/usr/share/psi/databases/HBC6.py is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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#@BEGIN LICENSE
#
# PSI4: an ab initio quantum chemistry software package
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
#@END LICENSE
#
"""
| Database (Sherrill) of interaction energies for dissociation curves of doubly hydrogen-bonded bimolecular complexes.
| Geometries from and original reference interaction energies from Thanthiriwatte et al. JCTC 7 88 (2011).
| Revised reference interaction energies from Marshall et al. JCP 135 194102 (2011).
- **cp** ``'off'`` || ``'on'``
- **rlxd** ``'off'`` || ``'on'``
- **benchmark**
- ``'HBC60'`` Thanthiriwatte et al. JCTC 7 88 (2011).
- |dl| ``'HBC6A'`` |dr| Marshall et al. JCP 135 194102 (2011).
- ``'HBC6ARLX'`` Sherrill group, unpublished.
- **subset**
- ``'small'``
- ``'large'``
- ``'equilibrium'`` equilibrium points for the six systems
- ``'FaOOFaOO'`` dissociation curve for formic acid dimer
- ``'FaONFaON'`` dissociation curve for formamide dimer
- ``'FaNNFaNN'`` dissociation curve for formamidine dimer
- ``'FaOOFaON'`` dissociation curve for formic acid- formamide complex
- ``'FaONFaNN'`` dissociation curve for formamide- formamidine complex
- ``'FaOOFaNN'`` dissociation curve for formic acid- formamidine complex
"""
import re
import qcdb
# <<< HBC6 Database Module >>>
dbse = 'HBC1'
# <<< Database Members >>>
FaOOFaOO = []
FaONFaON = []
FaNNFaNN = []
FaOOFaON = []
FaONFaNN = []
FaOOFaNN = []
dist = [3.4, 3.5, 3.6, 3.7, 3.8, 3.9, 4.0, 4.1, 4.2, 4.3, 4.4, 4.6, 4.8, 5.0, 5.4, 5.8, 6.4, 7.0, 8.0, 10.0]
for d in dist:
FaOOFaOO.append('FaOOFaOO-' + str(d))
FaONFaON.append('FaONFaON-' + str(d))
FaNNFaNN.append('FaNNFaNN-' + str(d))
FaOOFaON.append('FaOOFaON-' + str(d))
FaONFaNN.append('FaONFaNN-' + str(d))
dist = [3.6, 3.7, 3.8, 3.9, 4.0, 4.1, 4.2, 4.3, 4.4, 4.6, 4.8, 5.0, 5.4, 5.8, 6.4, 7.0, 8.0, 10.0]
for d in dist:
FaOOFaNN.append('FaOOFaNN-' + str(d))
temp = [FaOOFaOO, FaONFaON, FaNNFaNN, FaOOFaON, FaONFaNN, FaOOFaNN]
HRXN = sum(temp, [])
HRXN_SM = ['FaOOFaOO-8.0', 'FaOOFaON-5.0']
HRXN_LG = ['FaNNFaNN-3.6']
HRXN_EQ = ['FaOOFaOO-3.6', 'FaONFaON-4.0', 'FaNNFaNN-4.1', 'FaOOFaON-3.8', 'FaONFaNN-4.0', 'FaOOFaNN-3.6']
# <<< Chemical Systems Involved >>>
RXNM = {} # reaction matrix of reagent contributions per reaction
RXNM_CPRLX = {} # reaction matrix of reagent contributions per reaction for counterpoise- and deformation-corrected
ACTV = {} # order of active reagents per reaction
ACTV_CP = {} # order of active reagents per counterpoise-corrected reaction
ACTV_SA = {} # order of active reagents for non-supramolecular calculations
ACTV_RLX = {} # order of active reagents for deformation-corrected reaction
ACTV_CPRLX = {} # order of active reagents for counterpoise- and deformation-corrected reaction
monopattern = re.compile(r'^(....)(....)-(.+)$')
for rxn in HRXN:
molname = monopattern.match(rxn)
if (rxn in FaOOFaOO) or (rxn in FaONFaON) or (rxn in FaNNFaNN):
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn): +1,
'%s-%s-monoA-CP' % (dbse, rxn): -2,
'%s-%s-monoA-unCP' % (dbse, rxn): -2,
'%s-%s-mono-RLX' % (dbse, molname.group(1)): -2 }
RXNM_CPRLX['%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn): +1,
'%s-%s-monoA-CP' % (dbse, rxn): -2,
'%s-%s-monoA-unCP' % (dbse, rxn): +2,
'%s-%s-mono-RLX' % (dbse, molname.group(1)): -2 }
ACTV_SA[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn) ]
ACTV_RLX[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-mono-RLX' % (dbse, molname.group(1)) ]
ACTV_CPRLX['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoA-unCP' % (dbse, rxn),
'%s-%s-mono-RLX' % (dbse, molname.group(1)) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-unCP' % (dbse, rxn) ]
elif (rxn in FaOOFaON) or (rxn in FaONFaNN) or (rxn in FaOOFaNN):
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn): +1,
'%s-%s-monoA-CP' % (dbse, rxn): -1,
'%s-%s-monoB-CP' % (dbse, rxn): -1,
'%s-%s-monoA-unCP' % (dbse, rxn): -1,
'%s-%s-monoB-unCP' % (dbse, rxn): -1,
'%s-%s-mono-RLX' % (dbse, molname.group(1)): -1,
'%s-%s-mono-RLX' % (dbse, molname.group(2)): -1 }
RXNM_CPRLX['%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn): +1,
'%s-%s-monoA-CP' % (dbse, rxn): -1,
'%s-%s-monoB-CP' % (dbse, rxn): -1,
'%s-%s-monoA-unCP' % (dbse, rxn): +1,
'%s-%s-monoB-unCP' % (dbse, rxn): +1,
'%s-%s-mono-RLX' % (dbse, molname.group(1)): -1,
'%s-%s-mono-RLX' % (dbse, molname.group(2)): -1 }
ACTV_SA[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV_RLX[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-mono-RLX' % (dbse, molname.group(1)),
'%s-%s-mono-RLX' % (dbse, molname.group(2)) ]
ACTV_CPRLX['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn),
'%s-%s-monoA-unCP' % (dbse, rxn),
'%s-%s-monoB-unCP' % (dbse, rxn),
'%s-%s-mono-RLX' % (dbse, molname.group(1)),
'%s-%s-mono-RLX' % (dbse, molname.group(2)) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-unCP' % (dbse, rxn),
'%s-%s-monoB-unCP' % (dbse, rxn) ]
# <<< Reference Values >>>
BIND = {}
# Original publication
BIND_HBC60 = {}
BIND_HBC60['%s-FaOOFaOO-3.4' % (dbse)] = -19.834
BIND_HBC60['%s-FaOOFaOO-3.5' % (dbse)] = -20.027
BIND_HBC60['%s-FaOOFaOO-3.6' % (dbse)] = -20.060 # FaOOFaOO minimum
BIND_HBC60['%s-FaOOFaOO-3.7' % (dbse)] = -19.776
BIND_HBC60['%s-FaOOFaOO-3.8' % (dbse)] = -19.132
BIND_HBC60['%s-FaOOFaOO-3.9' % (dbse)] = -18.161
BIND_HBC60['%s-FaOOFaOO-4.0' % (dbse)] = -16.943
BIND_HBC60['%s-FaOOFaOO-4.1' % (dbse)] = -15.574
BIND_HBC60['%s-FaOOFaOO-4.2' % (dbse)] = -14.148
BIND_HBC60['%s-FaOOFaOO-4.3' % (dbse)] = -12.736
BIND_HBC60['%s-FaOOFaOO-4.4' % (dbse)] = -11.392
BIND_HBC60['%s-FaOOFaOO-4.6' % (dbse)] = -9.014
BIND_HBC60['%s-FaOOFaOO-4.8' % (dbse)] = -7.091
BIND_HBC60['%s-FaOOFaOO-5.0' % (dbse)] = -5.590
BIND_HBC60['%s-FaOOFaOO-5.4' % (dbse)] = -3.548
BIND_HBC60['%s-FaOOFaOO-5.8' % (dbse)] = -2.325
BIND_HBC60['%s-FaOOFaOO-6.4' % (dbse)] = -1.320
BIND_HBC60['%s-FaOOFaOO-7.0' % (dbse)] = -0.801
BIND_HBC60['%s-FaOOFaOO-8.0' % (dbse)] = -0.394
BIND_HBC60['%s-FaOOFaOO-10.0' % (dbse)] = -0.132
BIND_HBC60['%s-FaONFaON-3.4' % (dbse)] = -6.726
BIND_HBC60['%s-FaONFaON-3.5' % (dbse)] = -10.191
BIND_HBC60['%s-FaONFaON-3.6' % (dbse)] = -12.781
BIND_HBC60['%s-FaONFaON-3.7' % (dbse)] = -14.667
BIND_HBC60['%s-FaONFaON-3.8' % (dbse)] = -15.919
BIND_HBC60['%s-FaONFaON-3.9' % (dbse)] = -16.582
BIND_HBC60['%s-FaONFaON-4.0' % (dbse)] = -16.714 # FaONFaON minimum
BIND_HBC60['%s-FaONFaON-4.1' % (dbse)] = -16.391
BIND_HBC60['%s-FaONFaON-4.2' % (dbse)] = -15.713
BIND_HBC60['%s-FaONFaON-4.3' % (dbse)] = -14.790
BIND_HBC60['%s-FaONFaON-4.4' % (dbse)] = -13.723
BIND_HBC60['%s-FaONFaON-4.6' % (dbse)] = -11.480
BIND_HBC60['%s-FaONFaON-4.8' % (dbse)] = -9.401
BIND_HBC60['%s-FaONFaON-5.0' % (dbse)] = -7.642
BIND_HBC60['%s-FaONFaON-5.4' % (dbse)] = -5.108
BIND_HBC60['%s-FaONFaON-5.8' % (dbse)] = -3.537
BIND_HBC60['%s-FaONFaON-6.4' % (dbse)] = -2.187
BIND_HBC60['%s-FaONFaON-7.0' % (dbse)] = -1.448
BIND_HBC60['%s-FaONFaON-8.0' % (dbse)] = -0.816
BIND_HBC60['%s-FaONFaON-10.0' % (dbse)] = -0.340
BIND_HBC60['%s-FaNNFaNN-3.4' % (dbse)] = -8.987
BIND_HBC60['%s-FaNNFaNN-3.5' % (dbse)] = -10.969
BIND_HBC60['%s-FaNNFaNN-3.6' % (dbse)] = -12.693
BIND_HBC60['%s-FaNNFaNN-3.7' % (dbse)] = -14.144
BIND_HBC60['%s-FaNNFaNN-3.8' % (dbse)] = -15.287
BIND_HBC60['%s-FaNNFaNN-3.9' % (dbse)] = -16.118
BIND_HBC60['%s-FaNNFaNN-4.0' % (dbse)] = -16.587
BIND_HBC60['%s-FaNNFaNN-4.1' % (dbse)] = -16.702 # FaNNFaNN minimum
BIND_HBC60['%s-FaNNFaNN-4.2' % (dbse)] = -16.452
BIND_HBC60['%s-FaNNFaNN-4.3' % (dbse)] = -15.901
BIND_HBC60['%s-FaNNFaNN-4.4' % (dbse)] = -15.102
BIND_HBC60['%s-FaNNFaNN-4.6' % (dbse)] = -13.047
BIND_HBC60['%s-FaNNFaNN-4.8' % (dbse)] = -10.810
BIND_HBC60['%s-FaNNFaNN-5.0' % (dbse)] = -8.733
BIND_HBC60['%s-FaNNFaNN-5.4' % (dbse)] = -5.539
BIND_HBC60['%s-FaNNFaNN-5.8' % (dbse)] = -3.521
BIND_HBC60['%s-FaNNFaNN-6.4' % (dbse)] = -1.861
BIND_HBC60['%s-FaNNFaNN-7.0' % (dbse)] = -1.050
BIND_HBC60['%s-FaNNFaNN-8.0' % (dbse)] = -0.463
BIND_HBC60['%s-FaNNFaNN-10.0' % (dbse)] = -0.123
BIND_HBC60['%s-FaOOFaON-3.4' % (dbse)] = -14.356
BIND_HBC60['%s-FaOOFaON-3.5' % (dbse)] = -16.486
BIND_HBC60['%s-FaOOFaON-3.6' % (dbse)] = -17.833
BIND_HBC60['%s-FaOOFaON-3.7' % (dbse)] = -18.543
BIND_HBC60['%s-FaOOFaON-3.8' % (dbse)] = -18.692 # FaOOFaON minimum
BIND_HBC60['%s-FaOOFaON-3.9' % (dbse)] = -18.347
BIND_HBC60['%s-FaOOFaON-4.0' % (dbse)] = -17.592
BIND_HBC60['%s-FaOOFaON-4.1' % (dbse)] = -16.537
BIND_HBC60['%s-FaOOFaON-4.2' % (dbse)] = -15.300
BIND_HBC60['%s-FaOOFaON-4.3' % (dbse)] = -13.989
BIND_HBC60['%s-FaOOFaON-4.4' % (dbse)] = -12.684
BIND_HBC60['%s-FaOOFaON-4.6' % (dbse)] = -10.274
BIND_HBC60['%s-FaOOFaON-4.8' % (dbse)] = -8.245
BIND_HBC60['%s-FaOOFaON-5.0' % (dbse)] = -6.613
BIND_HBC60['%s-FaOOFaON-5.4' % (dbse)] = -4.330
BIND_HBC60['%s-FaOOFaON-5.8' % (dbse)] = -2.935
BIND_HBC60['%s-FaOOFaON-6.4' % (dbse)] = -1.753
BIND_HBC60['%s-FaOOFaON-7.0' % (dbse)] = -1.121
BIND_HBC60['%s-FaOOFaON-8.0' % (dbse)] = -0.598
BIND_HBC60['%s-FaOOFaON-10.0' % (dbse)] = -0.227
BIND_HBC60['%s-FaONFaNN-3.4' % (dbse)] = -8.239
BIND_HBC60['%s-FaONFaNN-3.5' % (dbse)] = -10.918
BIND_HBC60['%s-FaONFaNN-3.6' % (dbse)] = -13.055
BIND_HBC60['%s-FaONFaNN-3.7' % (dbse)] = -14.717
BIND_HBC60['%s-FaONFaNN-3.8' % (dbse)] = -15.921
BIND_HBC60['%s-FaONFaNN-3.9' % (dbse)] = -16.672
BIND_HBC60['%s-FaONFaNN-4.0' % (dbse)] = -16.977 # FaONFaNN minimum
BIND_HBC60['%s-FaONFaNN-4.1' % (dbse)] = -16.865
BIND_HBC60['%s-FaONFaNN-4.2' % (dbse)] = -16.390
BIND_HBC60['%s-FaONFaNN-4.3' % (dbse)] = -15.631
BIND_HBC60['%s-FaONFaNN-4.4' % (dbse)] = -14.676
BIND_HBC60['%s-FaONFaNN-4.6' % (dbse)] = -12.490
BIND_HBC60['%s-FaONFaNN-4.8' % (dbse)] = -10.304
BIND_HBC60['%s-FaONFaNN-5.0' % (dbse)] = -8.362
BIND_HBC60['%s-FaONFaNN-5.4' % (dbse)] = -5.445
BIND_HBC60['%s-FaONFaNN-5.8' % (dbse)] = -3.617
BIND_HBC60['%s-FaONFaNN-6.4' % (dbse)] = -2.087
BIND_HBC60['%s-FaONFaNN-7.0' % (dbse)] = -1.295
BIND_HBC60['%s-FaONFaNN-8.0' % (dbse)] = -0.663
BIND_HBC60['%s-FaONFaNN-10.0' % (dbse)] = -0.237
BIND_HBC60['%s-FaOOFaNN-3.6' % (dbse)] = -26.289 # FaNNFaNN minimum
BIND_HBC60['%s-FaOOFaNN-3.7' % (dbse)] = -24.035
BIND_HBC60['%s-FaOOFaNN-3.8' % (dbse)] = -23.017
BIND_HBC60['%s-FaOOFaNN-3.9' % (dbse)] = -22.133
BIND_HBC60['%s-FaOOFaNN-4.0' % (dbse)] = -21.122
BIND_HBC60['%s-FaOOFaNN-4.1' % (dbse)] = -19.920
BIND_HBC60['%s-FaOOFaNN-4.2' % (dbse)] = -18.544
BIND_HBC60['%s-FaOOFaNN-4.3' % (dbse)] = -17.056
BIND_HBC60['%s-FaOOFaNN-4.4' % (dbse)] = -15.526
BIND_HBC60['%s-FaOOFaNN-4.6' % (dbse)] = -12.583
BIND_HBC60['%s-FaOOFaNN-4.8' % (dbse)] = -10.031
BIND_HBC60['%s-FaOOFaNN-5.0' % (dbse)] = -7.960
BIND_HBC60['%s-FaOOFaNN-5.4' % (dbse)] = -5.069
BIND_HBC60['%s-FaOOFaNN-5.8' % (dbse)] = -3.336
BIND_HBC60['%s-FaOOFaNN-6.4' % (dbse)] = -1.906
BIND_HBC60['%s-FaOOFaNN-7.0' % (dbse)] = -1.170
BIND_HBC60['%s-FaOOFaNN-8.0' % (dbse)] = -0.587
BIND_HBC60['%s-FaOOFaNN-10.0' % (dbse)] = -0.202
# Current revision
BIND_HBC6A = {}
BIND_HBC6A['%s-FaOOFaOO-3.4' % (dbse)] = -19.627
BIND_HBC6A['%s-FaOOFaOO-3.5' % (dbse)] = -19.850
BIND_HBC6A['%s-FaOOFaOO-3.6' % (dbse)] = -19.910 # FaOOFaOO minimum
BIND_HBC6A['%s-FaOOFaOO-3.7' % (dbse)] = -19.650
BIND_HBC6A['%s-FaOOFaOO-3.8' % (dbse)] = -19.027
BIND_HBC6A['%s-FaOOFaOO-3.9' % (dbse)] = -18.075
BIND_HBC6A['%s-FaOOFaOO-4.0' % (dbse)] = -16.873
BIND_HBC6A['%s-FaOOFaOO-4.1' % (dbse)] = -15.517
BIND_HBC6A['%s-FaOOFaOO-4.2' % (dbse)] = -14.100
BIND_HBC6A['%s-FaOOFaOO-4.3' % (dbse)] = -12.697
BIND_HBC6A['%s-FaOOFaOO-4.4' % (dbse)] = -11.360
BIND_HBC6A['%s-FaOOFaOO-4.6' % (dbse)] = -8.990
BIND_HBC6A['%s-FaOOFaOO-4.8' % (dbse)] = -7.074
BIND_HBC6A['%s-FaOOFaOO-5.0' % (dbse)] = -5.577
BIND_HBC6A['%s-FaOOFaOO-5.4' % (dbse)] = -3.539
BIND_HBC6A['%s-FaOOFaOO-5.8' % (dbse)] = -2.323
BIND_HBC6A['%s-FaOOFaOO-6.4' % (dbse)] = -1.320
BIND_HBC6A['%s-FaOOFaOO-7.0' % (dbse)] = -0.802
BIND_HBC6A['%s-FaOOFaOO-8.0' % (dbse)] = -0.397
BIND_HBC6A['%s-FaOOFaOO-10.0' % (dbse)] = -0.135
BIND_HBC6A['%s-FaONFaON-3.4' % (dbse)] = -6.556
BIND_HBC6A['%s-FaONFaON-3.5' % (dbse)] = -10.027
BIND_HBC6A['%s-FaONFaON-3.6' % (dbse)] = -12.628
BIND_HBC6A['%s-FaONFaON-3.7' % (dbse)] = -14.529
BIND_HBC6A['%s-FaONFaON-3.8' % (dbse)] = -15.796
BIND_HBC6A['%s-FaONFaON-3.9' % (dbse)] = -16.475
BIND_HBC6A['%s-FaONFaON-4.0' % (dbse)] = -16.622 # FaONFaON minimum
BIND_HBC6A['%s-FaONFaON-4.1' % (dbse)] = -16.313
BIND_HBC6A['%s-FaONFaON-4.2' % (dbse)] = -15.647
BIND_HBC6A['%s-FaONFaON-4.3' % (dbse)] = -14.735
BIND_HBC6A['%s-FaONFaON-4.4' % (dbse)] = -13.678
BIND_HBC6A['%s-FaONFaON-4.6' % (dbse)] = -11.448
BIND_HBC6A['%s-FaONFaON-4.8' % (dbse)] = -9.379
BIND_HBC6A['%s-FaONFaON-5.0' % (dbse)] = -7.626
BIND_HBC6A['%s-FaONFaON-5.4' % (dbse)] = -5.097
BIND_HBC6A['%s-FaONFaON-5.8' % (dbse)] = -3.528
BIND_HBC6A['%s-FaONFaON-6.4' % (dbse)] = -2.181
BIND_HBC6A['%s-FaONFaON-7.0' % (dbse)] = -1.443
BIND_HBC6A['%s-FaONFaON-8.0' % (dbse)] = -0.813
BIND_HBC6A['%s-FaONFaON-10.0' % (dbse)] = -0.337
BIND_HBC6A['%s-FaNNFaNN-3.4' % (dbse)] = -8.730
BIND_HBC6A['%s-FaNNFaNN-3.5' % (dbse)] = -10.725
BIND_HBC6A['%s-FaNNFaNN-3.6' % (dbse)] = -12.463
BIND_HBC6A['%s-FaNNFaNN-3.7' % (dbse)] = -13.932
BIND_HBC6A['%s-FaNNFaNN-3.8' % (dbse)] = -15.106
BIND_HBC6A['%s-FaNNFaNN-3.9' % (dbse)] = -15.950
BIND_HBC6A['%s-FaNNFaNN-4.0' % (dbse)] = -16.440
BIND_HBC6A['%s-FaNNFaNN-4.1' % (dbse)] = -16.575 # FaNNFaNN minimum
BIND_HBC6A['%s-FaNNFaNN-4.2' % (dbse)] = -16.344
BIND_HBC6A['%s-FaNNFaNN-4.3' % (dbse)] = -15.811
BIND_HBC6A['%s-FaNNFaNN-4.4' % (dbse)] = -15.028
BIND_HBC6A['%s-FaNNFaNN-4.6' % (dbse)] = -12.999
BIND_HBC6A['%s-FaNNFaNN-4.8' % (dbse)] = -10.780
BIND_HBC6A['%s-FaNNFaNN-5.0' % (dbse)] = -8.715
BIND_HBC6A['%s-FaNNFaNN-5.4' % (dbse)] = -5.532
BIND_HBC6A['%s-FaNNFaNN-5.8' % (dbse)] = -3.517
BIND_HBC6A['%s-FaNNFaNN-6.4' % (dbse)] = -1.861
BIND_HBC6A['%s-FaNNFaNN-7.0' % (dbse)] = -1.051
BIND_HBC6A['%s-FaNNFaNN-8.0' % (dbse)] = -0.466
BIND_HBC6A['%s-FaNNFaNN-10.0' % (dbse)] = -0.127
BIND_HBC6A['%s-FaOOFaON-3.4' % (dbse)] = -14.164
BIND_HBC6A['%s-FaOOFaON-3.5' % (dbse)] = -16.312
BIND_HBC6A['%s-FaOOFaON-3.6' % (dbse)] = -17.679
BIND_HBC6A['%s-FaOOFaON-3.7' % (dbse)] = -18.409
BIND_HBC6A['%s-FaOOFaON-3.8' % (dbse)] = -18.578 # FaOOFaON minimum
BIND_HBC6A['%s-FaOOFaON-3.9' % (dbse)] = -18.250
BIND_HBC6A['%s-FaOOFaON-4.0' % (dbse)] = -17.512
BIND_HBC6A['%s-FaOOFaON-4.1' % (dbse)] = -16.471
BIND_HBC6A['%s-FaOOFaON-4.2' % (dbse)] = -15.245
BIND_HBC6A['%s-FaOOFaON-4.3' % (dbse)] = -13.944
BIND_HBC6A['%s-FaOOFaON-4.4' % (dbse)] = -12.647
BIND_HBC6A['%s-FaOOFaON-4.6' % (dbse)] = -10.248
BIND_HBC6A['%s-FaOOFaON-4.8' % (dbse)] = -8.227
BIND_HBC6A['%s-FaOOFaON-5.0' % (dbse)] = -6.597
BIND_HBC6A['%s-FaOOFaON-5.4' % (dbse)] = -4.321
BIND_HBC6A['%s-FaOOFaON-5.8' % (dbse)] = -2.931
BIND_HBC6A['%s-FaOOFaON-6.4' % (dbse)] = -1.751
BIND_HBC6A['%s-FaOOFaON-7.0' % (dbse)] = -1.119
BIND_HBC6A['%s-FaOOFaON-8.0' % (dbse)] = -0.597
BIND_HBC6A['%s-FaOOFaON-10.0' % (dbse)] = -0.228
BIND_HBC6A['%s-FaONFaNN-3.4' % (dbse)] = -8.021
BIND_HBC6A['%s-FaONFaNN-3.5' % (dbse)] = -10.711
BIND_HBC6A['%s-FaONFaNN-3.6' % (dbse)] = -12.862
BIND_HBC6A['%s-FaONFaNN-3.7' % (dbse)] = -14.539
BIND_HBC6A['%s-FaONFaNN-3.8' % (dbse)] = -15.763
BIND_HBC6A['%s-FaONFaNN-3.9' % (dbse)] = -16.532
BIND_HBC6A['%s-FaONFaNN-4.0' % (dbse)] = -16.856 # FaONFaNN minimum
BIND_HBC6A['%s-FaONFaNN-4.1' % (dbse)] = -16.760
BIND_HBC6A['%s-FaONFaNN-4.2' % (dbse)] = -16.301
BIND_HBC6A['%s-FaONFaNN-4.3' % (dbse)] = -15.557
BIND_HBC6A['%s-FaONFaNN-4.4' % (dbse)] = -14.614
BIND_HBC6A['%s-FaONFaNN-4.6' % (dbse)] = -12.448
BIND_HBC6A['%s-FaONFaNN-4.8' % (dbse)] = -10.277
BIND_HBC6A['%s-FaONFaNN-5.0' % (dbse)] = -8.341
BIND_HBC6A['%s-FaONFaNN-5.4' % (dbse)] = -5.434
BIND_HBC6A['%s-FaONFaNN-5.8' % (dbse)] = -3.609
BIND_HBC6A['%s-FaONFaNN-6.4' % (dbse)] = -2.082
BIND_HBC6A['%s-FaONFaNN-7.0' % (dbse)] = -1.292
BIND_HBC6A['%s-FaONFaNN-8.0' % (dbse)] = -0.661
BIND_HBC6A['%s-FaONFaNN-10.0' % (dbse)] = -0.237
BIND_HBC6A['%s-FaOOFaNN-3.6' % (dbse)] = -26.064 # FaOOFaNN minimum
BIND_HBC6A['%s-FaOOFaNN-3.7' % (dbse)] = -23.841
BIND_HBC6A['%s-FaOOFaNN-3.8' % (dbse)] = -22.850
BIND_HBC6A['%s-FaOOFaNN-3.9' % (dbse)] = -21.990
BIND_HBC6A['%s-FaOOFaNN-4.0' % (dbse)] = -21.002
BIND_HBC6A['%s-FaOOFaNN-4.1' % (dbse)] = -19.819
BIND_HBC6A['%s-FaOOFaNN-4.2' % (dbse)] = -18.461
BIND_HBC6A['%s-FaOOFaNN-4.3' % (dbse)] = -16.988
BIND_HBC6A['%s-FaOOFaNN-4.4' % (dbse)] = -15.471
BIND_HBC6A['%s-FaOOFaNN-4.6' % (dbse)] = -12.546
BIND_HBC6A['%s-FaOOFaNN-4.8' % (dbse)] = -10.006
BIND_HBC6A['%s-FaOOFaNN-5.0' % (dbse)] = -7.942
BIND_HBC6A['%s-FaOOFaNN-5.4' % (dbse)] = -5.058
BIND_HBC6A['%s-FaOOFaNN-5.8' % (dbse)] = -3.328
BIND_HBC6A['%s-FaOOFaNN-6.4' % (dbse)] = -1.900
BIND_HBC6A['%s-FaOOFaNN-7.0' % (dbse)] = -1.166
BIND_HBC6A['%s-FaOOFaNN-8.0' % (dbse)] = -0.584
BIND_HBC6A['%s-FaOOFaNN-10.0' % (dbse)] = -0.200
# Current revision level with deformation correction
BIND_HBC6ARLX = {}
BIND_HBC6ARLX['%s-FaOOFaOO-3.4' % (dbse)] = -7.072
BIND_HBC6ARLX['%s-FaOOFaOO-3.5' % (dbse)] = -11.415
BIND_HBC6ARLX['%s-FaOOFaOO-3.6' % (dbse)] = -14.186
BIND_HBC6ARLX['%s-FaOOFaOO-3.7' % (dbse)] = -15.667
BIND_HBC6ARLX['%s-FaOOFaOO-3.8' % (dbse)] = -16.146 # FaOOFaOO minimum
BIND_HBC6ARLX['%s-FaOOFaOO-3.9' % (dbse)] = -15.900
BIND_HBC6ARLX['%s-FaOOFaOO-4.0' % (dbse)] = -15.171
BIND_HBC6ARLX['%s-FaOOFaOO-4.1' % (dbse)] = -14.153
BIND_HBC6ARLX['%s-FaOOFaOO-4.2' % (dbse)] = -12.993
BIND_HBC6ARLX['%s-FaOOFaOO-4.3' % (dbse)] = -11.792
BIND_HBC6ARLX['%s-FaOOFaOO-4.4' % (dbse)] = -10.617
BIND_HBC6ARLX['%s-FaOOFaOO-4.6' % (dbse)] = -8.486
BIND_HBC6ARLX['%s-FaOOFaOO-4.8' % (dbse)] = -6.731
BIND_HBC6ARLX['%s-FaOOFaOO-5.0' % (dbse)] = -5.341
BIND_HBC6ARLX['%s-FaOOFaOO-5.4' % (dbse)] = -3.416
BIND_HBC6ARLX['%s-FaOOFaOO-5.8' % (dbse)] = -2.251
BIND_HBC6ARLX['%s-FaOOFaOO-6.4' % (dbse)] = -1.284
BIND_HBC6ARLX['%s-FaOOFaOO-7.0' % (dbse)] = -0.784
BIND_HBC6ARLX['%s-FaOOFaOO-8.0' % (dbse)] = -0.389
BIND_HBC6ARLX['%s-FaOOFaOO-10.0' % (dbse)] = -0.133
BIND_HBC6ARLX['%s-FaONFaON-3.4' % (dbse)] = 4.943
BIND_HBC6ARLX['%s-FaONFaON-3.5' % (dbse)] = -1.431
BIND_HBC6ARLX['%s-FaONFaON-3.6' % (dbse)] = -6.432
BIND_HBC6ARLX['%s-FaONFaON-3.7' % (dbse)] = -10.102
BIND_HBC6ARLX['%s-FaONFaON-3.8' % (dbse)] = -12.566
BIND_HBC6ARLX['%s-FaONFaON-3.9' % (dbse)] = -14.000
BIND_HBC6ARLX['%s-FaONFaON-4.0' % (dbse)] = -14.603 # FaONFaON minimum
BIND_HBC6ARLX['%s-FaONFaON-4.1' % (dbse)] = -14.579
BIND_HBC6ARLX['%s-FaONFaON-4.2' % (dbse)] = -14.112
BIND_HBC6ARLX['%s-FaONFaON-4.3' % (dbse)] = -13.361
BIND_HBC6ARLX['%s-FaONFaON-4.4' % (dbse)] = -12.451
BIND_HBC6ARLX['%s-FaONFaON-4.6' % (dbse)] = -10.489
BIND_HBC6ARLX['%s-FaONFaON-4.8' % (dbse)] = -8.655
BIND_HBC6ARLX['%s-FaONFaON-5.0' % (dbse)] = -7.101
BIND_HBC6ARLX['%s-FaONFaON-5.4' % (dbse)] = -4.830
BIND_HBC6ARLX['%s-FaONFaON-5.8' % (dbse)] = -3.380
BIND_HBC6ARLX['%s-FaONFaON-6.4' % (dbse)] = -2.110
BIND_HBC6ARLX['%s-FaONFaON-7.0' % (dbse)] = -1.403
BIND_HBC6ARLX['%s-FaONFaON-8.0' % (dbse)] = -0.794
BIND_HBC6ARLX['%s-FaONFaON-10.0' % (dbse)] = -0.331
BIND_HBC6ARLX['%s-FaNNFaNN-3.4' % (dbse)] = 14.652
BIND_HBC6ARLX['%s-FaNNFaNN-3.5' % (dbse)] = 6.948
BIND_HBC6ARLX['%s-FaNNFaNN-3.6' % (dbse)] = 0.563
BIND_HBC6ARLX['%s-FaNNFaNN-3.7' % (dbse)] = -4.544
BIND_HBC6ARLX['%s-FaNNFaNN-3.8' % (dbse)] = -8.441
BIND_HBC6ARLX['%s-FaNNFaNN-3.9' % (dbse)] = -11.223
BIND_HBC6ARLX['%s-FaNNFaNN-4.0' % (dbse)] = -13.021
BIND_HBC6ARLX['%s-FaNNFaNN-4.1' % (dbse)] = -13.996
BIND_HBC6ARLX['%s-FaNNFaNN-4.2' % (dbse)] = -14.285 # FaNNFaNN minimum
BIND_HBC6ARLX['%s-FaNNFaNN-4.3' % (dbse)] = -14.074
BIND_HBC6ARLX['%s-FaNNFaNN-4.4' % (dbse)] = -13.501
BIND_HBC6ARLX['%s-FaNNFaNN-4.6' % (dbse)] = -11.755
BIND_HBC6ARLX['%s-FaNNFaNN-4.8' % (dbse)] = -9.767
BIND_HBC6ARLX['%s-FaNNFaNN-5.0' % (dbse)] = -7.915
BIND_HBC6ARLX['%s-FaNNFaNN-5.4' % (dbse)] = -5.073
BIND_HBC6ARLX['%s-FaNNFaNN-5.8' % (dbse)] = -3.259
BIND_HBC6ARLX['%s-FaNNFaNN-6.4' % (dbse)] = -1.742
BIND_HBC6ARLX['%s-FaNNFaNN-7.0' % (dbse)] = -0.990
BIND_HBC6ARLX['%s-FaNNFaNN-8.0' % (dbse)] = -0.441
BIND_HBC6ARLX['%s-FaNNFaNN-10.0' % (dbse)] = -0.121
BIND_HBC6ARLX['%s-FaOOFaON-3.4' % (dbse)] = -2.134
BIND_HBC6ARLX['%s-FaOOFaON-3.5' % (dbse)] = -7.505
BIND_HBC6ARLX['%s-FaOOFaON-3.6' % (dbse)] = -11.323
BIND_HBC6ARLX['%s-FaOOFaON-3.7' % (dbse)] = -13.775
BIND_HBC6ARLX['%s-FaOOFaON-3.8' % (dbse)] = -15.093
BIND_HBC6ARLX['%s-FaOOFaON-3.9' % (dbse)] = -15.524 # FaOOFaON minimum
BIND_HBC6ARLX['%s-FaOOFaON-4.0' % (dbse)] = -15.308
BIND_HBC6ARLX['%s-FaOOFaON-4.1' % (dbse)] = -14.658
BIND_HBC6ARLX['%s-FaOOFaON-4.2' % (dbse)] = -13.747
BIND_HBC6ARLX['%s-FaOOFaON-4.3' % (dbse)] = -12.705
BIND_HBC6ARLX['%s-FaOOFaON-4.4' % (dbse)] = -11.620
BIND_HBC6ARLX['%s-FaOOFaON-4.6' % (dbse)] = -9.536
BIND_HBC6ARLX['%s-FaOOFaON-4.8' % (dbse)] = -7.730
BIND_HBC6ARLX['%s-FaOOFaON-5.0' % (dbse)] = -6.252
BIND_HBC6ARLX['%s-FaOOFaON-5.4' % (dbse)] = -4.148
BIND_HBC6ARLX['%s-FaOOFaON-5.8' % (dbse)] = -2.834
BIND_HBC6ARLX['%s-FaOOFaON-6.4' % (dbse)] = -1.704
BIND_HBC6ARLX['%s-FaOOFaON-7.0' % (dbse)] = -1.094
BIND_HBC6ARLX['%s-FaOOFaON-8.0' % (dbse)] = -0.587
BIND_HBC6ARLX['%s-FaOOFaON-10.0' % (dbse)] = -0.226
BIND_HBC6ARLX['%s-FaONFaNN-3.4' % (dbse)] = 9.365
BIND_HBC6ARLX['%s-FaONFaNN-3.5' % (dbse)] = 2.303
BIND_HBC6ARLX['%s-FaONFaNN-3.6' % (dbse)] = -3.396
BIND_HBC6ARLX['%s-FaONFaNN-3.7' % (dbse)] = -7.780
BIND_HBC6ARLX['%s-FaONFaNN-3.8' % (dbse)] = -10.944
BIND_HBC6ARLX['%s-FaONFaNN-3.9' % (dbse)] = -13.026
BIND_HBC6ARLX['%s-FaONFaNN-4.0' % (dbse)] = -14.191
BIND_HBC6ARLX['%s-FaONFaNN-4.1' % (dbse)] = -14.622 # FaONFaNN minimum
BIND_HBC6ARLX['%s-FaONFaNN-4.2' % (dbse)] = -14.499
BIND_HBC6ARLX['%s-FaONFaNN-4.3' % (dbse)] = -13.984
BIND_HBC6ARLX['%s-FaONFaNN-4.4' % (dbse)] = -13.216
BIND_HBC6ARLX['%s-FaONFaNN-4.6' % (dbse)] = -11.325
BIND_HBC6ARLX['%s-FaONFaNN-4.8' % (dbse)] = -9.389
BIND_HBC6ARLX['%s-FaONFaNN-5.0' % (dbse)] = -7.664
BIND_HBC6ARLX['%s-FaONFaNN-5.4' % (dbse)] = -5.069
BIND_HBC6ARLX['%s-FaONFaNN-5.8' % (dbse)] = -3.412
BIND_HBC6ARLX['%s-FaONFaNN-6.4' % (dbse)] = -1.993
BIND_HBC6ARLX['%s-FaONFaNN-7.0' % (dbse)] = -1.245
BIND_HBC6ARLX['%s-FaONFaNN-8.0' % (dbse)] = -0.642
BIND_HBC6ARLX['%s-FaONFaNN-10.0' % (dbse)] = -0.232
BIND_HBC6ARLX['%s-FaOOFaNN-3.6' % (dbse)] = -12.415
BIND_HBC6ARLX['%s-FaOOFaNN-3.7' % (dbse)] = -15.329
BIND_HBC6ARLX['%s-FaOOFaNN-3.8' % (dbse)] = -17.085
BIND_HBC6ARLX['%s-FaOOFaNN-3.9' % (dbse)] = -17.872
BIND_HBC6ARLX['%s-FaOOFaNN-4.0' % (dbse)] = -17.895 # FaOOFaNN minimum
BIND_HBC6ARLX['%s-FaOOFaNN-4.1' % (dbse)] = -17.356
BIND_HBC6ARLX['%s-FaOOFaNN-4.2' % (dbse)] = -16.438
BIND_HBC6ARLX['%s-FaOOFaNN-4.3' % (dbse)] = -15.294
BIND_HBC6ARLX['%s-FaOOFaNN-4.4' % (dbse)] = -14.044
BIND_HBC6ARLX['%s-FaOOFaNN-4.6' % (dbse)] = -11.535
BIND_HBC6ARLX['%s-FaOOFaNN-4.8' % (dbse)] = -9.301
BIND_HBC6ARLX['%s-FaOOFaNN-5.0' % (dbse)] = -7.458
BIND_HBC6ARLX['%s-FaOOFaNN-5.4' % (dbse)] = -4.830
BIND_HBC6ARLX['%s-FaOOFaNN-5.8' % (dbse)] = -3.212
BIND_HBC6ARLX['%s-FaOOFaNN-6.4' % (dbse)] = -1.850
BIND_HBC6ARLX['%s-FaOOFaNN-7.0' % (dbse)] = -1.140
BIND_HBC6ARLX['%s-FaOOFaNN-8.0' % (dbse)] = -0.575
BIND_HBC6ARLX['%s-FaOOFaNN-10.0' % (dbse)] = -0.197
# Set default
BIND = BIND_HBC6A
# <<< Comment Lines >>>
TAGL = {}
rxnpattern = re.compile(r'^(.+)-(.+)$')
for item in FaOOFaOO:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Formic Acid Dimer at %s A' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Formic Acid Dimer at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Formic Acid from Formic Acid Dimer at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-unCP' % (dbse, item)] = 'Formic Acid from Formic Acid Dimer at %s A' % (molname.group(2))
for item in FaONFaON:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Formamide Dimer at %s A' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Formamide Dimer at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Formamide from Formamide Dimer at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-unCP' % (dbse, item)] = 'Formamide from Formamide Dimer at %s A' % (molname.group(2))
for item in FaNNFaNN:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Formamidine Dimer at %s A' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Formamidine Dimer at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Formamidine from Formamidine Dimer at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-unCP' % (dbse, item)] = 'Formamidine from Formamidine Dimer at %s A' % (molname.group(2))
for item in FaOOFaON:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Formic Acid-Formamide Complex at %s A' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Formic Acid-Formamide Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Formic Acid from Formic Acid-Formamide Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Formamide from Formic Acid-Formamide Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-unCP' % (dbse, item)] = 'Formic Acid from Formic Acid-Formamide Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoB-unCP' % (dbse, item)] = 'Formamide from Formic Acid-Formamide Complex at %s A' % (molname.group(2))
for item in FaONFaNN:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Formamide-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Formamide-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Formamide from Formamide-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Formamidine from Formamide-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-unCP' % (dbse, item)] = 'Formamide from Formamide-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoB-unCP' % (dbse, item)] = 'Formamidine from Formamide-Formamidine Complex at %s A' % (molname.group(2))
for item in FaOOFaNN:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Formic Acid-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Formic Acid-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Formic Acid from Formic Acid-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Formamidine from Formic Acid-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoA-unCP' % (dbse, item)] = 'Formic Acid from Formic Acid-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-%s-monoB-unCP' % (dbse, item)] = 'Formamidine from Formic Acid-Formamidine Complex at %s A' % (molname.group(2))
TAGL['%s-FaOO-mono-RLX' % (dbse)] = 'Formic Acid Relaxed Monomer'
TAGL['%s-FaON-mono-RLX' % (dbse)] = 'Formamide Relaxed Monomer'
TAGL['%s-FaNN-mono-RLX' % (dbse)] = 'Formamidine Relaxed Monomer'
# <<< Geometry Specification Strings >>>
GEOS = {}
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-3.4')] = qcdb.Molecule("""
0 1
C 1.69147262 -0.17006280 0.00000000
H 2.79500199 -0.28101305 0.00000000
O 1.02814129 -1.21720864 0.00000000
O 1.36966587 1.08860681 0.00000000
H 0.34380745 1.18798183 0.00000000
--
0 1
C -1.69147262 0.17006280 0.00000000
H -2.79500199 0.28101305 0.00000000
O -1.02814129 1.21720864 0.00000000
O -1.36966587 -1.08860681 0.00000000
H -0.34380745 -1.18798183 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-3.5')] = qcdb.Molecule("""
0 1
C 1.74073379 -0.17985247 0.00000000
H 2.84248921 -0.29368574 0.00000000
O 1.04839226 -1.20544675 0.00000000
O 1.40587723 1.08303481 0.00000000
H 0.38948927 1.16733829 0.00000000
--
0 1
C -1.74073379 0.17985247 0.00000000
H -2.84248921 0.29368574 0.00000000
O -1.04839226 1.20544675 0.00000000
O -1.40587723 -1.08303481 0.00000000
H -0.38948927 -1.16733829 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-3.6')] = qcdb.Molecule("""
0 1
C 1.79035823 -0.18606050 0.00000000
H 2.89087214 -0.30042988 0.00000000
O 1.07568931 -1.19425943 0.00000000
O 1.44185816 1.08049605 0.00000000
H 0.43274661 1.15045330 0.00000000
--
0 1
C -1.79035823 0.18606050 0.00000000
H -2.89087214 0.30042988 0.00000000
O -1.07568931 1.19425943 0.00000000
O -1.44185816 -1.08049605 0.00000000
H -0.43274661 -1.15045330 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-3.7')] = qcdb.Molecule("""
0 1
C 1.84016492 -0.19051039 0.00000000
H 2.93982222 -0.30435679 0.00000000
O 1.10803623 -1.18439540 0.00000000
O 1.47971186 1.07967254 0.00000000
H 0.47644336 1.13716323 0.00000000
--
0 1
C -1.84016492 0.19051039 0.00000000
H -2.93982222 0.30435679 0.00000000
O -1.10803623 1.18439540 0.00000000
O -1.47971186 -1.07967254 0.00000000
H -0.47644336 -1.13716323 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-3.8')] = qcdb.Molecule("""
0 1
C 1.89005169 -0.19417983 0.00000000
H 2.98915191 -0.30709901 0.00000000
O 1.14427894 -1.17618187 0.00000000
O 1.52059687 1.07982181 0.00000000
H 0.52216282 1.12736965 0.00000000
--
0 1
C -1.89005169 0.19417983 0.00000000
H -2.98915191 0.30709901 0.00000000
O -1.14427894 1.17618187 0.00000000
O -1.52059687 -1.07982181 0.00000000
H -0.52216282 -1.12736965 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-3.9')] = qcdb.Molecule("""
0 1
C 1.93997588 -0.19747119 0.00000000
H 3.03876443 -0.30931746 0.00000000
O 1.18372180 -1.16964417 0.00000000
O 1.56485002 1.08053745 0.00000000
H 0.57046128 1.12083453 0.00000000
--
0 1
C -1.93997588 0.19747119 0.00000000
H -3.03876443 0.30931746 0.00000000
O -1.18372180 1.16964417 0.00000000
O -1.56485002 -1.08053745 0.00000000
H -0.57046128 -1.12083453 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-4.0')] = qcdb.Molecule("""
0 1
C 1.98993209 -0.20042861 0.00000000
H 3.08861310 -0.31108922 0.00000000
O 1.22585974 -1.16459704 0.00000000
O 1.61210992 1.08161540 0.00000000
H 0.62108112 1.11708149 0.00000000
--
0 1
C -1.98993209 0.20042861 0.00000000
H -3.08861310 0.31108922 0.00000000
O -1.22585974 1.16459704 0.00000000
O -1.61210992 -1.08161540 0.00000000
H -0.62108112 -1.11708149 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-4.1')] = qcdb.Molecule("""
0 1
C 2.03992872 -0.20295867 0.00000000
H 3.13866374 -0.31227513 0.00000000
O 1.27022640 -1.16073661 0.00000000
O 1.66162256 1.08294418 0.00000000
H 0.67334166 1.11546236 0.00000000
--
0 1
C -2.03992872 0.20295867 0.00000000
H -3.13866374 0.31227513 0.00000000
O -1.27022640 1.16073661 0.00000000
O -1.66162256 -1.08294418 0.00000000
H -0.67334166 -1.11546236 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-4.2')] = qcdb.Molecule("""
0 1
C 2.08997101 -0.20499428 0.00000000
H 3.18887965 -0.31278045 0.00000000
O 1.31635032 -1.15775239 0.00000000
O 1.71259791 1.08444718 0.00000000
H 0.72653811 1.11533705 0.00000000
--
0 1
C -2.08997101 0.20499428 0.00000000
H -3.18887965 0.31278045 0.00000000
O -1.31635032 1.15775239 0.00000000
O -1.71259791 -1.08444718 0.00000000
H -0.72653811 -1.11533705 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-4.3')] = qcdb.Molecule("""
0 1
C 2.14005789 -0.20652795 0.00000000
H 3.23921879 -0.31260333 0.00000000
O 1.36379229 -1.15537668 0.00000000
O 1.76438167 1.08605925 0.00000000
H 0.78011615 1.11617462 0.00000000
--
0 1
C -2.14005789 0.20652795 0.00000000
H -3.23921879 0.31260333 0.00000000
O -1.36379229 1.15537668 0.00000000
O -1.76438167 -1.08605925 0.00000000
H -0.78011615 -1.11617462 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-4.4')] = qcdb.Molecule("""
0 1
C 2.19018321 -0.20760327 0.00000000
H 3.28964362 -0.31181902 0.00000000
O 1.41218943 -1.15341758 0.00000000
O 1.81652565 1.08773186 0.00000000
H 0.83371879 1.11760094 0.00000000
--
0 1
C -2.19018321 0.20760327 0.00000000
H -3.28964362 0.31181902 0.00000000
O -1.41218943 1.15341758 0.00000000
O -1.81652565 -1.08773186 0.00000000
H -0.83371879 -1.11760094 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-4.6')] = qcdb.Molecule("""
0 1
C 2.29051747 -0.20864206 0.00000000
H 3.39063528 -0.30885122 0.00000000
O 1.51085984 -1.15029332 0.00000000
O 1.92095251 1.09113093 0.00000000
H 0.94036724 1.12135540 0.00000000
--
0 1
C -2.29051747 0.20864206 0.00000000
H -3.39063528 0.30885122 0.00000000
O -1.51085984 1.15029332 0.00000000
O -1.92095251 -1.09113093 0.00000000
H -0.94036724 -1.12135540 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-4.8')] = qcdb.Molecule("""
0 1
C 2.39092365 -0.20853307 0.00000000
H 3.49171140 -0.30454226 0.00000000
O 1.61118653 -1.14785646 0.00000000
O 2.02488292 1.09452849 0.00000000
H 1.04594759 1.12557184 0.00000000
--
0 1
C -2.39092365 0.20853307 0.00000000
H -3.49171140 0.30454226 0.00000000
O -1.61118653 1.14785646 0.00000000
O -2.02488292 -1.09452849 0.00000000
H -1.04594759 -1.12557184 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-5.0')] = qcdb.Molecule("""
0 1
C 2.49138346 -0.20738986 0.00000000
H 3.59280864 -0.29907564 0.00000000
O 1.71273443 -1.14581025 0.00000000
O 2.12758466 1.09795049 0.00000000
H 1.14991023 1.12938889 0.00000000
--
0 1
C -2.49138346 0.20738986 0.00000000
H -3.59280864 0.29907564 0.00000000
O -1.71273443 1.14581025 0.00000000
O -2.12758466 -1.09795049 0.00000000
H -1.14991023 -1.12938889 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-5.4')] = qcdb.Molecule("""
0 1
C 2.69240165 -0.20242478 0.00000000
H 3.79490134 -0.28531481 0.00000000
O 1.91833290 -1.14219531 0.00000000
O 2.32770522 1.10482267 0.00000000
H 1.35155974 1.13337052 0.00000000
--
0 1
C -2.69240165 0.20242478 0.00000000
H -3.79490134 0.28531481 0.00000000
O -1.91833290 1.14219531 0.00000000
O -2.32770522 -1.10482267 0.00000000
H -1.35155974 -1.13337052 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-5.8')] = qcdb.Molecule("""
0 1
C 2.89338469 -0.19577496 0.00000000
H 3.99667367 -0.27042675 0.00000000
O 2.12532927 -1.13908975 0.00000000
O 2.52303889 1.11116394 0.00000000
H 1.54758478 1.13325561 0.00000000
--
0 1
C -2.89338469 0.19577496 0.00000000
H -3.99667367 0.27042675 0.00000000
O -2.12532927 1.13908975 0.00000000
O -2.52303889 -1.11116394 0.00000000
H -1.54758478 -1.13325561 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-6.4')] = qcdb.Molecule("""
0 1
C 3.19458871 -0.18602798 0.00000000
H 4.29867458 -0.25032135 0.00000000
O 2.43545364 -1.13545523 0.00000000
O 2.81355286 1.11890079 0.00000000
H 1.83855220 1.13009890 0.00000000
--
0 1
C -3.19458871 0.18602798 0.00000000
H -4.29867458 0.25032135 0.00000000
O -2.43545364 1.13545523 0.00000000
O -2.81355286 -1.11890079 0.00000000
H -1.83855220 -1.13009890 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-7.0')] = qcdb.Molecule("""
0 1
C 3.49547568 -0.17791547 0.00000000
H 4.60006941 -0.23413795 0.00000000
O 2.74388512 -1.13278853 0.00000000
O 3.10454835 1.12465267 0.00000000
H 2.12977769 1.12626632 0.00000000
--
0 1
C -3.49547568 0.17791547 0.00000000
H -4.60006941 0.23413795 0.00000000
O -2.74388512 1.13278853 0.00000000
O -3.10454835 -1.12465267 0.00000000
H -2.12977769 -1.12626632 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-8.0')] = qcdb.Molecule("""
0 1
C 3.99646944 -0.16803989 0.00000000
H 5.10156877 -0.21450609 0.00000000
O 3.25414999 -1.12972545 0.00000000
O 3.59284622 1.13117851 0.00000000
H 2.61830479 1.12095879 0.00000000
--
0 1
C -3.99646944 0.16803989 0.00000000
H -5.10156877 0.21450609 0.00000000
O -3.25414999 1.12972545 0.00000000
O -3.59284622 -1.13117851 0.00000000
H -2.61830479 -1.12095879 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaOO-10.0')] = qcdb.Molecule("""
0 1
C 4.99755344 -0.15642268 0.00000000
H 6.10311728 -0.19102667 0.00000000
O 4.26634092 -1.12629100 0.00000000
O 4.57854479 1.13834246 0.00000000
H 3.60431482 1.11461219 0.00000000
--
0 1
C -4.99755344 0.15642268 0.00000000
H -6.10311728 0.19102667 0.00000000
O -4.26634092 1.12629100 0.00000000
O -4.57854479 -1.13834246 0.00000000
H -3.60431482 -1.11461219 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-3.4')] = qcdb.Molecule("""
0 1
C 1.68040472 -0.25737318 0.00000000
H 2.78876519 -0.42713125 0.00000000
O 0.98387212 -1.27944113 0.00000000
N 1.47197100 1.06623396 0.00000000
H 0.51175066 1.43614881 0.00000000
H 2.30581639 1.63815514 0.00000000
--
0 1
C -1.68040472 0.25737318 0.00000000
H -2.78876519 0.42713125 0.00000000
O -0.98387212 1.27944113 0.00000000
N -1.47197100 -1.06623396 0.00000000
H -0.51175066 -1.43614881 0.00000000
H -2.30581639 -1.63815514 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-3.5')] = qcdb.Molecule("""
0 1
C 1.73857937 -0.19960660 0.00000000
H 2.84972331 -0.32717722 0.00000000
O 1.07441392 -1.24725582 0.00000000
N 1.42842301 1.10192478 0.00000000
H 0.43552514 1.39016691 0.00000000
H 2.20654586 1.74794356 0.00000000
--
0 1
C -1.73857937 0.19960660 0.00000000
H -2.84972331 0.32717722 0.00000000
O -1.07441392 1.24725582 0.00000000
N -1.42842301 -1.10192478 0.00000000
H -0.43552514 -1.39016691 0.00000000
H -2.20654586 -1.74794356 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-3.6')] = qcdb.Molecule("""
0 1
C 1.79214890 -0.16793868 0.00000000
H 2.90351314 -0.27208239 0.00000000
O 1.13654074 -1.22317842 0.00000000
N 1.41655781 1.11709296 0.00000000
H 0.40800979 1.35225476 0.00000000
H 2.15197143 1.81156642 0.00000000
--
0 1
C -1.79214890 0.16793868 0.00000000
H -2.90351314 0.27208239 0.00000000
O -1.13654074 1.22317842 0.00000000
N -1.41655781 -1.11709296 0.00000000
H -0.40800979 -1.35225476 0.00000000
H -2.15197143 -1.81156642 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-3.7')] = qcdb.Molecule("""
0 1
C 1.84396206 -0.14934877 0.00000000
H 2.95481237 -0.23932033 0.00000000
O 1.18668392 -1.20479449 0.00000000
N 1.42230702 1.12368101 0.00000000
H 0.40573498 1.32114549 0.00000000
H 2.12347975 1.85285206 0.00000000
--
0 1
C -1.84396206 0.14934877 0.00000000
H -2.95481237 0.23932033 0.00000000
O -1.18668392 1.20479449 0.00000000
N -1.42230702 -1.12368101 0.00000000
H -0.40573498 -1.32114549 0.00000000
H -2.12347975 -1.85285206 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-3.8')] = qcdb.Molecule("""
0 1
C 1.89495225 -0.13840942 0.00000000
H 3.00512682 -0.21949780 0.00000000
O 1.23153916 -1.19064307 0.00000000
N 1.43998729 1.12629331 0.00000000
H 0.41948596 1.29629750 0.00000000
H 2.11367741 1.88100998 0.00000000
--
0 1
C -1.89495225 0.13840942 0.00000000
H -3.00512682 0.21949780 0.00000000
O -1.23153916 1.19064307 0.00000000
N -1.43998729 -1.12629331 0.00000000
H -0.41948596 -1.29629750 0.00000000
H -2.11367741 -1.88100998 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-3.9')] = qcdb.Molecule("""
0 1
C 1.94550597 -0.13231698 0.00000000
H 3.05506108 -0.20777961 0.00000000
O 1.27444696 -1.17984091 0.00000000
N 1.46671040 1.12708677 0.00000000
H 0.44465999 1.27731960 0.00000000
H 2.11884877 1.90053586 0.00000000
--
0 1
C -1.94550597 0.13231698 0.00000000
H -3.05506108 0.20777961 0.00000000
O -1.27444696 1.17984091 0.00000000
N -1.46671040 -1.12708677 0.00000000
H -0.44465999 -1.27731960 0.00000000
H -2.11884877 -1.90053586 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-4.0')] = qcdb.Molecule("""
0 1
C 1.99581166 -0.12937222 0.00000000
H 3.10488983 -0.20126473 0.00000000
O 1.31722472 -1.17176432 0.00000000
N 1.50061758 1.12716306 0.00000000
H 0.47842639 1.26369880 0.00000000
H 2.13649227 1.91403520 0.00000000
--
0 1
C -1.99581166 0.12937222 0.00000000
H -3.10488983 0.20126473 0.00000000
O -1.31722472 1.17176432 0.00000000
N -1.50061758 -1.12716306 0.00000000
H -0.47842639 -1.26369880 0.00000000
H -2.13649227 -1.91403520 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-4.1')] = qcdb.Molecule("""
0 1
C 2.04597250 -0.12844429 0.00000000
H 3.15473976 -0.19805169 0.00000000
O 1.36080054 -1.16589088 0.00000000
N 1.54023054 1.12707489 0.00000000
H 0.51870599 1.25472290 0.00000000
H 2.16442795 1.92321328 0.00000000
--
0 1
C -2.04597250 0.12844429 0.00000000
H -3.15473976 0.19805169 0.00000000
O -1.36080054 1.16589088 0.00000000
N -1.54023054 -1.12707489 0.00000000
H -0.51870599 -1.25472290 0.00000000
H -2.16442795 -1.92321328 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-4.2')] = qcdb.Molecule("""
0 1
C 2.09604836 -0.12877408 0.00000000
H 3.20466046 -0.19688344 0.00000000
O 1.40550526 -1.16174638 0.00000000
N 1.58426128 1.12705799 0.00000000
H 0.56383358 1.24955108 0.00000000
H 2.20059240 1.92925606 0.00000000
--
0 1
C -2.09604836 0.12877408 0.00000000
H -3.20466046 0.19688344 0.00000000
O -1.40550526 1.16174638 0.00000000
N -1.58426128 -1.12705799 0.00000000
H -0.56383358 -1.24955108 0.00000000
H -2.20059240 -1.92925606 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-4.3')] = qcdb.Molecule("""
0 1
C 2.14607510 -0.12985845 0.00000000
H 3.25466017 -0.19693865 0.00000000
O 1.45130851 -1.15890002 0.00000000
N 1.63157574 1.12717703 0.00000000
H 0.61244489 1.24732130 0.00000000
H 2.24305687 1.93302516 0.00000000
--
0 1
C -2.14607510 0.12985845 0.00000000
H -3.25466017 0.19693865 0.00000000
O -1.45130851 1.15890002 0.00000000
N -1.63157574 -1.12717703 0.00000000
H -0.61244489 -1.24732130 0.00000000
H -2.24305687 -1.93302516 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-4.4')] = qcdb.Molecule("""
0 1
C 2.19607517 -0.13136009 0.00000000
H 3.30472871 -0.19767514 0.00000000
O 1.49802227 -1.15698038 0.00000000
N 1.68120383 1.12742404 0.00000000
H 0.66343356 1.24723827 0.00000000
H 2.29010119 1.93517379 0.00000000
--
0 1
C -2.19607517 0.13136009 0.00000000
H -3.30472871 0.19767514 0.00000000
O -1.49802227 1.15698038 0.00000000
N -1.68120383 -1.12742404 0.00000000
H -0.66343356 -1.24723827 0.00000000
H -2.29010119 -1.93517379 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-4.6')] = qcdb.Molecule("""
0 1
C 2.29604573 -0.13481753 0.00000000
H 3.40501312 -0.19993307 0.00000000
O 1.59337012 -1.15484644 0.00000000
N 1.78457816 1.12819246 0.00000000
H 0.76947608 1.25110815 0.00000000
H 2.39273653 1.93641581 0.00000000
--
0 1
C -2.29604573 0.13481753 0.00000000
H -3.40501312 0.19993307 0.00000000
O -1.59337012 1.15484644 0.00000000
N -1.78457816 -1.12819246 0.00000000
H -0.76947608 -1.25110815 0.00000000
H -2.39273653 -1.93641581 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-4.8')] = qcdb.Molecule("""
0 1
C 2.39601143 -0.13831545 0.00000000
H 3.50541998 -0.20235870 0.00000000
O 1.69032936 -1.15398956 0.00000000
N 1.89087102 1.12918383 0.00000000
H 0.87833293 1.25816233 0.00000000
H 2.50182267 1.93524951 0.00000000
--
0 1
C -2.39601143 0.13831545 0.00000000
H -3.50541998 0.20235870 0.00000000
O -1.69032936 1.15398956 0.00000000
N -1.89087102 -1.12918383 0.00000000
H -0.87833293 -1.25816233 0.00000000
H -2.50182267 -1.93524951 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-5.0')] = qcdb.Molecule("""
0 1
C 2.49599331 -0.14149026 0.00000000
H 3.60589309 -0.20440710 0.00000000
O 1.78830561 -1.15373352 0.00000000
N 1.99827465 1.13031983 0.00000000
H 0.98820948 1.26676542 0.00000000
H 2.61374032 1.93291817 0.00000000
--
0 1
C -2.49599331 0.14149026 0.00000000
H -3.60589309 0.20440710 0.00000000
O -1.78830561 1.15373352 0.00000000
N -1.99827465 -1.13031983 0.00000000
H -0.98820948 -1.26676542 0.00000000
H -2.61374032 -1.93291817 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-5.4')] = qcdb.Molecule("""
0 1
C 2.69608420 -0.14536998 0.00000000
H 3.80688469 -0.20526316 0.00000000
O 1.98650872 -1.15320220 0.00000000
N 2.21035574 1.13294283 0.00000000
H 1.20419348 1.28204746 0.00000000
H 2.83403804 1.92915087 0.00000000
--
0 1
C -2.69608420 0.14536998 0.00000000
H -3.80688469 0.20526316 0.00000000
O -1.98650872 1.15320220 0.00000000
N -2.21035574 -1.13294283 0.00000000
H -1.20419348 -1.28204746 0.00000000
H -2.83403804 -1.92915087 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-5.8')] = qcdb.Molecule("""
0 1
C 2.89633015 -0.14585783 0.00000000
H 4.00779084 -0.20183046 0.00000000
O 2.18702642 -1.15195636 0.00000000
N 2.41611039 1.13579344 0.00000000
H 1.41208234 1.29109009 0.00000000
H 3.04382363 1.92881894 0.00000000
--
0 1
C -2.89633015 0.14585783 0.00000000
H -4.00779084 0.20183046 0.00000000
O -2.18702642 1.15195636 0.00000000
N -2.41611039 -1.13579344 0.00000000
H -1.41208234 -1.29109009 0.00000000
H -3.04382363 -1.92881894 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-6.4')] = qcdb.Molecule("""
0 1
C 3.19679060 -0.14329444 0.00000000
H 4.30890404 -0.19314433 0.00000000
O 2.49028966 -1.14973005 0.00000000
N 2.71746327 1.13986108 0.00000000
H 1.71465256 1.29686270 0.00000000
H 3.34615668 1.93211051 0.00000000
--
0 1
C -3.19679060 0.14329444 0.00000000
H -4.30890404 0.19314433 0.00000000
O -2.49028966 1.14973005 0.00000000
N -2.71746327 -1.13986108 0.00000000
H -1.71465256 -1.29686270 0.00000000
H -3.34615668 -1.93211051 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-7.0')] = qcdb.Molecule("""
0 1
C 3.49721450 -0.13962406 0.00000000
H 4.60973564 -0.18404076 0.00000000
O 2.79431063 -1.14771035 0.00000000
N 3.01520025 1.14321645 0.00000000
H 2.01252678 1.29808475 0.00000000
H 3.64229745 1.93673374 0.00000000
--
0 1
C -3.49721450 0.13962406 0.00000000
H -4.60973564 0.18404076 0.00000000
O -2.79431063 1.14771035 0.00000000
N -3.01520025 -1.14321645 0.00000000
H -2.01252678 -1.29808475 0.00000000
H -3.64229745 -1.93673374 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-8.0')] = qcdb.Molecule("""
0 1
C 3.99775075 -0.13414290 0.00000000
H 5.11067288 -0.17148655 0.00000000
O 3.30011621 -1.14514769 0.00000000
N 3.51015001 1.14724727 0.00000000
H 2.50709338 1.29726882 0.00000000
H 4.13374763 1.94351670 0.00000000
--
0 1
C -3.99775075 0.13414290 0.00000000
H -5.11067288 0.17148655 0.00000000
O -3.30011621 1.14514769 0.00000000
N -3.51015001 -1.14724727 0.00000000
H -2.50709338 -1.29726882 0.00000000
H -4.13374763 -1.94351670 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaON-10.0')] = qcdb.Molecule("""
0 1
C 4.99839541 -0.12669527 0.00000000
H 6.11168302 -0.15491398 0.00000000
O 4.30803664 -1.14211866 0.00000000
N 4.50192844 1.15187623 0.00000000
H 3.49800610 1.29436065 0.00000000
H 5.11998480 1.95244688 0.00000000
--
0 1
C -4.99839541 0.12669527 0.00000000
H -6.11168302 0.15491398 0.00000000
O -4.30803664 1.14211866 0.00000000
N -4.50192844 -1.15187623 0.00000000
H -3.49800610 -1.29436065 0.00000000
H -5.11998480 -1.95244688 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-3.4')] = qcdb.Molecule("""
0 1
C 1.69498253 -0.13051889 0.00000000
H 2.80633596 -0.21609653 0.00000000
N 1.09905882 -1.29491251 0.00000000
H 1.82089470 -2.01478416 0.00000000
N 1.37286317 1.16800831 0.00000000
H 0.35212595 1.46532985 0.00000000
H 2.16581591 1.79503126 0.00000000
--
0 1
C -1.69498253 0.13051889 0.00000000
H -2.80633596 0.21609653 0.00000000
N -1.09905882 1.29491251 0.00000000
H -1.82089470 2.01478416 0.00000000
N -1.37286317 -1.16800831 0.00000000
H -0.35212595 -1.46532985 0.00000000
H -2.16581591 -1.79503126 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-3.5')] = qcdb.Molecule("""
0 1
C 1.74573454 -0.12211451 0.00000000
H 2.85588849 -0.19977002 0.00000000
N 1.13008345 -1.27542245 0.00000000
H 1.83665594 -2.01109010 0.00000000
N 1.38209118 1.16632433 0.00000000
H 0.35550066 1.43042391 0.00000000
H 2.14642150 1.82776097 0.00000000
--
0 1
C -1.74573454 0.12211451 0.00000000
H -2.85588849 0.19977002 0.00000000
N -1.13008345 1.27542245 0.00000000
H -1.83665594 2.01109010 0.00000000
N -1.38209118 -1.16632433 0.00000000
H -0.35550066 -1.43042391 0.00000000
H -2.14642150 -1.82776097 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-3.6')] = qcdb.Molecule("""
0 1
C 1.79626801 -0.11585476 0.00000000
H 2.90515430 -0.18737513 0.00000000
N 1.16061610 -1.25790391 0.00000000
H 1.85182448 -2.00884269 0.00000000
N 1.39570164 1.16335736 0.00000000
H 0.36558676 1.39719019 0.00000000
H 2.13213780 1.85550007 0.00000000
--
0 1
C -1.79626801 0.11585476 0.00000000
H -2.90515430 0.18737513 0.00000000
N -1.16061610 1.25790391 0.00000000
H -1.85182448 2.00884269 0.00000000
N -1.39570164 -1.16335736 0.00000000
H -0.36558676 -1.39719019 0.00000000
H -2.13213780 -1.85550007 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-3.7')] = qcdb.Molecule("""
0 1
C 1.84665575 -0.11119213 0.00000000
H 2.95429208 -0.17788590 0.00000000
N 1.19156721 -1.24220748 0.00000000
H 1.86789891 -2.00737666 0.00000000
N 1.41335406 1.15979090 0.00000000
H 0.38141976 1.36618041 0.00000000
H 2.12308262 1.87905403 0.00000000
--
0 1
C -1.84665575 0.11119213 0.00000000
H -2.95429208 0.17788590 0.00000000
N -1.19156721 1.24220748 0.00000000
H -1.86789891 2.00737666 0.00000000
N -1.41335406 -1.15979090 0.00000000
H -0.38141976 -1.36618041 0.00000000
H -2.12308262 -1.87905403 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-3.8')] = qcdb.Molecule("""
0 1
C 1.89693820 -0.10782700 0.00000000
H 3.00339990 -0.17072121 0.00000000
N 1.22354936 -1.22831838 0.00000000
H 1.88594286 -2.00636060 0.00000000
N 1.43499889 1.15607525 0.00000000
H 0.40250444 1.33793562 0.00000000
H 2.11977084 1.89888692 0.00000000
--
0 1
C -1.89693820 0.10782700 0.00000000
H -3.00339990 0.17072121 0.00000000
N -1.22354936 1.22831838 0.00000000
H -1.88594286 2.00636060 0.00000000
N -1.43499889 -1.15607525 0.00000000
H -0.40250444 -1.33793562 0.00000000
H -2.11977084 -1.89888692 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-3.9')] = qcdb.Molecule("""
0 1
C 1.94713954 -0.10558828 0.00000000
H 3.05254284 -0.16553141 0.00000000
N 1.25700152 -1.21627302 0.00000000
H 1.90673736 -2.00565055 0.00000000
N 1.46072682 1.15251669 0.00000000
H 0.42859974 1.31294465 0.00000000
H 2.12286880 1.91531762 0.00000000
--
0 1
C -1.94713954 0.10558828 0.00000000
H -3.05254284 0.16553141 0.00000000
N -1.25700152 1.21627302 0.00000000
H -1.90673736 2.00565055 0.00000000
N -1.46072682 -1.15251669 0.00000000
H -0.42859974 -1.31294465 0.00000000
H -2.12286880 -1.91531762 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-4.0')] = qcdb.Molecule("""
0 1
C 1.99727808 -0.10431489 0.00000000
H 3.10176903 -0.16200082 0.00000000
N 1.29228783 -1.20609151 0.00000000
H 1.93090747 -2.00517101 0.00000000
N 1.49059653 1.14934169 0.00000000
H 0.45949690 1.29156428 0.00000000
H 2.13289668 1.92867591 0.00000000
--
0 1
C -1.99727808 0.10431489 0.00000000
H -3.10176903 0.16200082 0.00000000
N -1.29228783 1.20609151 0.00000000
H -1.93090747 2.00517101 0.00000000
N -1.49059653 -1.14934169 0.00000000
H -0.45949690 -1.29156428 0.00000000
H -2.13289668 -1.92867591 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-4.1')] = qcdb.Molecule("""
0 1
C 2.04736978 -0.10381896 0.00000000
H 3.15111193 -0.15978802 0.00000000
N 1.32968607 -1.19773394 0.00000000
H 1.95888022 -2.00487461 0.00000000
N 1.52453108 1.14670134 0.00000000
H 0.49489283 1.27394294 0.00000000
H 2.15004136 1.93933564 0.00000000
--
0 1
C -2.04736978 0.10381896 0.00000000
H -3.15111193 0.15978802 0.00000000
N -1.32968607 1.19773394 0.00000000
H -1.95888022 2.00487461 0.00000000
N -1.52453108 -1.14670134 0.00000000
H -0.49489283 -1.27394294 0.00000000
H -2.15004136 -1.93933564 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-4.2')] = qcdb.Molecule("""
0 1
C 2.09742845 -0.10390077 0.00000000
H 3.20059131 -0.15854840 0.00000000
N 1.36932506 -1.19108785 0.00000000
H 1.99079936 -2.00473399 0.00000000
N 1.56227621 1.14466550 0.00000000
H 0.53433608 1.25999374 0.00000000
H 2.17408498 1.94769642 0.00000000
--
0 1
C -2.09742845 0.10390077 0.00000000
H -3.20059131 0.15854840 0.00000000
N -1.36932506 1.19108785 0.00000000
H -1.99079936 2.00473399 0.00000000
N -1.56227621 -1.14466550 0.00000000
H -0.53433608 -1.25999374 0.00000000
H -2.17408498 -1.94769642 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-4.3')] = qcdb.Molecule("""
0 1
C 2.14746429 -0.10439674 0.00000000
H 3.25020808 -0.15800548 0.00000000
N 1.41111901 -1.18596705 0.00000000
H 2.02643555 -2.00474792 0.00000000
N 1.60342559 1.14321301 0.00000000
H 0.57725829 1.24942013 0.00000000
H 2.20446212 1.95412762 0.00000000
--
0 1
C -2.14746429 0.10439674 0.00000000
H -3.25020808 0.15800548 0.00000000
N -1.41111901 1.18596705 0.00000000
H -2.02643555 2.00474792 0.00000000
N -1.60342559 -1.14321301 0.00000000
H -0.57725829 -1.24942013 0.00000000
H -2.20446212 -1.95412762 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-4.4')] = qcdb.Molecule("""
0 1
C 2.19748298 -0.10521494 0.00000000
H 3.29994728 -0.15800065 0.00000000
N 1.45477374 -1.18214133 0.00000000
H 2.06523281 -2.00494056 0.00000000
N 1.64750275 1.14225070 0.00000000
H 0.62306965 1.24181216 0.00000000
H 2.24041883 1.95893145 0.00000000
--
0 1
C -2.19748298 0.10521494 0.00000000
H -3.29994728 0.15800065 0.00000000
N -1.45477374 1.18214133 0.00000000
H -2.06523281 2.00494056 0.00000000
N -1.64750275 -1.14225070 0.00000000
H -0.62306965 -1.24181216 0.00000000
H -2.24041883 -1.95893145 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-4.6')] = qcdb.Molecule("""
0 1
C 2.29747604 -0.10772948 0.00000000
H 3.39968456 -0.15941244 0.00000000
N 1.54604150 -1.17743388 0.00000000
H 2.14951038 -2.00594097 0.00000000
N 1.74263302 1.14129835 0.00000000
H 0.72137666 1.23384217 0.00000000
H 2.32599570 1.96451573 0.00000000
--
0 1
C -2.29747604 0.10772948 0.00000000
H -3.39968456 0.15941244 0.00000000
N -1.54604150 1.17743388 0.00000000
H -2.14951038 2.00594097 0.00000000
N -1.74263302 -1.14129835 0.00000000
H -0.72137666 -1.23384217 0.00000000
H -2.32599570 -1.96451573 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-4.8')] = qcdb.Molecule("""
0 1
C 2.39742249 -0.11120861 0.00000000
H 3.49964090 -0.16233693 0.00000000
N 1.64041315 -1.17535654 0.00000000
H 2.23917184 -2.00764182 0.00000000
N 1.84436251 1.14107385 0.00000000
H 0.82590336 1.23313494 0.00000000
H 2.42493207 1.96604670 0.00000000
--
0 1
C -2.39742249 0.11120861 0.00000000
H -3.49964090 0.16233693 0.00000000
N -1.64041315 1.17535654 0.00000000
H -2.23917184 2.00764182 0.00000000
N -1.84436251 -1.14107385 0.00000000
H -0.82590336 -1.23313494 0.00000000
H -2.42493207 -1.96604670 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-5.0')] = qcdb.Molecule("""
0 1
C 2.49735133 -0.11505842 0.00000000
H 3.59972532 -0.16584719 0.00000000
N 1.73648339 -1.17469470 0.00000000
H 2.33188443 -2.00962361 0.00000000
N 1.94973034 1.14125016 0.00000000
H 0.93377159 1.23689923 0.00000000
H 2.53164153 1.96514450 0.00000000
--
0 1
C -2.49735133 0.11505842 0.00000000
H -3.59972532 0.16584719 0.00000000
N -1.73648339 1.17469470 0.00000000
H -2.33188443 2.00962361 0.00000000
N -1.94973034 -1.14125016 0.00000000
H -0.93377159 -1.23689923 0.00000000
H -2.53164153 -1.96514450 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-5.4')] = qcdb.Molecule("""
0 1
C 2.69724643 -0.12191870 0.00000000
H 3.80009014 -0.17176852 0.00000000
N 1.93139799 -1.17474481 0.00000000
H 2.52207952 -2.01322139 0.00000000
N 2.16339519 1.14223517 0.00000000
H 1.15164366 1.24943138 0.00000000
H 2.75270049 1.96073403 0.00000000
--
0 1
C -2.69724643 0.12191870 0.00000000
H -3.80009014 0.17176852 0.00000000
N -1.93139799 1.17474481 0.00000000
H -2.52207952 2.01322139 0.00000000
N -2.16339519 -1.14223517 0.00000000
H -1.15164366 -1.24943138 0.00000000
H -2.75270049 -1.96073403 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-5.8')] = qcdb.Molecule("""
0 1
C 2.89724776 -0.12632587 0.00000000
H 4.00054647 -0.17443193 0.00000000
N 2.12821587 -1.17451446 0.00000000
H 2.71529330 -2.01553546 0.00000000
N 2.37424699 1.14355972 0.00000000
H 1.36542121 1.26070273 0.00000000
H 2.97042339 1.95703238 0.00000000
--
0 1
C -2.89724776 0.12632587 0.00000000
H -4.00054647 0.17443193 0.00000000
N -2.12821587 1.17451446 0.00000000
H -2.71529330 2.01553546 0.00000000
N -2.37424699 -1.14355972 0.00000000
H -1.36542121 -1.26070273 0.00000000
H -2.97042339 -1.95703238 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-6.4')] = qcdb.Molecule("""
0 1
C 3.19740673 -0.12881636 0.00000000
H 4.30120367 -0.17328586 0.00000000
N 2.42581025 -1.17305230 0.00000000
H 3.00905003 -2.01668226 0.00000000
N 2.68267636 1.14568753 0.00000000
H 1.67620388 1.27071277 0.00000000
H 3.28436882 1.95508270 0.00000000
--
0 1
C -3.19740673 0.12881636 0.00000000
H -4.30120367 0.17328586 0.00000000
N -2.42581025 1.17305230 0.00000000
H -3.00905003 2.01668226 0.00000000
N -2.68267636 -1.14568753 0.00000000
H -1.67620388 -1.27071277 0.00000000
H -3.28436882 -1.95508270 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-7.0')] = qcdb.Molecule("""
0 1
C 3.49764421 -0.12840997 0.00000000
H 4.60176692 -0.16894593 0.00000000
N 2.72569862 -1.17126633 0.00000000
H 3.30724390 -2.01600726 0.00000000
N 2.98518869 1.14779235 0.00000000
H 1.97966414 1.27507136 0.00000000
H 3.58843631 1.95603470 0.00000000
--
0 1
C -3.49764421 0.12840997 0.00000000
H -4.60176692 0.16894593 0.00000000
N -2.72569862 1.17126633 0.00000000
H -3.30724390 2.01600726 0.00000000
N -2.98518869 -1.14779235 0.00000000
H -1.97966414 -1.27507136 0.00000000
H -3.58843631 -1.95603470 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-8.0')] = qcdb.Molecule("""
0 1
C 3.99802556 -0.12568606 0.00000000
H 5.10246875 -0.16040648 0.00000000
N 3.22763840 -1.16876965 0.00000000
H 3.80888196 -2.01363519 0.00000000
N 3.48433462 1.15076117 0.00000000
H 2.47917010 1.27706322 0.00000000
H 4.08677787 1.95961623 0.00000000
--
0 1
C -3.99802556 0.12568606 0.00000000
H -5.10246875 0.16040648 0.00000000
N -3.22763840 1.16876965 0.00000000
H -3.80888196 2.01363519 0.00000000
N -3.48433462 -1.15076117 0.00000000
H -2.47917010 -1.27706322 0.00000000
H -4.08677787 -1.95961623 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaNNFaNN-10.0')] = qcdb.Molecule("""
0 1
C 4.99855171 -0.12037120 0.00000000
H 6.10329053 -0.14697466 0.00000000
N 4.23217198 -1.16574424 0.00000000
H 4.81516518 -2.00932380 0.00000000
N 4.47966407 1.15461725 0.00000000
H 3.47428778 1.27673150 0.00000000
H 5.07887010 1.96589319 0.00000000
--
0 1
C -4.99855171 0.12037120 0.00000000
H -6.10329053 0.14697466 0.00000000
N -4.23217198 1.16574424 0.00000000
H -4.81516518 2.00932380 0.00000000
N -4.47966407 -1.15461725 0.00000000
H -3.47428778 -1.27673150 0.00000000
H -5.07887010 -1.96589319 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-3.4')] = qcdb.Molecule("""
0 1
C -1.68442643 0.20364693 0.00000000
H -2.78917270 0.34190070 0.00000000
O -1.02504588 1.24486390 0.00000000
O -1.38766062 -1.06424798 0.00000000
H -0.36064758 -1.17759060 0.00000000
--
0 1
C 1.68925857 -0.21855377 0.00000000
H 2.79602984 -0.35706095 0.00000000
O 0.99264772 -1.25039598 0.00000000
N 1.44623488 1.09491586 0.00000000
H 0.47728536 1.44199769 0.00000000
H 2.26183892 1.69328776 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-3.5')] = qcdb.Molecule("""
0 1
C -1.73348582 0.18223355 0.00000000
H -2.83797096 0.30364160 0.00000000
O -1.07653282 1.22594575 0.00000000
O -1.38752757 -1.07701453 0.00000000
H -0.36204548 -1.15331467 0.00000000
--
0 1
C 1.74555921 -0.20019268 0.00000000
H 2.85267994 -0.32189045 0.00000000
O 1.03958692 -1.22627875 0.00000000
N 1.44809759 1.10348563 0.00000000
H 0.46246915 1.40389863 0.00000000
H 2.22816418 1.74757255 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-3.6')] = qcdb.Molecule("""
0 1
C -1.78217824 0.17067463 0.00000000
H -2.88586235 0.28192476 0.00000000
O -1.11959419 1.21087120 0.00000000
O -1.40116395 -1.08369245 0.00000000
H -0.38043759 -1.13241294 0.00000000
--
0 1
C 1.79967181 -0.19037187 0.00000000
H 2.90662488 -0.30195151 0.00000000
O 1.08054052 -1.20751884 0.00000000
N 1.46296486 1.10656646 0.00000000
H 0.46794114 1.37317096 0.00000000
H 2.21379368 1.78455973 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-3.7')] = qcdb.Molecule("""
0 1
C -1.83088576 0.16446589 0.00000000
H -2.93370803 0.26905294 0.00000000
O -1.15951512 1.19856960 0.00000000
O -1.42420415 -1.08772422 0.00000000
H -0.40924981 -1.11532142 0.00000000
--
0 1
C 1.85258766 -0.18485933 0.00000000
H 2.95926374 -0.28981186 0.00000000
O 1.12048297 -1.19270075 0.00000000
N 1.48618925 1.10754437 0.00000000
H 0.48561914 1.34851310 0.00000000
H 2.21266192 1.81160865 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-3.8')] = qcdb.Molecule("""
0 1
C -1.87970385 0.16163715 0.00000000
H -2.98177538 0.26162942 0.00000000
O -1.19849611 1.18849760 0.00000000
O -1.45487899 -1.09052331 0.00000000
H -0.44572390 -1.10219203 0.00000000
--
0 1
C 1.90475161 -0.18173103 0.00000000
H 3.01119328 -0.28211981 0.00000000
O 1.16164142 -1.18119246 0.00000000
N 1.51565227 1.10780268 0.00000000
H 0.51184265 1.32923289 0.00000000
H 2.22211656 1.83196397 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-3.9')] = qcdb.Molecule("""
0 1
C -1.92862050 0.16119369 0.00000000
H -3.03011644 0.25790262 0.00000000
O -1.23743130 1.18028070 0.00000000
O -1.49236998 -1.09274175 0.00000000
H -0.48861382 -1.09313129 0.00000000
--
0 1
C 1.95643502 -0.17990567 0.00000000
H 3.06274786 -0.27703752 0.00000000
O 1.20521341 -1.17264505 0.00000000
N 1.55000583 1.10795923 0.00000000
H 0.54440542 1.31463815 0.00000000
H 2.24038620 1.84747610 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-4.0')] = qcdb.Molecule("""
0 1
C -1.97758328 0.16248610 0.00000000
H -3.07869694 0.25672827 0.00000000
O -1.27661752 1.17355076 0.00000000
O -1.53599418 -1.09470560 0.00000000
H -0.53703710 -1.08809981 0.00000000
--
0 1
C 2.00784676 -0.17861908 0.00000000
H 3.11415420 -0.27330577 0.00000000
O 1.25185521 -1.16673528 0.00000000
N 1.58801714 1.10829528 0.00000000
H 0.58149375 1.30380344 0.00000000
H 2.26561575 1.85952935 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-4.1')] = qcdb.Molecule("""
0 1
C -2.02654503 0.16495904 0.00000000
H -3.12746053 0.25719799 0.00000000
O -1.31615809 1.16794329 0.00000000
O -1.58476587 -1.09656137 0.00000000
H -0.58990682 -1.08671689 0.00000000
--
0 1
C 2.05914052 -0.17735549 0.00000000
H 3.16555405 -0.27005509 0.00000000
O 1.30164029 -1.16302967 0.00000000
N 1.62857259 1.10890330 0.00000000
H 0.62159334 1.29571943 0.00000000
H 2.29594551 1.86920816 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-4.2')] = qcdb.Molecule("""
0 1
C -2.07549477 0.16808404 0.00000000
H -3.17636801 0.25855097 0.00000000
O -1.35622177 1.16316834 0.00000000
O -1.63731502 -1.09834467 0.00000000
H -0.64583681 -1.08819660 0.00000000
--
0 1
C 2.11039579 -0.17590164 0.00000000
H 3.21699962 -0.26683949 0.00000000
O 1.35401341 -1.16097028 0.00000000
N 1.67091982 1.10975954 0.00000000
H 0.66372245 1.28959945 0.00000000
H 2.33000288 1.87722287 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-4.3')] = qcdb.Molecule("""
0 1
C -2.12445982 0.17139548 0.00000000
H -3.22540810 0.26019471 0.00000000
O -1.39708971 1.15905225 0.00000000
O -1.69213335 -1.10003833 0.00000000
H -0.70338392 -1.09153044 0.00000000
--
0 1
C 2.16162183 -0.17430715 0.00000000
H 3.26847086 -0.26358230 0.00000000
O 1.40801417 -1.15997383 0.00000000
N 1.71474383 1.11078804 0.00000000
H 0.70747623 1.28502211 0.00000000
H 2.36711721 1.88391930 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-4.4')] = qcdb.Molecule("""
0 1
C -2.17348283 0.17454732 0.00000000
H -3.27458485 0.26172858 0.00000000
O -1.43904397 1.15551433 0.00000000
O -1.74791159 -1.10161980 0.00000000
H -0.76134836 -1.09577404 0.00000000
--
0 1
C 2.21279083 -0.17274192 0.00000000
H 3.31991768 -0.26040021 0.00000000
O 1.46265433 -1.15955428 0.00000000
N 1.75999690 1.11191304 0.00000000
H 0.75279213 1.28183397 0.00000000
H 2.40708847 1.88942849 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-4.6')] = qcdb.Molecule("""
0 1
C -2.27180865 0.17975090 0.00000000
H -3.37333986 0.26380020 0.00000000
O -1.52660441 1.14998794 0.00000000
O -1.85932830 -1.10443098 0.00000000
H -0.87597638 -1.10468982 0.00000000
--
0 1
C 2.31485963 -0.17022217 0.00000000
H 3.42259050 -0.25474451 0.00000000
O 1.57138429 -1.15932816 0.00000000
N 1.85465707 1.11426632 0.00000000
H 0.84799242 1.27930626 0.00000000
H 2.49507804 1.89722164 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-4.8')] = qcdb.Molecule("""
0 1
C -2.37053947 0.18335144 0.00000000
H -3.47255698 0.26439714 0.00000000
O -1.61858011 1.14618338 0.00000000
O -1.96882669 -1.10687094 0.00000000
H -0.98773609 -1.11271132 0.00000000
--
0 1
C 2.41653317 -0.16870436 0.00000000
H 3.52489949 -0.25021697 0.00000000
O 1.67809174 -1.15922822 0.00000000
N 1.95399445 1.11666331 0.00000000
H 0.94841269 1.28120182 0.00000000
H 2.59207415 1.90149404 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-5.0')] = qcdb.Molecule("""
0 1
C -2.46965740 0.18532900 0.00000000
H -3.57215472 0.26340833 0.00000000
O -1.71425854 1.14365130 0.00000000
O -2.07552238 -1.10913287 0.00000000
H -1.09609784 -1.11892804 0.00000000
--
0 1
C 2.51785158 -0.16788849 0.00000000
H 3.62685662 -0.24642870 0.00000000
O 1.78274154 -1.15890784 0.00000000
N 2.05645986 1.11912237 0.00000000
H 1.05236659 1.28627334 0.00000000
H 2.69518733 1.90341149 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-5.4')] = qcdb.Molecule("""
0 1
C -2.66850366 0.18514825 0.00000000
H -3.77181125 0.25702537 0.00000000
O -1.91234427 1.14028296 0.00000000
O -2.28050679 -1.11367376 0.00000000
H -1.30314992 -1.12550085 0.00000000
--
0 1
C 2.72007445 -0.16590118 0.00000000
H 3.83020333 -0.23822269 0.00000000
O 1.98935069 -1.15730079 0.00000000
N 2.26253222 1.12413593 0.00000000
H 1.26110058 1.29739823 0.00000000
H 2.90434733 1.90588628 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-5.8')] = qcdb.Molecule("""
0 1
C -2.86735875 0.18206412 0.00000000
H -3.97126829 0.24767419 0.00000000
O -2.11347561 1.13744992 0.00000000
O -2.47888370 -1.11819686 0.00000000
H -1.50260023 -1.12749792 0.00000000
--
0 1
C 2.92242523 -0.16204751 0.00000000
H 4.03336881 -0.22807565 0.00000000
O 2.19639756 -1.15519802 0.00000000
N 2.46432498 1.12882796 0.00000000
H 1.46400695 1.30306213 0.00000000
H 3.10628291 1.91044267 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-6.4')] = qcdb.Molecule("""
0 1
C -3.16535897 0.17586134 0.00000000
H -4.26988030 0.23307508 0.00000000
O -2.41665650 1.13403709 0.00000000
O -2.77135326 -1.12414764 0.00000000
H -1.79587783 -1.12655724 0.00000000
--
0 1
C 3.22607312 -0.15521212 0.00000000
H 4.33781868 -0.21280006 0.00000000
O 2.50723536 -1.15220261 0.00000000
N 2.76274851 1.13469399 0.00000000
H 1.76253556 1.30519593 0.00000000
H 3.40173066 1.91872273 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-7.0')] = qcdb.Molecule("""
0 1
C -3.46303289 0.16994236 0.00000000
H -4.56795025 0.22032609 0.00000000
O -2.71952203 1.13148929 0.00000000
O -3.06229197 -1.12882028 0.00000000
H -2.08723785 -1.12403398 0.00000000
--
0 1
C 3.52970200 -0.14892316 0.00000000
H 4.64195129 -0.19964122 0.00000000
O 2.81721464 -1.14975890 0.00000000
N 3.05992779 1.13914187 0.00000000
H 2.05915506 1.30417766 0.00000000
H 3.69489864 1.92641219 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-8.0')] = qcdb.Molecule("""
0 1
C -3.95866293 0.16221564 0.00000000
H -5.06397335 0.20411777 0.00000000
O -3.22210995 1.12855078 0.00000000
O -3.54823170 -1.13429286 0.00000000
H -2.57357553 -1.11984997 0.00000000
--
0 1
C 4.03559598 -0.14084533 0.00000000
H 5.14833239 -0.18302898 0.00000000
O 3.33114210 -1.14677626 0.00000000
N 3.55651747 1.14422533 0.00000000
H 2.55468792 1.30114823 0.00000000
H 4.18559310 1.93619532 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaON-10.0')] = qcdb.Molecule("""
0 1
C -4.94899199 0.15261986 0.00000000
H -6.05466697 0.18398552 0.00000000
O -4.22139968 1.12529943 0.00000000
O -4.52579681 -1.14045626 0.00000000
H -3.55156372 -1.11418323 0.00000000
--
0 1
C 5.04698843 -0.13094494 0.00000000
H 6.16016561 -0.16252342 0.00000000
O 4.35243631 -1.14332963 0.00000000
N 4.55565401 1.14984957 0.00000000
H 3.55239498 1.29639409 0.00000000
H 5.17702398 1.94785550 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-3.4')] = qcdb.Molecule("""
0 1
C -1.68224527 0.20007686 0.00000000
H -2.79851036 0.32731687 0.00000000
O -1.03337695 1.25685782 0.00000000
N -1.42371554 -1.11002338 0.00000000
H -0.41476039 -1.44699423 0.00000000
H -2.24807926 -1.69769344 0.00000000
--
0 1
C 1.69587997 -0.18498638 0.00000000
H 2.80117416 -0.31097584 0.00000000
N 1.05127931 -1.32038822 0.00000000
H 1.74163210 -2.07111657 0.00000000
N 1.41625166 1.12650330 0.00000000
H 0.43768191 1.44670293 0.00000000
H 2.21582070 1.74279349 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-3.5')] = qcdb.Molecule("""
0 1
C -1.73161493 0.16885424 0.00000000
H -2.84774407 0.27229826 0.00000000
O -1.09203207 1.23345283 0.00000000
N -1.40935402 -1.12703884 0.00000000
H -0.38663445 -1.41522920 0.00000000
H -2.19618815 -1.76421756 0.00000000
--
0 1
C 1.75344970 -0.15414523 0.00000000
H 2.85932238 -0.25663867 0.00000000
N 1.10888334 -1.28995398 0.00000000
H 1.79513417 -2.04501619 0.00000000
N 1.40087130 1.13935068 0.00000000
H 0.40196256 1.40065024 0.00000000
H 2.15615427 1.80923145 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-3.6')] = qcdb.Molecule("""
0 1
C -1.78022870 0.14987298 0.00000000
H -2.89545364 0.23836736 0.00000000
O -1.13881825 1.21461091 0.00000000
N -1.41027191 -1.13460552 0.00000000
H -0.38077495 -1.38453958 0.00000000
H -2.16426193 -1.81034042 0.00000000
--
0 1
C 1.80849126 -0.13489609 0.00000000
H 2.91397761 -0.22261770 0.00000000
N 1.15496921 -1.26599407 0.00000000
H 1.83228961 -2.02978225 0.00000000
N 1.40124345 1.14388415 0.00000000
H 0.39074481 1.36097240 0.00000000
H 2.11873085 1.85410086 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-3.7')] = qcdb.Molecule("""
0 1
C -1.82868510 0.13792020 0.00000000
H -2.94280654 0.21653844 0.00000000
O -1.18029155 1.19916421 0.00000000
N -1.42121847 -1.13750418 0.00000000
H -0.38876840 -1.35619673 0.00000000
H -2.14603498 -1.84437855 0.00000000
--
0 1
C 1.86213779 -0.12252360 0.00000000
H 2.96689030 -0.20048072 0.00000000
N 1.19568826 -1.24658561 0.00000000
H 1.86217213 -2.02059464 0.00000000
N 1.41233657 1.14451863 0.00000000
H 0.39516324 1.32705396 0.00000000
H 2.09724900 1.88616308 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-3.8')] = qcdb.Molecule("""
0 1
C -1.87720296 0.13037316 0.00000000
H -2.99024880 0.20231026 0.00000000
O -1.21984382 1.18650518 0.00000000
N -1.43964187 -1.13803078 0.00000000
H -0.40644181 -1.33086253 0.00000000
H -2.13868738 -1.87029717 0.00000000
--
0 1
C 1.91488588 -0.11471276 0.00000000
H 3.01882141 -0.18606105 0.00000000
N 1.23404120 -1.23071467 0.00000000
H 1.88923247 -2.01504741 0.00000000
N 1.43187244 1.14338561 0.00000000
H 0.41107420 1.29878706 0.00000000
H 2.08912295 1.90958573 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-3.9')] = qcdb.Molecule("""
0 1
C -1.92586862 0.12572004 0.00000000
H -3.03796709 0.19311602 0.00000000
O -1.25948828 1.17632094 0.00000000
N -1.46411088 -1.13741671 0.00000000
H -0.43144516 -1.30889080 0.00000000
H -2.14076353 -1.89029703 0.00000000
--
0 1
C 1.96699000 -0.11019704 0.00000000
H 3.07015648 -0.17705172 0.00000000
N 1.27163617 -1.21778291 0.00000000
H 1.91584742 -2.01186499 0.00000000
N 1.45874144 1.14162823 0.00000000
H 0.43630966 1.27622061 0.00000000
H 2.09327641 1.92665702 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-4.0')] = qcdb.Molecule("""
0 1
C -1.97471721 0.12295853 0.00000000
H -3.08604013 0.18727896 0.00000000
O -1.30050144 1.16840525 0.00000000
N -1.49363393 -1.13636823 0.00000000
H -0.46222530 -1.29037121 0.00000000
H -2.15122398 -1.90581462 0.00000000
--
0 1
C 2.01860067 -0.10816415 0.00000000
H 3.12111663 -0.17197486 0.00000000
N 1.30940050 -1.20735856 0.00000000
H 1.94334630 -2.01030940 0.00000000
N 1.49223980 1.13988904 0.00000000
H 0.46948873 1.25930607 0.00000000
H 2.10902806 1.93883512 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-4.1')] = qcdb.Molecule("""
0 1
C -2.02376044 0.12137130 0.00000000
H -3.13449129 0.18360767 0.00000000
O -1.34361035 1.16254229 0.00000000
N -1.52737885 -1.13528332 0.00000000
H -0.49758591 -1.27514722 0.00000000
H -2.16905903 -1.91790148 0.00000000
--
0 1
C 2.06981923 -0.10799978 0.00000000
H 3.17183809 -0.16974799 0.00000000
N 1.34787373 -1.19906629 0.00000000
H 1.97244050 -2.00991317 0.00000000
N 1.53167706 1.13850851 0.00000000
H 0.50945141 1.24775624 0.00000000
H 2.13551288 1.94717878 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-4.2')] = qcdb.Molecule("""
0 1
C -2.07299095 0.12047764 0.00000000
H -3.18330109 0.18128485 0.00000000
O -1.38900859 1.15844919 0.00000000
N -1.56461787 -1.13434964 0.00000000
H -0.53656198 -1.26288353 0.00000000
H -2.19324500 -1.92734321 0.00000000
--
0 1
C 2.12072533 -0.10919529 0.00000000
H 3.22240596 -0.16952990 0.00000000
N 1.38733366 -1.19254323 0.00000000
H 2.00342544 -2.01034739 0.00000000
N 1.57620126 1.13760159 0.00000000
H 0.55501008 1.24096826 0.00000000
H 2.17143215 1.95251421 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-4.3')] = qcdb.Molecule("""
0 1
C -2.12238102 0.12001003 0.00000000
H -3.23241727 0.17981127 0.00000000
O -1.43641896 1.15577795 0.00000000
N -1.60476162 -1.13362638 0.00000000
H -0.57842142 -1.25321622 0.00000000
H -2.22287071 -1.93470173 0.00000000
--
0 1
C 2.17139325 -0.11130946 0.00000000
H 3.27288112 -0.17065017 0.00000000
N 1.42791432 -1.18745819 0.00000000
H 2.03640187 -2.01135424 0.00000000
N 1.62476864 1.13714001 0.00000000
H 0.60488448 1.23808048 0.00000000
H 2.21504656 1.95554011 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-4.4')] = qcdb.Molecule("""
0 1
C -2.17188140 0.11988045 0.00000000
H -3.28175966 0.17894887 0.00000000
O -1.48523553 1.15415106 0.00000000
N -1.64740473 -1.13310658 0.00000000
H -0.62269709 -1.24587569 0.00000000
H -2.25726874 -1.94034051 0.00000000
--
0 1
C 2.22190118 -0.11395941 0.00000000
H 3.32331433 -0.17257731 0.00000000
N 1.46969819 -1.18352562 0.00000000
H 2.07143556 -2.01270689 0.00000000
N 1.67623295 1.13700945 0.00000000
H 0.65776551 1.23805882 0.00000000
H 2.26434801 1.95686864 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-4.6')] = qcdb.Molecule("""
0 1
C -2.27098481 0.12071738 0.00000000
H -3.38079959 0.17880004 0.00000000
O -1.58441741 1.15276122 0.00000000
N -1.73927197 -1.13261218 0.00000000
H -0.71758673 -1.23769913 0.00000000
H -2.33880523 -1.94731780 0.00000000
--
0 1
C 2.32272918 -0.11969671 0.00000000
H 3.42422935 -0.17734422 0.00000000
N 1.55712717 -1.17831430 0.00000000
H 2.14807243 -2.01572191 0.00000000
N 1.78379346 1.13726371 0.00000000
H 0.76811221 1.24281216 0.00000000
H 2.37265274 1.95644249 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-4.8')] = qcdb.Molecule("""
0 1
C -2.37001060 0.12298207 0.00000000
H -3.47998730 0.18042379 0.00000000
O -1.68320651 1.15259030 0.00000000
N -1.83827892 -1.13269684 0.00000000
H -0.81940832 -1.23705071 0.00000000
H -2.43438758 -1.94974931 0.00000000
--
0 1
C 2.42357564 -0.12508788 0.00000000
H 3.52532822 -0.18210400 0.00000000
N 1.64921165 -1.17564041 0.00000000
H 2.23277319 -2.01853948 0.00000000
N 1.89367698 1.13774591 0.00000000
H 0.88057502 1.25034358 0.00000000
H 2.48658153 1.95391122 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-5.0')] = qcdb.Molecule("""
0 1
C -2.46891156 0.12607812 0.00000000
H -3.57918367 0.18293782 0.00000000
O -1.78100213 1.15283979 0.00000000
N -1.94185120 -1.13321981 0.00000000
H -0.92564680 -1.24163694 0.00000000
H -2.53922912 -1.94924812 0.00000000
--
0 1
C 2.52454538 -0.12964879 0.00000000
H 3.62661434 -0.18608839 0.00000000
N 1.74484282 -1.17452020 0.00000000
H 2.32376341 -2.02083242 0.00000000
N 2.00367207 1.13832154 0.00000000
H 0.99293782 1.25860595 0.00000000
H 2.60169997 1.95068341 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-5.4')] = qcdb.Molecule("""
0 1
C -2.66627924 0.13246574 0.00000000
H -3.77728386 0.18752690 0.00000000
O -1.97376452 1.15272174 0.00000000
N -2.15448827 -1.13525942 0.00000000
H -1.14315421 -1.25838806 0.00000000
H -2.76095466 -1.94449331 0.00000000
--
0 1
C 2.72710220 -0.13482909 0.00000000
H 3.82978184 -0.18947766 0.00000000
N 1.94426866 -1.17439124 0.00000000
H 2.52008027 -2.02303547 0.00000000
N 2.21808889 1.13969445 0.00000000
H 1.21077019 1.27082675 0.00000000
H 2.82358807 1.94643158 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-5.8')] = qcdb.Molecule("""
0 1
C -2.86354863 0.13635439 0.00000000
H -3.97519119 0.18862454 0.00000000
O -2.16694926 1.15157613 0.00000000
N -2.36429186 -1.13776075 0.00000000
H -1.35648460 -1.27362001 0.00000000
H -2.97920858 -1.94060039 0.00000000
--
0 1
C 2.93005123 -0.13606441 0.00000000
H 4.03321099 -0.18793570 0.00000000
N 2.14816261 -1.17431528 0.00000000
H 2.72399657 -2.02298552 0.00000000
N 2.42557457 1.14138666 0.00000000
H 1.42000011 1.27687473 0.00000000
H 3.03409167 1.94580891 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-6.4')] = qcdb.Molecule("""
0 1
C -3.15990010 0.13729708 0.00000000
H -4.27217260 0.18465048 0.00000000
O -2.46166577 1.14950598 0.00000000
N -2.66867708 -1.14125954 0.00000000
H -1.66354000 -1.28595015 0.00000000
H -3.28934347 -1.93968912 0.00000000
--
0 1
C 3.23430882 -0.13492712 0.00000000
H 4.33798775 -0.18191466 0.00000000
N 2.45446506 -1.17291481 0.00000000
H 3.03058764 -2.02136402 0.00000000
N 2.73117559 1.14418616 0.00000000
H 1.72670616 1.28092608 0.00000000
H 3.34065139 1.94785431 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-7.0')] = qcdb.Molecule("""
0 1
C -3.45655227 0.13564152 0.00000000
H -4.56921064 0.17826784 0.00000000
O -2.75931575 1.14757333 0.00000000
N -2.96668321 -1.14421239 0.00000000
H -1.96251864 -1.29094605 0.00000000
H -3.58850495 -1.94176941 0.00000000
--
0 1
C 3.53831767 -0.13233432 0.00000000
H 4.64233959 -0.17462977 0.00000000
N 2.76094801 -1.17118270 0.00000000
H 3.33794153 -2.01900317 0.00000000
N 3.03335964 1.14677845 0.00000000
H 2.02910179 1.28169924 0.00000000
H 3.64162361 1.95135046 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-8.0')] = qcdb.Molecule("""
0 1
C -3.95119391 0.13180726 0.00000000
H -5.06421494 0.16795264 0.00000000
O -3.25700879 1.14506295 0.00000000
N -3.45900266 -1.14786697 0.00000000
H -2.45511963 -1.29313383 0.00000000
H -4.07950006 -1.94648494 0.00000000
--
0 1
C 4.04459226 -0.12785598 0.00000000
H 5.14896015 -0.16372034 0.00000000
N 3.27114001 -1.16876693 0.00000000
H 3.84998346 -2.01526327 0.00000000
N 3.53511346 1.15017556 0.00000000
H 2.53063281 1.28082664 0.00000000
H 4.14039777 1.95697653 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaONFaNN-10.0')] = qcdb.Molecule("""
0 1
C -4.94051459 0.12561969 0.00000000
H -6.05385655 0.15311771 0.00000000
O -4.25179826 1.14206138 0.00000000
N -4.44195445 -1.15218600 0.00000000
H -3.43769145 -1.29256009 0.00000000
H -5.05860183 -1.95380737 0.00000000
--
0 1
C 5.05643837 -0.12129136 0.00000000
H 6.16113003 -0.14857573 0.00000000
N 4.28876097 -1.16580235 0.00000000
H 4.87088844 -2.00997853 0.00000000
N 4.53935952 1.15434078 0.00000000
H 3.53425488 1.27830661 0.00000000
H 5.13978851 1.96474473 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-3.6')] = qcdb.Molecule("""
0 1
C -1.76494924 0.15235779 0.00000000
H -2.87327871 0.25118115 0.00000000
O -1.11608332 1.20862564 0.00000000
O -1.38646683 -1.09127823 0.00000000
H -0.29340506 -1.17844056 0.00000000
--
0 1
C 1.82082566 -0.16736510 0.00000000
H 2.92191627 -0.26554301 0.00000000
N 1.07144779 -1.23580930 0.00000000
H 1.63171355 -2.08650902 0.00000000
N 1.45046411 1.12181032 0.00000000
H 0.44433636 1.35982341 0.00000000
H 2.18036640 1.81973064 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-3.7')] = qcdb.Molecule("""
0 1
C -1.81131260 0.15832706 0.00000000
H -2.91739607 0.25779849 0.00000000
O -1.14367167 1.19940056 0.00000000
O -1.41977566 -1.09000937 0.00000000
H -0.35849776 -1.15413164 0.00000000
--
0 1
C 1.87381606 -0.17308101 0.00000000
H 2.97427347 -0.27204647 0.00000000
N 1.09844368 -1.22316593 0.00000000
H 1.64649981 -2.08331650 0.00000000
N 1.48635545 1.11647699 0.00000000
H 0.48139283 1.34214247 0.00000000
H 2.19917472 1.83148239 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-3.8')] = qcdb.Molecule("""
0 1
C -1.85851203 0.15849692 0.00000000
H -2.96318957 0.25525336 0.00000000
O -1.17920577 1.19001178 0.00000000
O -1.44984324 -1.09154980 0.00000000
H -0.40704328 -1.13449846 0.00000000
--
0 1
C 1.92699581 -0.17306795 0.00000000
H 3.02703743 -0.26941835 0.00000000
N 1.13373794 -1.21065729 0.00000000
H 1.67232278 -2.07790126 0.00000000
N 1.51877490 1.11463167 0.00000000
H 0.51255074 1.32398473 0.00000000
H 2.21287037 1.84762526 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-3.9')] = qcdb.Molecule("""
0 1
C -1.90625728 0.15789816 0.00000000
H -3.00992908 0.25165586 0.00000000
O -1.21798842 1.18183546 0.00000000
O -1.48225867 -1.09353763 0.00000000
H -0.45272461 -1.11834425 0.00000000
--
0 1
C 1.97974667 -0.17222063 0.00000000
H 3.07948948 -0.26564455 0.00000000
N 1.17265485 -1.20000472 0.00000000
H 1.70375525 -2.07277955 0.00000000
N 1.55373649 1.11388209 0.00000000
H 0.54641308 1.30898417 0.00000000
H 2.23141500 1.86193091 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-4.0')] = qcdb.Molecule("""
0 1
C -1.95441797 0.15753953 0.00000000
H -3.05736547 0.24858075 0.00000000
O -1.25897479 1.17508156 0.00000000
O -1.51819340 -1.09554164 0.00000000
H -0.49885308 -1.10531756 0.00000000
--
0 1
C 2.03202506 -0.17151568 0.00000000
H 3.13158097 -0.26227695 0.00000000
N 1.21422382 -1.19144395 0.00000000
H 1.73970852 -2.06839079 0.00000000
N 1.59233540 1.11373305 0.00000000
H 0.58444574 1.29777092 0.00000000
H 2.25678662 1.87343146 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-4.1')] = qcdb.Molecule("""
0 1
C -2.00288568 0.15766229 0.00000000
H -3.10533408 0.24633212 0.00000000
O -1.30161674 1.16963551 0.00000000
O -1.55791984 -1.09749465 0.00000000
H -0.54668214 -1.09529505 0.00000000
--
0 1
C 2.08391761 -0.17103897 0.00000000
H 3.18340265 -0.25947047 0.00000000
N 1.25831080 -1.18492468 0.00000000
H 1.78008989 -2.06474177 0.00000000
N 1.63434437 1.11404135 0.00000000
H 0.62635840 1.29004572 0.00000000
H 2.28868862 1.88235333 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-4.2')] = qcdb.Molecule("""
0 1
C -2.05155512 0.15829850 0.00000000
H -3.15369321 0.24486622 0.00000000
O -1.34536667 1.16523819 0.00000000
O -1.60135034 -1.09941548 0.00000000
H -0.59665904 -1.08819693 0.00000000
--
0 1
C 2.13554958 -0.17057869 0.00000000
H 3.23507103 -0.25694088 0.00000000
N 1.30498819 -1.18028525 0.00000000
H 1.82500469 -2.06170111 0.00000000
N 1.67894465 1.11473347 0.00000000
H 0.67115531 1.28502625 0.00000000
H 2.32574278 1.88931006 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-4.3')] = qcdb.Molecule("""
0 1
C -2.10033250 0.15939803 0.00000000
H -3.20231249 0.24404256 0.00000000
O -1.38972180 1.16159856 0.00000000
O -1.64810100 -1.10130943 0.00000000
H -0.64870385 -1.08383587 0.00000000
--
0 1
C 2.18703912 -0.16992061 0.00000000
H 3.28668154 -0.25438558 0.00000000
N 1.35416505 -1.17725815 0.00000000
H 1.87421236 -2.05911458 0.00000000
N 1.72522255 1.11572240 0.00000000
H 0.71775960 1.28182144 0.00000000
H 2.36632423 1.89492965 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-4.4')] = qcdb.Molecule("""
0 1
C -2.14914999 0.16086986 0.00000000
H -3.25109115 0.24371672 0.00000000
O -1.43435230 1.15849662 0.00000000
O -1.69755858 -1.10315341 0.00000000
H -0.70240660 -1.08186738 0.00000000
--
0 1
C 2.23846787 -0.16900290 0.00000000
H 3.33829123 -0.25169053 0.00000000
N 1.40543473 -1.17550354 0.00000000
H 1.92694842 -2.05687020 0.00000000
N 1.77253439 1.11690493 0.00000000
H 0.76542789 1.27975581 0.00000000
H 2.40921970 1.89964705 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-4.6')] = qcdb.Molecule("""
0 1
C -2.24680225 0.16448460 0.00000000
H -3.34889590 0.24405206 0.00000000
O -1.52408934 1.15343926 0.00000000
O -1.80181709 -1.10653912 0.00000000
H -0.81274434 -1.08325157 0.00000000
--
0 1
C 2.34125676 -0.16675788 0.00000000
H 3.44152405 -0.24619349 0.00000000
N 1.51181334 -1.17441280 0.00000000
H 2.03873187 -2.05311586 0.00000000
N 1.86930785 1.11945644 0.00000000
H 0.86293152 1.27779567 0.00000000
H 2.49986583 1.90702451 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-4.8')] = qcdb.Molecule("""
0 1
C -2.34452726 0.16814176 0.00000000
H -3.44693630 0.24477572 0.00000000
O -1.61510986 1.14962012 0.00000000
O -1.90907877 -1.10941692 0.00000000
H -0.92394094 -1.08850288 0.00000000
--
0 1
C 2.44391781 -0.16472698 0.00000000
H 3.54466133 -0.24124517 0.00000000
N 1.61976719 -1.17478374 0.00000000
H 2.15288994 -2.05011167 0.00000000
N 1.96885825 1.12195665 0.00000000
H 0.96338922 1.27845400 0.00000000
H 2.59632255 1.91191489 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-5.0')] = qcdb.Molecule("""
0 1
C -2.44239623 0.17109139 0.00000000
H -3.54516867 0.24497624 0.00000000
O -1.70804752 1.14675140 0.00000000
O -2.01618143 -1.11187675 0.00000000
H -1.03372502 -1.09479015 0.00000000
--
0 1
C 2.54642003 -0.16315517 0.00000000
H 3.64763409 -0.23693560 0.00000000
N 1.72722352 -1.17543768 0.00000000
H 2.26584227 -2.04765017 0.00000000
N 2.07067818 1.12435634 0.00000000
H 1.06632369 1.28126044 0.00000000
H 2.69733971 1.91489993 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-5.4')] = qcdb.Molecule("""
0 1
C -2.63833181 0.17421223 0.00000000
H -3.74182732 0.24259469 0.00000000
O -1.89813960 1.14236018 0.00000000
O -2.22587715 -1.11630144 0.00000000
H -1.24674157 -1.10613581 0.00000000
--
0 1
C 2.75133046 -0.15977949 0.00000000
H 3.85338801 -0.22807284 0.00000000
N 1.94079641 -1.17624150 0.00000000
H 2.48828614 -2.04318335 0.00000000
N 2.27517829 1.12893018 0.00000000
H 1.27261881 1.28724241 0.00000000
H 2.90172978 1.91949574 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-5.8')] = qcdb.Molecule("""
0 1
C -2.83430026 0.17412588 0.00000000
H -3.93836628 0.23696684 0.00000000
O -2.09196716 1.13877607 0.00000000
O -2.42840583 -1.12038969 0.00000000
H -1.45107051 -1.11332814 0.00000000
--
0 1
C 2.95632855 -0.15546371 0.00000000
H 4.05902283 -0.21822659 0.00000000
N 2.15295059 -1.17586911 0.00000000
H 2.70690065 -2.03878687 0.00000000
N 2.47731363 1.13303523 0.00000000
H 1.47540835 1.28966180 0.00000000
H 3.10222174 1.92484945 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-6.4')] = qcdb.Molecule("""
0 1
C -3.12831510 0.17084992 0.00000000
H -4.23295676 0.22611350 0.00000000
O -2.38703135 1.13479845 0.00000000
O -2.72349375 -1.12568269 0.00000000
H -1.74750630 -1.11756461 0.00000000
--
0 1
C 3.26369185 -0.14893273 0.00000000
H 4.36705371 -0.20413229 0.00000000
N 2.46830003 -1.17413526 0.00000000
H 3.02869067 -2.03292199 0.00000000
N 2.77871570 1.13816091 0.00000000
H 1.77677840 1.28984953 0.00000000
H 3.39990002 1.93285794 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-7.0')] = qcdb.Molecule("""
0 1
C -3.42232127 0.16653527 0.00000000
H -4.52734265 0.21545352 0.00000000
O -2.68394725 1.13198626 0.00000000
O -3.01424928 -1.12993738 0.00000000
H -2.03892166 -1.11784311 0.00000000
--
0 1
C 3.57083085 -0.14304496 0.00000000
H 4.67461743 -0.19190855 0.00000000
N 2.78161679 -1.17225021 0.00000000
H 3.34675787 -2.02791543 0.00000000
N 3.07956461 1.14215114 0.00000000
H 2.07713948 1.28822281 0.00000000
H 3.69667809 1.93998571 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-8.0')] = qcdb.Molecule("""
0 1
C -3.91213194 0.16018637 0.00000000
H -5.01752318 0.20105168 0.00000000
O -3.17868840 1.12881552 0.00000000
O -3.49736776 -1.13502496 0.00000000
H -2.52261475 -1.11615900 0.00000000
--
0 1
C 4.08240815 -0.13536451 0.00000000
H 5.18661439 -0.17618601 0.00000000
N 3.30082536 -1.16974476 0.00000000
H 3.87167108 -2.02158353 0.00000000
N 3.58224397 1.14684614 0.00000000
H 2.57892509 1.28493460 0.00000000
H 4.19355750 1.94910244 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, 'FaOOFaNN-10.0')] = qcdb.Molecule("""
0 1
C -4.89119351 0.15168886 0.00000000
H -5.99692859 0.18239314 0.00000000
O -4.16502480 1.12540358 0.00000000
O -4.46601853 -1.14087529 0.00000000
H -3.49177332 -1.11255947 0.00000000
--
0 1
C 5.10495503 -0.12588632 0.00000000
H 6.20955485 -0.15655909 0.00000000
N 4.33254137 -1.16667991 0.00000000
H 4.91019302 -2.01389087 0.00000000
N 4.59328914 1.15218338 0.00000000
H 3.58879137 1.28039339 0.00000000
H 5.19724654 1.95996355 0.00000000
units angstrom
""")
GEOS['%s-%s' % (dbse, 'FaOO-mono-RLX')] = qcdb.Molecule("""
0 1
C -0.10067338 -0.41790840 0.00000000
H -0.02994601 -1.52175017 0.00000000
O -1.13575810 0.21734849 0.00000000
O 1.14827203 0.12334561 0.00000000
H 1.03004150 1.09065136 0.00000000
units angstrom
""")
GEOS['%s-%s' % (dbse, 'FaON-mono-RLX')] = qcdb.Molecule("""
0 1
C -0.08832415 -0.41231959 0.00000000
H -0.04284111 -1.52506057 0.00000000
O -1.14609563 0.21052951 0.00000000
N 1.15566522 0.16652753 0.00000000
H 1.23188425 1.17751832 0.00000000
H 1.99476943 -0.39808693 0.00000000
units angstrom
""")
GEOS['%s-%s' % (dbse, 'FaNN-mono-RLX')] = qcdb.Molecule("""
0 1
C -0.08463791 -0.42651676 0.00000000
H -0.04431604 -1.53084724 0.00000000
N -1.17217255 0.27814579 0.00000000
H -1.98138857 -0.35160983 0.00000000
N 1.15840794 0.16588754 0.00000000
H 1.22157301 1.17651874 0.00000000
H 2.00315093 -0.38515422 0.00000000
units angstrom
""")
# <<< Derived Geometry Strings >>>
for rxn in HRXN:
GEOS['%s-%s-monoA-unCP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(1)
GEOS['%s-%s-monoB-unCP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(2)
GEOS['%s-%s-monoA-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(1, 2)
GEOS['%s-%s-monoB-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(2, 1)
#########################################################################
# <<< Supplementary Quantum Chemical Results >>>
DATA = {}
DATA['NUCLEAR REPULSION ENERGY'] = {}
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.4-dimer' ] = 243.36065247
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.4-monoA-CP' ] = 69.33894005
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.4-monoA-unCP' ] = 69.33894005
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOO-mono-RLX' ] = 69.43637417
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.5-dimer' ] = 241.31794314
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.5-monoA-CP' ] = 69.40721776
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.5-monoA-unCP' ] = 69.40721776
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.6-dimer' ] = 239.13071852
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.6-monoA-CP' ] = 69.44436721
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.6-monoA-unCP' ] = 69.44436721
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.7-dimer' ] = 236.82630686
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.7-monoA-CP' ] = 69.46091244
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.7-monoA-unCP' ] = 69.46091244
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.8-dimer' ] = 234.43461308
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.8-monoA-CP' ] = 69.46484389
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.8-monoA-unCP' ] = 69.46484389
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.9-dimer' ] = 231.99257053
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.9-monoA-CP' ] = 69.46242034
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-3.9-monoA-unCP' ] = 69.46242034
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.0-dimer' ] = 229.54177064
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.0-monoA-CP' ] = 69.45752939
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.0-monoA-unCP' ] = 69.45752939
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.1-dimer' ] = 227.12262884
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.1-monoA-CP' ] = 69.45239532
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.1-monoA-unCP' ] = 69.45239532
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.2-dimer' ] = 224.76664877
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.2-monoA-CP' ] = 69.44786995
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.2-monoA-unCP' ] = 69.44786995
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.3-dimer' ] = 222.49484462
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.3-monoA-CP' ] = 69.44428117
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.3-monoA-unCP' ] = 69.44428117
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.4-dimer' ] = 220.31753024
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.4-monoA-CP' ] = 69.44143824
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.4-monoA-unCP' ] = 69.44143824
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.6-dimer' ] = 216.25339825
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.6-monoA-CP' ] = 69.43719403
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.6-monoA-unCP' ] = 69.43719403
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.8-dimer' ] = 212.55538491
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.8-monoA-CP' ] = 69.43411380
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-4.8-monoA-unCP' ] = 69.43411380
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-5.0-dimer' ] = 209.19075836
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-5.0-monoA-CP' ] = 69.43198525
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-5.0-monoA-unCP' ] = 69.43198525
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-5.4-dimer' ] = 203.32614471
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-5.4-monoA-CP' ] = 69.42994763
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-5.4-monoA-unCP' ] = 69.42994763
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-5.8-dimer' ] = 198.38447013
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-5.8-monoA-CP' ] = 69.42993364
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-5.8-monoA-unCP' ] = 69.42993364
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-6.4-dimer' ] = 192.25159892
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-6.4-monoA-CP' ] = 69.43156827
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-6.4-monoA-unCP' ] = 69.43156827
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-7.0-dimer' ] = 187.25816994
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-7.0-monoA-CP' ] = 69.43350416
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-7.0-monoA-unCP' ] = 69.43350416
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-8.0-dimer' ] = 180.71326778
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-8.0-monoA-CP' ] = 69.43495392
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-8.0-monoA-unCP' ] = 69.43495392
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-10.0-dimer' ] = 171.77191094
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-10.0-monoA-CP' ] = 69.43617749
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaOO-10.0-monoA-unCP' ] = 69.43617749
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.4-dimer' ] = 240.46278153
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.4-monoA-CP' ] = 70.28231877
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.4-monoA-unCP' ] = 70.28231877
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaON-mono-RLX' ] = 70.51505519
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.5-dimer' ] = 239.16459501
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.5-monoA-CP' ] = 70.32835580
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.5-monoA-unCP' ] = 70.32835580
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.6-dimer' ] = 237.68153218
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.6-monoA-CP' ] = 70.37064235
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.6-monoA-unCP' ] = 70.37064235
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.7-dimer' ] = 236.03200309
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.7-monoA-CP' ] = 70.40477708
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.7-monoA-unCP' ] = 70.40477708
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.8-dimer' ] = 234.23169579
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.8-monoA-CP' ] = 70.42980104
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.8-monoA-unCP' ] = 70.42980104
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.9-dimer' ] = 232.30206866
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.9-monoA-CP' ] = 70.44695377
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-3.9-monoA-unCP' ] = 70.44695377
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.0-dimer' ] = 230.27316227
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.0-monoA-CP' ] = 70.45845935
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.0-monoA-unCP' ] = 70.45845935
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.1-dimer' ] = 228.18215800
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.1-monoA-CP' ] = 70.46653132
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.1-monoA-unCP' ] = 70.46653132
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.2-dimer' ] = 226.06835273
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.2-monoA-CP' ] = 70.47282327
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.2-monoA-unCP' ] = 70.47282327
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.3-dimer' ] = 223.96749853
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.3-monoA-CP' ] = 70.47830733
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.3-monoA-unCP' ] = 70.47830733
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.4-dimer' ] = 221.90773477
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.4-monoA-CP' ] = 70.48335622
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.4-monoA-unCP' ] = 70.48335622
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.6-dimer' ] = 217.97817650
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.6-monoA-CP' ] = 70.49218648
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.6-monoA-unCP' ] = 70.49218648
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.8-dimer' ] = 214.34039402
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.8-monoA-CP' ] = 70.49902069
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-4.8-monoA-unCP' ] = 70.49902069
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-5.0-dimer' ] = 210.99686112
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-5.0-monoA-CP' ] = 70.50390115
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-5.0-monoA-unCP' ] = 70.50390115
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-5.4-dimer' ] = 205.14090516
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-5.4-monoA-CP' ] = 70.50872518
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-5.4-monoA-unCP' ] = 70.50872518
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-5.8-dimer' ] = 200.21672958
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-5.8-monoA-CP' ] = 70.51045849
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-5.8-monoA-unCP' ] = 70.51045849
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-6.4-dimer' ] = 194.12431457
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-6.4-monoA-CP' ] = 70.51183703
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-6.4-monoA-unCP' ] = 70.51183703
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-7.0-dimer' ] = 189.17344305
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-7.0-monoA-CP' ] = 70.51282107
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-7.0-monoA-unCP' ] = 70.51282107
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-8.0-dimer' ] = 182.68824188
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-8.0-monoA-CP' ] = 70.51387004
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-8.0-monoA-unCP' ] = 70.51387004
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-10.0-dimer' ] = 173.81988858
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-10.0-monoA-CP' ] = 70.51470037
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaON-10.0-monoA-unCP' ] = 70.51470037
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.4-dimer' ] = 239.26046970
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.4-monoA-CP' ] = 71.02970630
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.4-monoA-unCP' ] = 71.02970630
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNN-mono-RLX' ] = 71.44403839
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.5-dimer' ] = 238.10201613
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.5-monoA-CP' ] = 71.12101788
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.5-monoA-unCP' ] = 71.12101788
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.6-dimer' ] = 236.84466393
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.6-monoA-CP' ] = 71.19783215
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.6-monoA-unCP' ] = 71.19783215
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.7-dimer' ] = 235.48357291
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.7-monoA-CP' ] = 71.25979426
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.7-monoA-unCP' ] = 71.25979426
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.8-dimer' ] = 234.01564811
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.8-monoA-CP' ] = 71.30723795
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.8-monoA-unCP' ] = 71.30723795
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.9-dimer' ] = 232.44172478
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.9-monoA-CP' ] = 71.34148564
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-3.9-monoA-unCP' ] = 71.34148564
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.0-dimer' ] = 230.76831303
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.0-monoA-CP' ] = 71.36468654
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.0-monoA-unCP' ] = 71.36468654
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.1-dimer' ] = 229.00938305
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.1-monoA-CP' ] = 71.37962643
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.1-monoA-unCP' ] = 71.37962643
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.2-dimer' ] = 227.18583883
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.2-monoA-CP' ] = 71.38901927
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.2-monoA-unCP' ] = 71.38901927
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.3-dimer' ] = 225.32386318
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.3-monoA-CP' ] = 71.39518800
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.3-monoA-unCP' ] = 71.39518800
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.4-dimer' ] = 223.45062338
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.4-monoA-CP' ] = 71.39972289
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.4-monoA-unCP' ] = 71.39972289
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.6-dimer' ] = 219.76184605
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.6-monoA-CP' ] = 71.40770677
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.6-monoA-unCP' ] = 71.40770677
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.8-dimer' ] = 216.24467046
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.8-monoA-CP' ] = 71.41504118
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-4.8-monoA-unCP' ] = 71.41504118
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-5.0-dimer' ] = 212.95726631
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-5.0-monoA-CP' ] = 71.42143886
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-5.0-monoA-unCP' ] = 71.42143886
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-5.4-dimer' ] = 207.11781748
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-5.4-monoA-CP' ] = 71.43139269
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-5.4-monoA-unCP' ] = 71.43139269
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-5.8-dimer' ] = 202.17178340
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-5.8-monoA-CP' ] = 71.43632979
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-5.8-monoA-unCP' ] = 71.43632979
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-6.4-dimer' ] = 196.05789788
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-6.4-monoA-CP' ] = 71.43933362
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-6.4-monoA-unCP' ] = 71.43933362
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-7.0-dimer' ] = 191.09605908
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-7.0-monoA-CP' ] = 71.44111494
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-7.0-monoA-unCP' ] = 71.44111494
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-8.0-dimer' ] = 184.60070202
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-8.0-monoA-CP' ] = 71.44290877
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-8.0-monoA-unCP' ] = 71.44290877
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-10.0-dimer' ] = 175.71779864
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-10.0-monoA-CP' ] = 71.44390386
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaNNFaNN-10.0-monoA-unCP' ] = 71.44390386
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.4-dimer' ] = 241.93345078
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.4-monoA-CP' ] = 69.35267697
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.4-monoB-CP' ] = 70.25019076
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.4-monoA-unCP' ] = 69.35267697
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.4-monoB-unCP' ] = 70.25019076
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.5-dimer' ] = 240.30022964
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.5-monoA-CP' ] = 69.38497277
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.5-monoB-CP' ] = 70.33194829
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.5-monoA-unCP' ] = 69.38497277
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.5-monoB-unCP' ] = 70.33194829
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.6-dimer' ] = 238.47937461
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.6-monoA-CP' ] = 69.41184507
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.6-monoB-CP' ] = 70.39031970
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.6-monoA-unCP' ] = 69.41184507
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.6-monoB-unCP' ] = 70.39031970
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.7-dimer' ] = 236.49953506
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.7-monoA-CP' ] = 69.42869781
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.7-monoB-CP' ] = 70.42973315
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.7-monoA-unCP' ] = 69.42869781
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.7-monoB-unCP' ] = 70.42973315
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.8-dimer' ] = 234.39000387
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.8-monoA-CP' ] = 69.43660992
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.8-monoB-CP' ] = 70.45473144
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.8-monoA-unCP' ] = 69.43660992
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.8-monoB-unCP' ] = 70.45473144
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.9-dimer' ] = 232.18404486
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.9-monoA-CP' ] = 69.43891731
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.9-monoB-CP' ] = 70.46974894
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.9-monoA-unCP' ] = 69.43891731
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-3.9-monoB-unCP' ] = 70.46974894
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.0-dimer' ] = 229.92100144
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.0-monoA-CP' ] = 69.43897100
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.0-monoB-CP' ] = 70.47862318
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.0-monoA-unCP' ] = 69.43897100
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.0-monoB-unCP' ] = 70.47862318
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.1-dimer' ] = 227.64375917
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.1-monoA-CP' ] = 69.43883808
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.1-monoB-CP' ] = 70.48417849
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.1-monoA-unCP' ] = 69.43883808
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.1-monoB-unCP' ] = 70.48417849
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.2-dimer' ] = 225.39202083
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.2-monoA-CP' ] = 69.43915615
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.2-monoB-CP' ] = 70.48816654
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.2-monoA-unCP' ] = 69.43915615
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.2-monoB-unCP' ] = 70.48816654
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.3-dimer' ] = 223.19598463
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.3-monoA-CP' ] = 69.43973769
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.3-monoB-CP' ] = 70.49148753
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.3-monoA-unCP' ] = 69.43973769
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.3-monoB-unCP' ] = 70.49148753
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.4-dimer' ] = 221.07419115
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.4-monoA-CP' ] = 69.44018499
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.4-monoB-CP' ] = 70.49442227
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.4-monoA-unCP' ] = 69.44018499
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.4-monoB-unCP' ] = 70.49442227
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.6-dimer' ] = 217.08104010
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.6-monoA-CP' ] = 69.44001991
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.6-monoB-CP' ] = 70.49924468
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.6-monoA-unCP' ] = 69.44001991
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.6-monoB-unCP' ] = 70.49924468
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.8-dimer' ] = 213.41989010
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.8-monoA-CP' ] = 69.43900064
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.8-monoB-CP' ] = 70.50267956
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.8-monoA-unCP' ] = 69.43900064
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-4.8-monoB-unCP' ] = 70.50267956
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.0-dimer' ] = 210.07109853
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.0-monoA-CP' ] = 69.43780433
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.0-monoB-CP' ] = 70.50482980
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.0-monoA-unCP' ] = 69.43780433
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.0-monoB-unCP' ] = 70.50482980
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.4-dimer' ] = 204.21761685
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.4-monoA-CP' ] = 69.43637558
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.4-monoB-CP' ] = 70.50670959
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.4-monoA-unCP' ] = 69.43637558
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.4-monoB-unCP' ] = 70.50670959
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.8-dimer' ] = 199.28928967
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.8-monoA-CP' ] = 69.43545989
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.8-monoB-CP' ] = 70.50777320
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.8-monoA-unCP' ] = 69.43545989
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-5.8-monoB-unCP' ] = 70.50777320
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-6.4-dimer' ] = 193.18113380
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-6.4-monoA-CP' ] = 69.43552104
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-6.4-monoB-CP' ] = 70.50951053
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-6.4-monoA-unCP' ] = 69.43552104
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-6.4-monoB-unCP' ] = 70.50951053
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-7.0-dimer' ] = 188.21125650
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-7.0-monoA-CP' ] = 69.43619080
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-7.0-monoB-CP' ] = 70.51101382
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-7.0-monoA-unCP' ] = 69.43619080
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-7.0-monoB-unCP' ] = 70.51101382
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-8.0-dimer' ] = 181.69923103
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-8.0-monoA-CP' ] = 69.43703888
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-8.0-monoB-CP' ] = 70.51306687
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-8.0-monoA-unCP' ] = 69.43703888
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-8.0-monoB-unCP' ] = 70.51306687
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-10.0-dimer' ] = 172.79665021
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-10.0-monoA-CP' ] = 69.43787499
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-10.0-monoB-CP' ] = 70.51471612
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-10.0-monoA-unCP' ] = 69.43787499
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaON-10.0-monoB-unCP' ] = 70.51471612
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.4-dimer' ] = 239.90587476
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.4-monoA-CP' ] = 70.13040081
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.4-monoB-CP' ] = 71.18167959
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.4-monoA-unCP' ] = 70.13040081
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.4-monoB-unCP' ] = 71.18167959
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.5-dimer' ] = 238.67868671
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.5-monoA-CP' ] = 70.18294170
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.5-monoB-CP' ] = 71.26743554
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.5-monoA-unCP' ] = 70.18294170
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.5-monoB-unCP' ] = 71.26743554
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.6-dimer' ] = 237.31444607
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.6-monoA-CP' ] = 70.24012730
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.6-monoB-CP' ] = 71.33055862
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.6-monoA-unCP' ] = 70.24012730
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.6-monoB-unCP' ] = 71.33055862
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.7-dimer' ] = 235.81577856
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.7-monoA-CP' ] = 70.29293605
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.7-monoB-CP' ] = 71.37469923
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.7-monoA-unCP' ] = 70.29293605
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.7-monoB-unCP' ] = 71.37469923
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.8-dimer' ] = 234.18695440
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.8-monoA-CP' ] = 70.33739500
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.8-monoB-CP' ] = 71.40295408
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.8-monoA-unCP' ] = 70.33739500
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.8-monoB-unCP' ] = 71.40295408
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.9-dimer' ] = 232.43751991
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.9-monoA-CP' ] = 70.37258366
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.9-monoB-CP' ] = 71.41882940
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.9-monoA-unCP' ] = 70.37258366
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-3.9-monoB-unCP' ] = 71.41882940
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.0-dimer' ] = 230.58474965
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.0-monoA-CP' ] = 70.39937655
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.0-monoB-CP' ] = 71.42614416
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.0-monoA-unCP' ] = 70.39937655
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.0-monoB-unCP' ] = 71.42614416
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.1-dimer' ] = 228.65402462
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.1-monoA-CP' ] = 70.41955496
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.1-monoB-CP' ] = 71.42832750
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.1-monoA-unCP' ] = 70.41955496
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.1-monoB-unCP' ] = 71.42832750
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.2-dimer' ] = 226.67727517
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.2-monoA-CP' ] = 70.43516725
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.2-monoB-CP' ] = 71.42823397
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.2-monoA-unCP' ] = 70.43516725
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.2-monoB-unCP' ] = 71.42823397
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.3-dimer' ] = 224.68745859
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.3-monoA-CP' ] = 70.44783207
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.3-monoB-CP' ] = 71.42745587
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.3-monoA-unCP' ] = 70.44783207
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.3-monoB-unCP' ] = 71.42745587
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.4-dimer' ] = 222.71416710
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.4-monoA-CP' ] = 70.45874508
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.4-monoB-CP' ] = 71.42684444
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.4-monoA-unCP' ] = 70.45874508
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.4-monoB-unCP' ] = 71.42684444
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.6-dimer' ] = 218.89644490
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.6-monoA-CP' ] = 70.47675379
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.6-monoB-CP' ] = 71.42653225
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.6-monoA-unCP' ] = 70.47675379
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.6-monoB-unCP' ] = 71.42653225
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.8-dimer' ] = 215.31571895
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.8-monoA-CP' ] = 70.49066661
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.8-monoB-CP' ] = 71.42750442
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.8-monoA-unCP' ] = 70.49066661
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-4.8-monoB-unCP' ] = 71.42750442
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.0-dimer' ] = 211.99864089
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.0-monoA-CP' ] = 70.50093904
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.0-monoB-CP' ] = 71.42920390
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.0-monoA-unCP' ] = 70.50093904
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.0-monoB-unCP' ] = 71.42920390
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.4-dimer' ] = 206.14542525
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.4-monoA-CP' ] = 70.51246715
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.4-monoB-CP' ] = 71.43261759
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.4-monoA-unCP' ] = 70.51246715
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.4-monoB-unCP' ] = 71.43261759
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.8-dimer' ] = 201.20490708
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.8-monoA-CP' ] = 70.51605248
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.8-monoB-CP' ] = 71.43506208
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.8-monoA-unCP' ] = 70.51605248
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-5.8-monoB-unCP' ] = 71.43506208
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-6.4-dimer' ] = 195.09745910
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-6.4-monoA-CP' ] = 70.51673483
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-6.4-monoB-CP' ] = 71.43776882
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-6.4-monoA-unCP' ] = 70.51673483
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-6.4-monoB-unCP' ] = 71.43776882
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-7.0-dimer' ] = 190.13877337
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-7.0-monoA-CP' ] = 70.51643987
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-7.0-monoB-CP' ] = 71.43986291
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-7.0-monoA-unCP' ] = 70.51643987
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-7.0-monoB-unCP' ] = 71.43986291
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-8.0-dimer' ] = 183.64663805
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-8.0-monoA-CP' ] = 70.51626670
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-8.0-monoB-CP' ] = 71.44194166
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-8.0-monoA-unCP' ] = 70.51626670
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-8.0-monoB-unCP' ] = 71.44194166
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-10.0-dimer' ] = 174.76988329
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-10.0-monoA-CP' ] = 70.51586617
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-10.0-monoB-CP' ] = 71.44353226
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-10.0-monoA-unCP' ] = 70.51586617
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaONFaNN-10.0-monoB-unCP' ] = 71.44353226
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.6-dimer' ] = 238.70762894
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.6-monoA-CP' ] = 69.05387109
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.6-monoB-CP' ] = 71.49442229
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.6-monoA-unCP' ] = 69.05387109
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.6-monoB-unCP' ] = 71.49442229
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.7-dimer' ] = 236.77815589
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.7-monoA-CP' ] = 69.19851332
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.7-monoB-CP' ] = 71.50248139
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.7-monoA-unCP' ] = 69.19851332
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.7-monoB-unCP' ] = 71.50248139
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.8-dimer' ] = 234.79258573
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.8-monoA-CP' ] = 69.27451806
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.8-monoB-CP' ] = 71.50357299
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.8-monoA-unCP' ] = 69.27451806
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.8-monoB-unCP' ] = 71.50357299
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.9-dimer' ] = 232.73099665
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.9-monoA-CP' ] = 69.32058150
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.9-monoB-CP' ] = 71.49797419
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.9-monoA-unCP' ] = 69.32058150
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-3.9-monoB-unCP' ] = 71.49797419
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.0-dimer' ] = 230.60990332
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.0-monoA-CP' ] = 69.34967492
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.0-monoB-CP' ] = 71.48853214
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.0-monoA-unCP' ] = 69.34967492
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.0-monoB-unCP' ] = 71.48853214
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.1-dimer' ] = 228.45564352
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.1-monoA-CP' ] = 69.36935851
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.1-monoB-CP' ] = 71.47782411
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.1-monoA-unCP' ] = 69.36935851
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.1-monoB-unCP' ] = 71.47782411
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.2-dimer' ] = 226.29785177
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.2-monoA-CP' ] = 69.38400024
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.2-monoB-CP' ] = 71.46764546
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.2-monoA-unCP' ] = 69.38400024
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.2-monoB-unCP' ] = 71.46764546
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.3-dimer' ] = 224.16556584
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.3-monoA-CP' ] = 69.39601086
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.3-monoB-CP' ] = 71.45908818
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.3-monoA-unCP' ] = 69.39601086
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.3-monoB-unCP' ] = 71.45908818
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.4-dimer' ] = 222.08187684
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.4-monoA-CP' ] = 69.40618110
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.4-monoB-CP' ] = 71.45222643
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.4-monoA-unCP' ] = 69.40618110
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.4-monoB-unCP' ] = 71.45222643
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.6-dimer' ] = 218.11702388
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.6-monoA-CP' ] = 69.42169291
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.6-monoB-CP' ] = 71.44351763
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.6-monoA-unCP' ] = 69.42169291
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.6-monoB-unCP' ] = 71.44351763
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.8-dimer' ] = 214.45680622
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.8-monoA-CP' ] = 69.43148739
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.8-monoB-CP' ] = 71.43936558
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.8-monoA-unCP' ] = 69.43148739
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-4.8-monoB-unCP' ] = 71.43936558
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.0-dimer' ] = 211.10192713
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.0-monoA-CP' ] = 69.43782064
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.0-monoB-CP' ] = 71.43756173
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.0-monoA-unCP' ] = 69.43782064
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.0-monoB-unCP' ] = 71.43756173
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.4-dimer' ] = 205.22579493
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.4-monoA-CP' ] = 69.44196665
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.4-monoB-CP' ] = 71.43623387
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.4-monoA-unCP' ] = 69.44196665
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.4-monoB-unCP' ] = 71.43623387
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.8-dimer' ] = 200.27909874
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.8-monoA-CP' ] = 69.44120889
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.8-monoB-CP' ] = 71.43671523
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.8-monoA-unCP' ] = 69.44120889
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-5.8-monoB-unCP' ] = 71.43671523
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-6.4-dimer' ] = 194.15525335
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-6.4-monoA-CP' ] = 69.43965701
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-6.4-monoB-CP' ] = 71.43803563
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-6.4-monoA-unCP' ] = 69.43965701
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-6.4-monoB-unCP' ] = 71.43803563
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-7.0-dimer' ] = 189.17681765
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-7.0-monoA-CP' ] = 69.43814576
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-7.0-monoB-CP' ] = 71.43984273
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-7.0-monoA-unCP' ] = 69.43814576
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-7.0-monoB-unCP' ] = 71.43984273
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-8.0-dimer' ] = 182.65654313
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-8.0-monoA-CP' ] = 69.43721728
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-8.0-monoB-CP' ] = 71.44219510
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-8.0-monoA-unCP' ] = 69.43721728
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-8.0-monoB-unCP' ] = 71.44219510
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-10.0-dimer' ] = 173.74362872
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-10.0-monoA-CP' ] = 69.43580273
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-10.0-monoB-CP' ] = 71.44379453
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-10.0-monoA-unCP' ] = 69.43580273
DATA['NUCLEAR REPULSION ENERGY']['HBC1-FaOOFaNN-10.0-monoB-unCP' ] = 71.44379453
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