machines': 1, 'num_mpiprocs_per_machine': 1},\n", - " 'immigrated': True,\n", - " 'process_label': 'CryMainCalculation',\n", - " 'process_state': 'finished'}" + " 'external_file_name': 'main.gui',\n", + " 'input_file_name': 'main.d12',\n", + " 'parser_name': 'crystal17.main',\n", + " 'append_text': '',\n", + " 'prepend_text': '',\n", + " 'environment_variables': {},\n", + " 'import_sys_environment': True,\n", + " 'mpirun_extra_params': [],\n", + " 'custom_scheduler_commands': '',\n", + " 'scheduler_stderr': '_scheduler-stderr.txt',\n", + " 'scheduler_stdout': '_scheduler-stdout.txt',\n", + " 'withmpi': False,\n", + " 'max_wallclock_seconds': 1800,\n", + " 'resources': {'num_mpiprocs_per_machine': 1, 'num_machines': 1},\n", + " 'process_label': 'CryMainCalculation'}" ] }, - "execution_count": 28, + "execution_count": 6, "metadata": {}, "output_type": "execute_result" } @@ -387,10 +407,31 @@ "source": [ "calc_node.attributes" ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'immigration_mod': 'aiida_crystal17.immigration.create_calcjob',\n", + " 'immigrated': True,\n", + " '_aiida_hash': 'a9acba882771f44c66420794489621124f3e1446bd8ca6bdbb8ae8730da6b854'}" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "calc_node.extras" + ] } ], "metadata": { - "celltoolbar": "Edit Metadata", "hide_input": false, "kernelspec": { "display_name": "Python 3", diff --git a/setup.json b/setup.json index 40f51d9..7bec443 100644 --- a/setup.json +++ b/setup.json @@ -13,10 +13,11 @@ "Topic :: Scientific/Engineering :: Physics", "Framework :: AiiDA" ], - "version": "0.5.0b2", + "version": "0.5.0b3", "entry_points": { "console_scripts": [ - "mock_runcry17 = aiida_crystal17.tests.mock_runcry17:main" + "mock_runcry17 = aiida_crystal17.tests.mock_runcry17:main", + "mock_gulp = aiida_crystal17.tests.mock_gulp:main" ], "aiida.data": [ "crystal17.parameters = aiida_crystal17.data.input_params:CryInputParamsData", @@ -26,30 +27,42 @@ ], "aiida.calculations": [ "crystal17.basic = aiida_crystal17.calculations.cry_basic:CryBasicCalculation", - "crystal17.main = aiida_crystal17.calculations.cry_main:CryMainCalculation" + "crystal17.main = aiida_crystal17.calculations.cry_main:CryMainCalculation", + "gulp.single = aiida_crystal17.gulp.calculations.gulp_single:GulpSingleCalculation", + "gulp.optimize = aiida_crystal17.gulp.calculations.gulp_optimize:GulpOptCalculation" ], "aiida.parsers": [ - "crystal17.main = aiida_crystal17.parsers.cry_main:CryMainParser" + "crystal17.main = aiida_crystal17.parsers.cry_main:CryMainParser", + "gulp.single = aiida_crystal17.gulp.parsers.parse_main:GulpSingleParser", + "gulp.optimize = aiida_crystal17.gulp.parsers.parse_main:GulpOptParser" ], "aiida.workflows": [ "crystal17.sym3d = aiida_crystal17.workflows.symmetrise_3d_struct:Symmetrise3DStructure" ], "aiida.cmdline.data": [ "crystal17.symmetry = aiida_crystal17.cmndline.symmetry:symmetry", - "crystal17.basis = aiida_crystal17.cmndline.basis_set:basisset" + "crystal17.basis = aiida_crystal17.cmndline.basis_set:basisset", + "gulp.potentials = aiida_crystal17.gulp.cmndline.potentials:potentials" + ], + "gulp.potentials": [ + "reaxff = aiida_crystal17.gulp.potentials.reaxff:PotentialWriterReaxff", + "lj = aiida_crystal17.gulp.potentials.lj:PotentialWriterLJ" ] }, "include_package_data": true, "reentry_register": true, "install_requires": [ - "aiida-core==1.0.0b2", - "numpy==1.16.1", + "aiida-core==1.0.0b3", + "six", + "ruamel.yaml", "ejplugins>=0.9.7", "jsonextended>=0.7.10", + "numpy==1.16.1", "spglib>=1.10.0,<2.0.0", "ase>=3.12.0,<4.0.0", - "graphviz", - "ruamel.yaml" + "PyCifRW==4.2.1; python_version < '3'", + "PyCifRW==4.4; python_version >= '3'", + "graphviz" ], "extras_require": { "testing": [ @@ -60,7 +73,8 @@ "wheel>=0.31", "coverage", "pytest-cov", - "pytest-timeout" + "pytest-timeout", + "pytest-regressions" ], "code_style": [ "flake8<3.8.0,>=3.7.0"