/usr/share/psi/databases/S66.py is in psi4-data 1:0.3-5.
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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 (Hobza) of interaction energies for bimolecular complexes.
| Geometries and reference energies from Rezac et al. JCTC 7 2427 (2011).
- **cp** ``'off'`` || ``'on'``
- **rlxd** ``'off'``
- **subset**
- ``'small'``
- ``'large'``
- ``'HB'`` hydrogen-bonded systems
- ``'MX'`` mixed-influence systems
- ``'DD'`` dispersion-dominated systems
"""
import re
import qcdb
# <<< S66 Database Module >>>
dbse = 'S66'
# <<< Database Members >>>
HRXN = range(1, 67)
HRXN_SM = [1, 12, 59]
HRXN_LG = [26, 34]
HB = range(1, 24)
MX = range(47, 67)
DD = range(24, 47)
# <<< Chemical Systems Involved >>>
RXNM = {} # reaction matrix of reagent contributions per reaction
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-supermolecular calculations
for rxn in HRXN:
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 }
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[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-unCP' % (dbse, rxn),
'%s-%s-monoB-unCP' % (dbse, rxn) ]
# <<< Reference Values [kcal/mol] >>>
BIND = {}
BIND['%s-%s' % (dbse, '1' )] = -4.918
BIND['%s-%s' % (dbse, '2' )] = -5.592
BIND['%s-%s' % (dbse, '3' )] = -6.908
BIND['%s-%s' % (dbse, '4' )] = -8.103
BIND['%s-%s' % (dbse, '5' )] = -5.757
BIND['%s-%s' % (dbse, '6' )] = -7.554
BIND['%s-%s' % (dbse, '7' )] = -8.230
BIND['%s-%s' % (dbse, '8' )] = -5.009
BIND['%s-%s' % (dbse, '9' )] = -3.059
BIND['%s-%s' % (dbse, '10' )] = -4.160
BIND['%s-%s' % (dbse, '11' )] = -5.419
BIND['%s-%s' % (dbse, '12' )] = -7.266
BIND['%s-%s' % (dbse, '13' )] = -6.187
BIND['%s-%s' % (dbse, '14' )] = -7.454
BIND['%s-%s' % (dbse, '15' )] = -8.630
BIND['%s-%s' % (dbse, '16' )] = -5.124
BIND['%s-%s' % (dbse, '17' )] = -17.182
BIND['%s-%s' % (dbse, '18' )] = -6.857
BIND['%s-%s' % (dbse, '19' )] = -7.410
BIND['%s-%s' % (dbse, '20' )] = -19.093
BIND['%s-%s' % (dbse, '21' )] = -16.265
BIND['%s-%s' % (dbse, '22' )] = -19.491
BIND['%s-%s' % (dbse, '23' )] = -19.189
BIND['%s-%s' % (dbse, '24' )] = -2.822
BIND['%s-%s' % (dbse, '25' )] = -3.895
BIND['%s-%s' % (dbse, '26' )] = -9.829
BIND['%s-%s' % (dbse, '27' )] = -3.439
BIND['%s-%s' % (dbse, '28' )] = -5.713
BIND['%s-%s' % (dbse, '29' )] = -6.819
BIND['%s-%s' % (dbse, '30' )] = -1.432
BIND['%s-%s' % (dbse, '31' )] = -3.380
BIND['%s-%s' % (dbse, '32' )] = -3.738
BIND['%s-%s' % (dbse, '33' )] = -1.872
BIND['%s-%s' % (dbse, '34' )] = -3.776
BIND['%s-%s' % (dbse, '35' )] = -2.613
BIND['%s-%s' % (dbse, '36' )] = -1.777
BIND['%s-%s' % (dbse, '37' )] = -2.404
BIND['%s-%s' % (dbse, '38' )] = -2.997
BIND['%s-%s' % (dbse, '39' )] = -3.575
BIND['%s-%s' % (dbse, '40' )] = -2.895
BIND['%s-%s' % (dbse, '41' )] = -4.848
BIND['%s-%s' % (dbse, '42' )] = -4.138
BIND['%s-%s' % (dbse, '43' )] = -3.712
BIND['%s-%s' % (dbse, '44' )] = -2.005
BIND['%s-%s' % (dbse, '45' )] = -1.748
BIND['%s-%s' % (dbse, '46' )] = -4.264
BIND['%s-%s' % (dbse, '47' )] = -2.876
BIND['%s-%s' % (dbse, '48' )] = -3.535
BIND['%s-%s' % (dbse, '49' )] = -3.331
BIND['%s-%s' % (dbse, '50' )] = -2.867
BIND['%s-%s' % (dbse, '51' )] = -1.524
BIND['%s-%s' % (dbse, '52' )] = -4.707
BIND['%s-%s' % (dbse, '53' )] = -4.361
BIND['%s-%s' % (dbse, '54' )] = -3.277
BIND['%s-%s' % (dbse, '55' )] = -4.188
BIND['%s-%s' % (dbse, '56' )] = -3.231
BIND['%s-%s' % (dbse, '57' )] = -5.282
BIND['%s-%s' % (dbse, '58' )] = -4.146
BIND['%s-%s' % (dbse, '59' )] = -2.850
BIND['%s-%s' % (dbse, '60' )] = -4.868
BIND['%s-%s' % (dbse, '61' )] = -2.912
BIND['%s-%s' % (dbse, '62' )] = -3.534
BIND['%s-%s' % (dbse, '63' )] = -3.801
BIND['%s-%s' % (dbse, '64' )] = -2.999
BIND['%s-%s' % (dbse, '65' )] = -3.991
BIND['%s-%s' % (dbse, '66' )] = -3.968
# <<< Comment Lines >>>
TAGL = {}
TAGL['%s-%s' % (dbse, '1' )] = """Water Dimer """
TAGL['%s-%s-dimer' % (dbse, '1' )] = """Dimer from Water Dimer """
TAGL['%s-%s-monoA-CP' % (dbse, '1' )] = """Monomer A from Water Dimer """
TAGL['%s-%s-monoB-CP' % (dbse, '1' )] = """Monomer B from Water Dimer """
TAGL['%s-%s-monoA-unCP' % (dbse, '1' )] = """Monomer A from Water Dimer """
TAGL['%s-%s-monoB-unCP' % (dbse, '1' )] = """Monomer B from Water Dimer """
TAGL['%s-%s' % (dbse, '2' )] = """Water-Methanol """
TAGL['%s-%s-dimer' % (dbse, '2' )] = """Dimer from Water-Methanol """
TAGL['%s-%s-monoA-CP' % (dbse, '2' )] = """Monomer A from Water-Methanol """
TAGL['%s-%s-monoB-CP' % (dbse, '2' )] = """Monomer B from Water-Methanol """
TAGL['%s-%s-monoA-unCP' % (dbse, '2' )] = """Monomer A from Water-Methanol """
TAGL['%s-%s-monoB-unCP' % (dbse, '2' )] = """Monomer B from Water-Methanol """
TAGL['%s-%s' % (dbse, '3' )] = """Water-Methylamine """
TAGL['%s-%s-dimer' % (dbse, '3' )] = """Dimer from Water-Methylamine """
TAGL['%s-%s-monoA-CP' % (dbse, '3' )] = """Monomer A from Water-Methylamine """
TAGL['%s-%s-monoB-CP' % (dbse, '3' )] = """Monomer B from Water-Methylamine """
TAGL['%s-%s-monoA-unCP' % (dbse, '3' )] = """Monomer A from Water-Methylamine """
TAGL['%s-%s-monoB-unCP' % (dbse, '3' )] = """Monomer B from Water-Methylamine """
TAGL['%s-%s' % (dbse, '4' )] = """Water-N-methylacetamide """
TAGL['%s-%s-dimer' % (dbse, '4' )] = """Dimer from Water-N-methylacetamide """
TAGL['%s-%s-monoA-CP' % (dbse, '4' )] = """Monomer A from Water-N-methylacetamide """
TAGL['%s-%s-monoB-CP' % (dbse, '4' )] = """Monomer B from Water-N-methylacetamide """
TAGL['%s-%s-monoA-unCP' % (dbse, '4' )] = """Monomer A from Water-N-methylacetamide """
TAGL['%s-%s-monoB-unCP' % (dbse, '4' )] = """Monomer B from Water-N-methylacetamide """
TAGL['%s-%s' % (dbse, '5' )] = """Methanol Dimer """
TAGL['%s-%s-dimer' % (dbse, '5' )] = """Dimer from Methanol Dimer """
TAGL['%s-%s-monoA-CP' % (dbse, '5' )] = """Monomer A from Methanol Dimer """
TAGL['%s-%s-monoB-CP' % (dbse, '5' )] = """Monomer B from Methanol Dimer """
TAGL['%s-%s-monoA-unCP' % (dbse, '5' )] = """Monomer A from Methanol Dimer """
TAGL['%s-%s-monoB-unCP' % (dbse, '5' )] = """Monomer B from Methanol Dimer """
TAGL['%s-%s' % (dbse, '6' )] = """Methanol-Methylamine """
TAGL['%s-%s-dimer' % (dbse, '6' )] = """Dimer from Methanol-Methylamine """
TAGL['%s-%s-monoA-CP' % (dbse, '6' )] = """Monomer A from Methanol-Methylamine """
TAGL['%s-%s-monoB-CP' % (dbse, '6' )] = """Monomer B from Methanol-Methylamine """
TAGL['%s-%s-monoA-unCP' % (dbse, '6' )] = """Monomer A from Methanol-Methylamine """
TAGL['%s-%s-monoB-unCP' % (dbse, '6' )] = """Monomer B from Methanol-Methylamine """
TAGL['%s-%s' % (dbse, '7' )] = """Methanol-N-methylacetamide """
TAGL['%s-%s-dimer' % (dbse, '7' )] = """Dimer from Methanol-N-methylacetamide """
TAGL['%s-%s-monoA-CP' % (dbse, '7' )] = """Monomer A from Methanol-N-methylacetamide """
TAGL['%s-%s-monoB-CP' % (dbse, '7' )] = """Monomer B from Methanol-N-methylacetamide """
TAGL['%s-%s-monoA-unCP' % (dbse, '7' )] = """Monomer A from Methanol-N-methylacetamide """
TAGL['%s-%s-monoB-unCP' % (dbse, '7' )] = """Monomer B from Methanol-N-methylacetamide """
TAGL['%s-%s' % (dbse, '8' )] = """Methanol-Water """
TAGL['%s-%s-dimer' % (dbse, '8' )] = """Dimer from Methanol-Water """
TAGL['%s-%s-monoA-CP' % (dbse, '8' )] = """Monomer A from Methanol-Water """
TAGL['%s-%s-monoB-CP' % (dbse, '8' )] = """Monomer B from Methanol-Water """
TAGL['%s-%s-monoA-unCP' % (dbse, '8' )] = """Monomer A from Methanol-Water """
TAGL['%s-%s-monoB-unCP' % (dbse, '8' )] = """Monomer B from Methanol-Water """
TAGL['%s-%s' % (dbse, '9' )] = """Methylamine-Methanol """
TAGL['%s-%s-dimer' % (dbse, '9' )] = """Dimer from Methylamine-Methanol """
TAGL['%s-%s-monoA-CP' % (dbse, '9' )] = """Monomer A from Methylamine-Methanol """
TAGL['%s-%s-monoB-CP' % (dbse, '9' )] = """Monomer B from Methylamine-Methanol """
TAGL['%s-%s-monoA-unCP' % (dbse, '9' )] = """Monomer A from Methylamine-Methanol """
TAGL['%s-%s-monoB-unCP' % (dbse, '9' )] = """Monomer B from Methylamine-Methanol """
TAGL['%s-%s' % (dbse, '10' )] = """Methylamine Dimer """
TAGL['%s-%s-dimer' % (dbse, '10' )] = """Dimer from Methylamine Dimer """
TAGL['%s-%s-monoA-CP' % (dbse, '10' )] = """Monomer A from Methylamine Dimer """
TAGL['%s-%s-monoB-CP' % (dbse, '10' )] = """Monomer B from Methylamine Dimer """
TAGL['%s-%s-monoA-unCP' % (dbse, '10' )] = """Monomer A from Methylamine Dimer """
TAGL['%s-%s-monoB-unCP' % (dbse, '10' )] = """Monomer B from Methylamine Dimer """
TAGL['%s-%s' % (dbse, '11' )] = """Methylamine-N-methylacetamide """
TAGL['%s-%s-dimer' % (dbse, '11' )] = """Dimer from Methylamine-N-methylacetamide """
TAGL['%s-%s-monoA-CP' % (dbse, '11' )] = """Monomer A from Methylamine-N-methylacetamide """
TAGL['%s-%s-monoB-CP' % (dbse, '11' )] = """Monomer B from Methylamine-N-methylacetamide """
TAGL['%s-%s-monoA-unCP' % (dbse, '11' )] = """Monomer A from Methylamine-N-methylacetamide """
TAGL['%s-%s-monoB-unCP' % (dbse, '11' )] = """Monomer B from Methylamine-N-methylacetamide """
TAGL['%s-%s' % (dbse, '12' )] = """Methylamine-Water """
TAGL['%s-%s-dimer' % (dbse, '12' )] = """Dimer from Methylamine-Water """
TAGL['%s-%s-monoA-CP' % (dbse, '12' )] = """Monomer A from Methylamine-Water """
TAGL['%s-%s-monoB-CP' % (dbse, '12' )] = """Monomer B from Methylamine-Water """
TAGL['%s-%s-monoA-unCP' % (dbse, '12' )] = """Monomer A from Methylamine-Water """
TAGL['%s-%s-monoB-unCP' % (dbse, '12' )] = """Monomer B from Methylamine-Water """
TAGL['%s-%s' % (dbse, '13' )] = """N-methylacetamide-Methanol """
TAGL['%s-%s-dimer' % (dbse, '13' )] = """Dimer from N-methylacetamide-Methanol """
TAGL['%s-%s-monoA-CP' % (dbse, '13' )] = """Monomer A from N-methylacetamide-Methanol """
TAGL['%s-%s-monoB-CP' % (dbse, '13' )] = """Monomer B from N-methylacetamide-Methanol """
TAGL['%s-%s-monoA-unCP' % (dbse, '13' )] = """Monomer A from N-methylacetamide-Methanol """
TAGL['%s-%s-monoB-unCP' % (dbse, '13' )] = """Monomer B from N-methylacetamide-Methanol """
TAGL['%s-%s' % (dbse, '14' )] = """N-methylacetamide-Methylamine """
TAGL['%s-%s-dimer' % (dbse, '14' )] = """Dimer from N-methylacetamide-Methylamine """
TAGL['%s-%s-monoA-CP' % (dbse, '14' )] = """Monomer A from N-methylacetamide-Methylamine """
TAGL['%s-%s-monoB-CP' % (dbse, '14' )] = """Monomer B from N-methylacetamide-Methylamine """
TAGL['%s-%s-monoA-unCP' % (dbse, '14' )] = """Monomer A from N-methylacetamide-Methylamine """
TAGL['%s-%s-monoB-unCP' % (dbse, '14' )] = """Monomer B from N-methylacetamide-Methylamine """
TAGL['%s-%s' % (dbse, '15' )] = """N-methylacetamide Dimer """
TAGL['%s-%s-dimer' % (dbse, '15' )] = """Dimer from N-methylacetamide Dimer """
TAGL['%s-%s-monoA-CP' % (dbse, '15' )] = """Monomer A from N-methylacetamide Dimer """
TAGL['%s-%s-monoB-CP' % (dbse, '15' )] = """Monomer B from N-methylacetamide Dimer """
TAGL['%s-%s-monoA-unCP' % (dbse, '15' )] = """Monomer A from N-methylacetamide Dimer """
TAGL['%s-%s-monoB-unCP' % (dbse, '15' )] = """Monomer B from N-methylacetamide Dimer """
TAGL['%s-%s' % (dbse, '16' )] = """N-methylacetamide-Water """
TAGL['%s-%s-dimer' % (dbse, '16' )] = """Dimer from N-methylacetamide-Water """
TAGL['%s-%s-monoA-CP' % (dbse, '16' )] = """Monomer A from N-methylacetamide-Water """
TAGL['%s-%s-monoB-CP' % (dbse, '16' )] = """Monomer B from N-methylacetamide-Water """
TAGL['%s-%s-monoA-unCP' % (dbse, '16' )] = """Monomer A from N-methylacetamide-Water """
TAGL['%s-%s-monoB-unCP' % (dbse, '16' )] = """Monomer B from N-methylacetamide-Water """
TAGL['%s-%s' % (dbse, '17' )] = """Uracil Dimer, HB """
TAGL['%s-%s-dimer' % (dbse, '17' )] = """Dimer from Uracil Dimer, HB """
TAGL['%s-%s-monoA-CP' % (dbse, '17' )] = """Monomer A from Uracil Dimer, HB """
TAGL['%s-%s-monoB-CP' % (dbse, '17' )] = """Monomer B from Uracil Dimer, HB """
TAGL['%s-%s-monoA-unCP' % (dbse, '17' )] = """Monomer A from Uracil Dimer, HB """
TAGL['%s-%s-monoB-unCP' % (dbse, '17' )] = """Monomer B from Uracil Dimer, HB """
TAGL['%s-%s' % (dbse, '18' )] = """Water-Pyridine """
TAGL['%s-%s-dimer' % (dbse, '18' )] = """Dimer from Water-Pyridine """
TAGL['%s-%s-monoA-CP' % (dbse, '18' )] = """Monomer A from Water-Pyridine """
TAGL['%s-%s-monoB-CP' % (dbse, '18' )] = """Monomer B from Water-Pyridine """
TAGL['%s-%s-monoA-unCP' % (dbse, '18' )] = """Monomer A from Water-Pyridine """
TAGL['%s-%s-monoB-unCP' % (dbse, '18' )] = """Monomer B from Water-Pyridine """
TAGL['%s-%s' % (dbse, '19' )] = """Methanol-Pyridine """
TAGL['%s-%s-dimer' % (dbse, '19' )] = """Dimer from Methanol-Pyridine """
TAGL['%s-%s-monoA-CP' % (dbse, '19' )] = """Monomer A from Methanol-Pyridine """
TAGL['%s-%s-monoB-CP' % (dbse, '19' )] = """Monomer B from Methanol-Pyridine """
TAGL['%s-%s-monoA-unCP' % (dbse, '19' )] = """Monomer A from Methanol-Pyridine """
TAGL['%s-%s-monoB-unCP' % (dbse, '19' )] = """Monomer B from Methanol-Pyridine """
TAGL['%s-%s' % (dbse, '20' )] = """Acetic Acid Dimer """
TAGL['%s-%s-dimer' % (dbse, '20' )] = """Dimer from Acetic Acid Dimer """
TAGL['%s-%s-monoA-CP' % (dbse, '20' )] = """Monomer A from Acetic Acid Dimer """
TAGL['%s-%s-monoB-CP' % (dbse, '20' )] = """Monomer B from Acetic Acid Dimer """
TAGL['%s-%s-monoA-unCP' % (dbse, '20' )] = """Monomer A from Acetic Acid Dimer """
TAGL['%s-%s-monoB-unCP' % (dbse, '20' )] = """Monomer B from Acetic Acid Dimer """
TAGL['%s-%s' % (dbse, '21' )] = """Acetamide Dimer """
TAGL['%s-%s-dimer' % (dbse, '21' )] = """Dimer from Acetamide Dimer """
TAGL['%s-%s-monoA-CP' % (dbse, '21' )] = """Monomer A from Acetamide Dimer """
TAGL['%s-%s-monoB-CP' % (dbse, '21' )] = """Monomer B from Acetamide Dimer """
TAGL['%s-%s-monoA-unCP' % (dbse, '21' )] = """Monomer A from Acetamide Dimer """
TAGL['%s-%s-monoB-unCP' % (dbse, '21' )] = """Monomer B from Acetamide Dimer """
TAGL['%s-%s' % (dbse, '22' )] = """Acetic Acid-Uracil """
TAGL['%s-%s-dimer' % (dbse, '22' )] = """Dimer from Acetic Acid-Uracil """
TAGL['%s-%s-monoA-CP' % (dbse, '22' )] = """Monomer A from Acetic Acid-Uracil """
TAGL['%s-%s-monoB-CP' % (dbse, '22' )] = """Monomer B from Acetic Acid-Uracil """
TAGL['%s-%s-monoA-unCP' % (dbse, '22' )] = """Monomer A from Acetic Acid-Uracil """
TAGL['%s-%s-monoB-unCP' % (dbse, '22' )] = """Monomer B from Acetic Acid-Uracil """
TAGL['%s-%s' % (dbse, '23' )] = """Acetamide-Uracil """
TAGL['%s-%s-dimer' % (dbse, '23' )] = """Dimer from Acetamide-Uracil """
TAGL['%s-%s-monoA-CP' % (dbse, '23' )] = """Monomer A from Acetamide-Uracil """
TAGL['%s-%s-monoB-CP' % (dbse, '23' )] = """Monomer B from Acetamide-Uracil """
TAGL['%s-%s-monoA-unCP' % (dbse, '23' )] = """Monomer A from Acetamide-Uracil """
TAGL['%s-%s-monoB-unCP' % (dbse, '23' )] = """Monomer B from Acetamide-Uracil """
TAGL['%s-%s' % (dbse, '24' )] = """Benzene Dimer, pi-pi """
TAGL['%s-%s-dimer' % (dbse, '24' )] = """Dimer from Benzene Dimer, pi-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '24' )] = """Monomer A from Benzene Dimer, pi-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '24' )] = """Monomer B from Benzene Dimer, pi-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '24' )] = """Monomer A from Benzene Dimer, pi-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '24' )] = """Monomer B from Benzene Dimer, pi-pi """
TAGL['%s-%s' % (dbse, '25' )] = """Pyridine Dimer, pi-pi """
TAGL['%s-%s-dimer' % (dbse, '25' )] = """Dimer from Pyridine Dimer, pi-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '25' )] = """Monomer A from Pyridine Dimer, pi-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '25' )] = """Monomer B from Pyridine Dimer, pi-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '25' )] = """Monomer A from Pyridine Dimer, pi-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '25' )] = """Monomer B from Pyridine Dimer, pi-pi """
TAGL['%s-%s' % (dbse, '26' )] = """Uracil Dimer, pi-pi """
TAGL['%s-%s-dimer' % (dbse, '26' )] = """Dimer from Uracil Dimer, pi-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '26' )] = """Monomer A from Uracil Dimer, pi-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '26' )] = """Monomer B from Uracil Dimer, pi-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '26' )] = """Monomer A from Uracil Dimer, pi-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '26' )] = """Monomer B from Uracil Dimer, pi-pi """
TAGL['%s-%s' % (dbse, '27' )] = """Benzene-Pyridine, pi-pi """
TAGL['%s-%s-dimer' % (dbse, '27' )] = """Dimer from Benzene-Pyridine, pi-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '27' )] = """Monomer A from Benzene-Pyridine, pi-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '27' )] = """Monomer B from Benzene-Pyridine, pi-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '27' )] = """Monomer A from Benzene-Pyridine, pi-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '27' )] = """Monomer B from Benzene-Pyridine, pi-pi """
TAGL['%s-%s' % (dbse, '28' )] = """Benzene-Uracil, pi-pi """
TAGL['%s-%s-dimer' % (dbse, '28' )] = """Dimer from Benzene-Uracil, pi-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '28' )] = """Monomer A from Benzene-Uracil, pi-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '28' )] = """Monomer B from Benzene-Uracil, pi-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '28' )] = """Monomer A from Benzene-Uracil, pi-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '28' )] = """Monomer B from Benzene-Uracil, pi-pi """
TAGL['%s-%s' % (dbse, '29' )] = """Pyridine-Uracil, pi-pi """
TAGL['%s-%s-dimer' % (dbse, '29' )] = """Dimer from Pyridine-Uracil, pi-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '29' )] = """Monomer A from Pyridine-Uracil, pi-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '29' )] = """Monomer B from Pyridine-Uracil, pi-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '29' )] = """Monomer A from Pyridine-Uracil, pi-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '29' )] = """Monomer B from Pyridine-Uracil, pi-pi """
TAGL['%s-%s' % (dbse, '30' )] = """Benzene-Ethene """
TAGL['%s-%s-dimer' % (dbse, '30' )] = """Dimer from Benzene-Ethene """
TAGL['%s-%s-monoA-CP' % (dbse, '30' )] = """Monomer A from Benzene-Ethene """
TAGL['%s-%s-monoB-CP' % (dbse, '30' )] = """Monomer B from Benzene-Ethene """
TAGL['%s-%s-monoA-unCP' % (dbse, '30' )] = """Monomer A from Benzene-Ethene """
TAGL['%s-%s-monoB-unCP' % (dbse, '30' )] = """Monomer B from Benzene-Ethene """
TAGL['%s-%s' % (dbse, '31' )] = """Uracil-Ethene """
TAGL['%s-%s-dimer' % (dbse, '31' )] = """Dimer from Uracil-Ethene """
TAGL['%s-%s-monoA-CP' % (dbse, '31' )] = """Monomer A from Uracil-Ethene """
TAGL['%s-%s-monoB-CP' % (dbse, '31' )] = """Monomer B from Uracil-Ethene """
TAGL['%s-%s-monoA-unCP' % (dbse, '31' )] = """Monomer A from Uracil-Ethene """
TAGL['%s-%s-monoB-unCP' % (dbse, '31' )] = """Monomer B from Uracil-Ethene """
TAGL['%s-%s' % (dbse, '32' )] = """Uracil-Ethyne """
TAGL['%s-%s-dimer' % (dbse, '32' )] = """Dimer from Uracil-Ethyne """
TAGL['%s-%s-monoA-CP' % (dbse, '32' )] = """Monomer A from Uracil-Ethyne """
TAGL['%s-%s-monoB-CP' % (dbse, '32' )] = """Monomer B from Uracil-Ethyne """
TAGL['%s-%s-monoA-unCP' % (dbse, '32' )] = """Monomer A from Uracil-Ethyne """
TAGL['%s-%s-monoB-unCP' % (dbse, '32' )] = """Monomer B from Uracil-Ethyne """
TAGL['%s-%s' % (dbse, '33' )] = """Pyridine-Ethene """
TAGL['%s-%s-dimer' % (dbse, '33' )] = """Dimer from Pyridine-Ethene """
TAGL['%s-%s-monoA-CP' % (dbse, '33' )] = """Monomer A from Pyridine-Ethene """
TAGL['%s-%s-monoB-CP' % (dbse, '33' )] = """Monomer B from Pyridine-Ethene """
TAGL['%s-%s-monoA-unCP' % (dbse, '33' )] = """Monomer A from Pyridine-Ethene """
TAGL['%s-%s-monoB-unCP' % (dbse, '33' )] = """Monomer B from Pyridine-Ethene """
TAGL['%s-%s' % (dbse, '34' )] = """Pentane Dimer """
TAGL['%s-%s-dimer' % (dbse, '34' )] = """Dimer from Pentane Dimer """
TAGL['%s-%s-monoA-CP' % (dbse, '34' )] = """Monomer A from Pentane Dimer """
TAGL['%s-%s-monoB-CP' % (dbse, '34' )] = """Monomer B from Pentane Dimer """
TAGL['%s-%s-monoA-unCP' % (dbse, '34' )] = """Monomer A from Pentane Dimer """
TAGL['%s-%s-monoB-unCP' % (dbse, '34' )] = """Monomer B from Pentane Dimer """
TAGL['%s-%s' % (dbse, '35' )] = """Neopentane-Pentane """
TAGL['%s-%s-dimer' % (dbse, '35' )] = """Dimer from Neopentane-Pentane """
TAGL['%s-%s-monoA-CP' % (dbse, '35' )] = """Monomer A from Neopentane-Pentane """
TAGL['%s-%s-monoB-CP' % (dbse, '35' )] = """Monomer B from Neopentane-Pentane """
TAGL['%s-%s-monoA-unCP' % (dbse, '35' )] = """Monomer A from Neopentane-Pentane """
TAGL['%s-%s-monoB-unCP' % (dbse, '35' )] = """Monomer B from Neopentane-Pentane """
TAGL['%s-%s' % (dbse, '36' )] = """Neopentane Dimer """
TAGL['%s-%s-dimer' % (dbse, '36' )] = """Dimer from Neopentane Dimer """
TAGL['%s-%s-monoA-CP' % (dbse, '36' )] = """Monomer A from Neopentane Dimer """
TAGL['%s-%s-monoB-CP' % (dbse, '36' )] = """Monomer B from Neopentane Dimer """
TAGL['%s-%s-monoA-unCP' % (dbse, '36' )] = """Monomer A from Neopentane Dimer """
TAGL['%s-%s-monoB-unCP' % (dbse, '36' )] = """Monomer B from Neopentane Dimer """
TAGL['%s-%s' % (dbse, '37' )] = """Cyclopentane-Neopentane """
TAGL['%s-%s-dimer' % (dbse, '37' )] = """Dimer from Cyclopentane-Neopentane """
TAGL['%s-%s-monoA-CP' % (dbse, '37' )] = """Monomer A from Cyclopentane-Neopentane """
TAGL['%s-%s-monoB-CP' % (dbse, '37' )] = """Monomer B from Cyclopentane-Neopentane """
TAGL['%s-%s-monoA-unCP' % (dbse, '37' )] = """Monomer A from Cyclopentane-Neopentane """
TAGL['%s-%s-monoB-unCP' % (dbse, '37' )] = """Monomer B from Cyclopentane-Neopentane """
TAGL['%s-%s' % (dbse, '38' )] = """Cyclopentane Dimer """
TAGL['%s-%s-dimer' % (dbse, '38' )] = """Dimer from Cyclopentane Dimer """
TAGL['%s-%s-monoA-CP' % (dbse, '38' )] = """Monomer A from Cyclopentane Dimer """
TAGL['%s-%s-monoB-CP' % (dbse, '38' )] = """Monomer B from Cyclopentane Dimer """
TAGL['%s-%s-monoA-unCP' % (dbse, '38' )] = """Monomer A from Cyclopentane Dimer """
TAGL['%s-%s-monoB-unCP' % (dbse, '38' )] = """Monomer B from Cyclopentane Dimer """
TAGL['%s-%s' % (dbse, '39' )] = """Benzene-Cyclopentane """
TAGL['%s-%s-dimer' % (dbse, '39' )] = """Dimer from Benzene-Cyclopentane """
TAGL['%s-%s-monoA-CP' % (dbse, '39' )] = """Monomer A from Benzene-Cyclopentane """
TAGL['%s-%s-monoB-CP' % (dbse, '39' )] = """Monomer B from Benzene-Cyclopentane """
TAGL['%s-%s-monoA-unCP' % (dbse, '39' )] = """Monomer A from Benzene-Cyclopentane """
TAGL['%s-%s-monoB-unCP' % (dbse, '39' )] = """Monomer B from Benzene-Cyclopentane """
TAGL['%s-%s' % (dbse, '40' )] = """Benzene-Neopentane """
TAGL['%s-%s-dimer' % (dbse, '40' )] = """Dimer from Benzene-Neopentane """
TAGL['%s-%s-monoA-CP' % (dbse, '40' )] = """Monomer A from Benzene-Neopentane """
TAGL['%s-%s-monoB-CP' % (dbse, '40' )] = """Monomer B from Benzene-Neopentane """
TAGL['%s-%s-monoA-unCP' % (dbse, '40' )] = """Monomer A from Benzene-Neopentane """
TAGL['%s-%s-monoB-unCP' % (dbse, '40' )] = """Monomer B from Benzene-Neopentane """
TAGL['%s-%s' % (dbse, '41' )] = """Uracil-Pentane """
TAGL['%s-%s-dimer' % (dbse, '41' )] = """Dimer from Uracil-Pentane """
TAGL['%s-%s-monoA-CP' % (dbse, '41' )] = """Monomer A from Uracil-Pentane """
TAGL['%s-%s-monoB-CP' % (dbse, '41' )] = """Monomer B from Uracil-Pentane """
TAGL['%s-%s-monoA-unCP' % (dbse, '41' )] = """Monomer A from Uracil-Pentane """
TAGL['%s-%s-monoB-unCP' % (dbse, '41' )] = """Monomer B from Uracil-Pentane """
TAGL['%s-%s' % (dbse, '42' )] = """Uracil-Cyclopentane """
TAGL['%s-%s-dimer' % (dbse, '42' )] = """Dimer from Uracil-Cyclopentane """
TAGL['%s-%s-monoA-CP' % (dbse, '42' )] = """Monomer A from Uracil-Cyclopentane """
TAGL['%s-%s-monoB-CP' % (dbse, '42' )] = """Monomer B from Uracil-Cyclopentane """
TAGL['%s-%s-monoA-unCP' % (dbse, '42' )] = """Monomer A from Uracil-Cyclopentane """
TAGL['%s-%s-monoB-unCP' % (dbse, '42' )] = """Monomer B from Uracil-Cyclopentane """
TAGL['%s-%s' % (dbse, '43' )] = """Uracil-Neopentane """
TAGL['%s-%s-dimer' % (dbse, '43' )] = """Dimer from Uracil-Neopentane """
TAGL['%s-%s-monoA-CP' % (dbse, '43' )] = """Monomer A from Uracil-Neopentane """
TAGL['%s-%s-monoB-CP' % (dbse, '43' )] = """Monomer B from Uracil-Neopentane """
TAGL['%s-%s-monoA-unCP' % (dbse, '43' )] = """Monomer A from Uracil-Neopentane """
TAGL['%s-%s-monoB-unCP' % (dbse, '43' )] = """Monomer B from Uracil-Neopentane """
TAGL['%s-%s' % (dbse, '44' )] = """Ethene-Pentane """
TAGL['%s-%s-dimer' % (dbse, '44' )] = """Dimer from Ethene-Pentane """
TAGL['%s-%s-monoA-CP' % (dbse, '44' )] = """Monomer A from Ethene-Pentane """
TAGL['%s-%s-monoB-CP' % (dbse, '44' )] = """Monomer B from Ethene-Pentane """
TAGL['%s-%s-monoA-unCP' % (dbse, '44' )] = """Monomer A from Ethene-Pentane """
TAGL['%s-%s-monoB-unCP' % (dbse, '44' )] = """Monomer B from Ethene-Pentane """
TAGL['%s-%s' % (dbse, '45' )] = """Ethyne-Pentane """
TAGL['%s-%s-dimer' % (dbse, '45' )] = """Dimer from Ethyne-Pentane """
TAGL['%s-%s-monoA-CP' % (dbse, '45' )] = """Monomer A from Ethyne-Pentane """
TAGL['%s-%s-monoB-CP' % (dbse, '45' )] = """Monomer B from Ethyne-Pentane """
TAGL['%s-%s-monoA-unCP' % (dbse, '45' )] = """Monomer A from Ethyne-Pentane """
TAGL['%s-%s-monoB-unCP' % (dbse, '45' )] = """Monomer B from Ethyne-Pentane """
TAGL['%s-%s' % (dbse, '46' )] = """N-methylacetamide-Pentane """
TAGL['%s-%s-dimer' % (dbse, '46' )] = """Dimer from N-methylacetamide-Pentane """
TAGL['%s-%s-monoA-CP' % (dbse, '46' )] = """Monomer A from N-methylacetamide-Pentane """
TAGL['%s-%s-monoB-CP' % (dbse, '46' )] = """Monomer B from N-methylacetamide-Pentane """
TAGL['%s-%s-monoA-unCP' % (dbse, '46' )] = """Monomer A from N-methylacetamide-Pentane """
TAGL['%s-%s-monoB-unCP' % (dbse, '46' )] = """Monomer B from N-methylacetamide-Pentane """
TAGL['%s-%s' % (dbse, '47' )] = """Benzene Dimer, CH-pi """
TAGL['%s-%s-dimer' % (dbse, '47' )] = """Dimer from Benzene Dimer, CH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '47' )] = """Monomer A from Benzene Dimer, CH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '47' )] = """Monomer B from Benzene Dimer, CH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '47' )] = """Monomer A from Benzene Dimer, CH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '47' )] = """Monomer B from Benzene Dimer, CH-pi """
TAGL['%s-%s' % (dbse, '48' )] = """Pyridine Dimer, CH-pi """
TAGL['%s-%s-dimer' % (dbse, '48' )] = """Dimer from Pyridine Dimer, CH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '48' )] = """Monomer A from Pyridine Dimer, CH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '48' )] = """Monomer B from Pyridine Dimer, CH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '48' )] = """Monomer A from Pyridine Dimer, CH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '48' )] = """Monomer B from Pyridine Dimer, CH-pi """
TAGL['%s-%s' % (dbse, '49' )] = """Benzene-Pyridine, CH-pi """
TAGL['%s-%s-dimer' % (dbse, '49' )] = """Dimer from Benzene-Pyridine, CH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '49' )] = """Monomer A from Benzene-Pyridine, CH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '49' )] = """Monomer B from Benzene-Pyridine, CH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '49' )] = """Monomer A from Benzene-Pyridine, CH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '49' )] = """Monomer B from Benzene-Pyridine, CH-pi """
TAGL['%s-%s' % (dbse, '50' )] = """Benzene-Ethyne, CH-pi """
TAGL['%s-%s-dimer' % (dbse, '50' )] = """Dimer from Benzene-Ethyne, CH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '50' )] = """Monomer A from Benzene-Ethyne, CH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '50' )] = """Monomer B from Benzene-Ethyne, CH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '50' )] = """Monomer A from Benzene-Ethyne, CH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '50' )] = """Monomer B from Benzene-Ethyne, CH-pi """
TAGL['%s-%s' % (dbse, '51' )] = """Ethyne Dimer, CH-pi """
TAGL['%s-%s-dimer' % (dbse, '51' )] = """Dimer from Ethyne Dimer, CH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '51' )] = """Monomer A from Ethyne Dimer, CH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '51' )] = """Monomer B from Ethyne Dimer, CH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '51' )] = """Monomer A from Ethyne Dimer, CH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '51' )] = """Monomer B from Ethyne Dimer, CH-pi """
TAGL['%s-%s' % (dbse, '52' )] = """Benzene-Acetic Acid, OH-pi """
TAGL['%s-%s-dimer' % (dbse, '52' )] = """Dimer from Benzene-Acetic Acid, OH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '52' )] = """Monomer A from Benzene-Acetic Acid, OH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '52' )] = """Monomer B from Benzene-Acetic Acid, OH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '52' )] = """Monomer A from Benzene-Acetic Acid, OH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '52' )] = """Monomer B from Benzene-Acetic Acid, OH-pi """
TAGL['%s-%s' % (dbse, '53' )] = """Benzene-Acetamide, NH-pi """
TAGL['%s-%s-dimer' % (dbse, '53' )] = """Dimer from Benzene-Acetamide, NH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '53' )] = """Monomer A from Benzene-Acetamide, NH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '53' )] = """Monomer B from Benzene-Acetamide, NH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '53' )] = """Monomer A from Benzene-Acetamide, NH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '53' )] = """Monomer B from Benzene-Acetamide, NH-pi """
TAGL['%s-%s' % (dbse, '54' )] = """Benzene-Water, OH-pi """
TAGL['%s-%s-dimer' % (dbse, '54' )] = """Dimer from Benzene-Water, OH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '54' )] = """Monomer A from Benzene-Water, OH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '54' )] = """Monomer B from Benzene-Water, OH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '54' )] = """Monomer A from Benzene-Water, OH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '54' )] = """Monomer B from Benzene-Water, OH-pi """
TAGL['%s-%s' % (dbse, '55' )] = """Benzene-Methanol, OH-pi """
TAGL['%s-%s-dimer' % (dbse, '55' )] = """Dimer from Benzene-Methanol, OH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '55' )] = """Monomer A from Benzene-Methanol, OH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '55' )] = """Monomer B from Benzene-Methanol, OH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '55' )] = """Monomer A from Benzene-Methanol, OH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '55' )] = """Monomer B from Benzene-Methanol, OH-pi """
TAGL['%s-%s' % (dbse, '56' )] = """Benzene-Methylamine, NH-pi """
TAGL['%s-%s-dimer' % (dbse, '56' )] = """Dimer from Benzene-Methylamine, NH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '56' )] = """Monomer A from Benzene-Methylamine, NH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '56' )] = """Monomer B from Benzene-Methylamine, NH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '56' )] = """Monomer A from Benzene-Methylamine, NH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '56' )] = """Monomer B from Benzene-Methylamine, NH-pi """
TAGL['%s-%s' % (dbse, '57' )] = """Benzene-N-methylacetamide, NH-pi """
TAGL['%s-%s-dimer' % (dbse, '57' )] = """Dimer from Benzene-N-methylacetamide, NH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '57' )] = """Monomer A from Benzene-N-methylacetamide, NH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '57' )] = """Monomer B from Benzene-N-methylacetamide, NH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '57' )] = """Monomer A from Benzene-N-methylacetamide, NH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '57' )] = """Monomer B from Benzene-N-methylacetamide, NH-pi """
TAGL['%s-%s' % (dbse, '58' )] = """Pyridine Dimer, CH-N """
TAGL['%s-%s-dimer' % (dbse, '58' )] = """Dimer from Pyridine Dimer, CH-N """
TAGL['%s-%s-monoA-CP' % (dbse, '58' )] = """Monomer A from Pyridine Dimer, CH-N """
TAGL['%s-%s-monoB-CP' % (dbse, '58' )] = """Monomer B from Pyridine Dimer, CH-N """
TAGL['%s-%s-monoA-unCP' % (dbse, '58' )] = """Monomer A from Pyridine Dimer, CH-N """
TAGL['%s-%s-monoB-unCP' % (dbse, '58' )] = """Monomer B from Pyridine Dimer, CH-N """
TAGL['%s-%s' % (dbse, '59' )] = """Ethyne-Water, CH-O """
TAGL['%s-%s-dimer' % (dbse, '59' )] = """Dimer from Ethyne-Water, CH-O """
TAGL['%s-%s-monoA-CP' % (dbse, '59' )] = """Monomer A from Ethyne-Water, CH-O """
TAGL['%s-%s-monoB-CP' % (dbse, '59' )] = """Monomer B from Ethyne-Water, CH-O """
TAGL['%s-%s-monoA-unCP' % (dbse, '59' )] = """Monomer A from Ethyne-Water, CH-O """
TAGL['%s-%s-monoB-unCP' % (dbse, '59' )] = """Monomer B from Ethyne-Water, CH-O """
TAGL['%s-%s' % (dbse, '60' )] = """Ethyne-Acetic Acid, OH-pi """
TAGL['%s-%s-dimer' % (dbse, '60' )] = """Dimer from Ethyne-Acetic Acid, OH-pi """
TAGL['%s-%s-monoA-CP' % (dbse, '60' )] = """Monomer A from Ethyne-Acetic Acid, OH-pi """
TAGL['%s-%s-monoB-CP' % (dbse, '60' )] = """Monomer B from Ethyne-Acetic Acid, OH-pi """
TAGL['%s-%s-monoA-unCP' % (dbse, '60' )] = """Monomer A from Ethyne-Acetic Acid, OH-pi """
TAGL['%s-%s-monoB-unCP' % (dbse, '60' )] = """Monomer B from Ethyne-Acetic Acid, OH-pi """
TAGL['%s-%s' % (dbse, '61' )] = """Pentane-Acetic Acid """
TAGL['%s-%s-dimer' % (dbse, '61' )] = """Dimer from Pentane-Acetic Acid """
TAGL['%s-%s-monoA-CP' % (dbse, '61' )] = """Monomer A from Pentane-Acetic Acid """
TAGL['%s-%s-monoB-CP' % (dbse, '61' )] = """Monomer B from Pentane-Acetic Acid """
TAGL['%s-%s-monoA-unCP' % (dbse, '61' )] = """Monomer A from Pentane-Acetic Acid """
TAGL['%s-%s-monoB-unCP' % (dbse, '61' )] = """Monomer B from Pentane-Acetic Acid """
TAGL['%s-%s' % (dbse, '62' )] = """Pentane-Acetamide """
TAGL['%s-%s-dimer' % (dbse, '62' )] = """Dimer from Pentane-Acetamide """
TAGL['%s-%s-monoA-CP' % (dbse, '62' )] = """Monomer A from Pentane-Acetamide """
TAGL['%s-%s-monoB-CP' % (dbse, '62' )] = """Monomer B from Pentane-Acetamide """
TAGL['%s-%s-monoA-unCP' % (dbse, '62' )] = """Monomer A from Pentane-Acetamide """
TAGL['%s-%s-monoB-unCP' % (dbse, '62' )] = """Monomer B from Pentane-Acetamide """
TAGL['%s-%s' % (dbse, '63' )] = """Benzene-Acetic Acid """
TAGL['%s-%s-dimer' % (dbse, '63' )] = """Dimer from Benzene-Acetic Acid """
TAGL['%s-%s-monoA-CP' % (dbse, '63' )] = """Monomer A from Benzene-Acetic Acid """
TAGL['%s-%s-monoB-CP' % (dbse, '63' )] = """Monomer B from Benzene-Acetic Acid """
TAGL['%s-%s-monoA-unCP' % (dbse, '63' )] = """Monomer A from Benzene-Acetic Acid """
TAGL['%s-%s-monoB-unCP' % (dbse, '63' )] = """Monomer B from Benzene-Acetic Acid """
TAGL['%s-%s' % (dbse, '64' )] = """N-methylacetamide-Ethene """
TAGL['%s-%s-dimer' % (dbse, '64' )] = """Dimer from N-methylacetamide-Ethene """
TAGL['%s-%s-monoA-CP' % (dbse, '64' )] = """Monomer A from N-methylacetamide-Ethene """
TAGL['%s-%s-monoB-CP' % (dbse, '64' )] = """Monomer B from N-methylacetamide-Ethene """
TAGL['%s-%s-monoA-unCP' % (dbse, '64' )] = """Monomer A from N-methylacetamide-Ethene """
TAGL['%s-%s-monoB-unCP' % (dbse, '64' )] = """Monomer B from N-methylacetamide-Ethene """
TAGL['%s-%s' % (dbse, '65' )] = """Pyridine-Ethyne """
TAGL['%s-%s-dimer' % (dbse, '65' )] = """Dimer from Pyridine-Ethyne """
TAGL['%s-%s-monoA-CP' % (dbse, '65' )] = """Monomer A from Pyridine-Ethyne """
TAGL['%s-%s-monoB-CP' % (dbse, '65' )] = """Monomer B from Pyridine-Ethyne """
TAGL['%s-%s-monoA-unCP' % (dbse, '65' )] = """Monomer A from Pyridine-Ethyne """
TAGL['%s-%s-monoB-unCP' % (dbse, '65' )] = """Monomer B from Pyridine-Ethyne """
TAGL['%s-%s' % (dbse, '66' )] = """Methylamine-Pyridine """
TAGL['%s-%s-dimer' % (dbse, '66' )] = """Dimer from Methylamine-Pyridine """
TAGL['%s-%s-monoA-CP' % (dbse, '66' )] = """Monomer A from Methylamine-Pyridine """
TAGL['%s-%s-monoB-CP' % (dbse, '66' )] = """Monomer B from Methylamine-Pyridine """
TAGL['%s-%s-monoA-unCP' % (dbse, '66' )] = """Monomer A from Methylamine-Pyridine """
TAGL['%s-%s-monoB-unCP' % (dbse, '66' )] = """Monomer B from Methylamine-Pyridine """
# <<< Geometry Specification Strings >>>
GEOS = {}
GEOS['%s-%s-dimer' % (dbse, '1')] = qcdb.Molecule("""
0 1
O -0.70219605 -0.05606026 0.00994226
H -1.02219322 0.84677578 -0.01148871
H 0.25752106 0.04212150 0.00521900
--
0 1
O 2.22087107 0.02671679 0.00062048
H 2.59749268 -0.41166327 0.76674486
H 2.59313538 -0.44949618 -0.74478203
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '2')] = qcdb.Molecule("""
0 1
O -0.52532979 -0.05097108 -0.31451686
H -0.94200663 0.74790163 0.01125282
H 0.40369652 0.05978598 -0.07356837
--
0 1
O 2.31663329 0.04550085 0.07185839
H 2.68461611 -0.52657655 0.74938672
C 2.78163836 -0.42612907 -1.19030072
H 2.35082127 0.22496462 -1.94341475
H 3.86760205 -0.37533621 -1.26461265
H 2.45329574 -1.44599856 -1.38938136
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '3')] = qcdb.Molecule("""
0 1
O -0.68746490 -0.11174433 -0.01962547
H -1.04612154 0.77593821 0.01270684
H 0.27404252 0.02585065 -0.00349726
--
0 1
N 2.23397617 0.10318260 0.00585368
H 2.52934060 -0.44945538 -0.78893718
H 2.54405666 -0.40753849 0.82271317
C 2.89331145 1.41154656 -0.03438796
H 2.58276902 1.99327152 0.83012746
H 3.98462074 1.37225159 -0.04334363
H 2.56659917 1.94746403 -0.92221177
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '4')] = qcdb.Molecule("""
0 1
O -0.39201845 -0.38471874 0.07607132
H -0.91146085 0.41381204 0.17764877
H 0.52490382 -0.06848469 0.09051136
--
0 1
C 2.19770521 -2.24540349 -0.23031325
H 2.84766805 -3.10651537 -0.36322864
H 1.51672924 -2.16793143 -1.07417853
H 1.58468831 -2.38419948 0.65669511
C 2.95243729 -0.94739061 -0.09771974
O 2.37572184 0.12790424 0.05886900
N 4.30307041 -1.04489330 -0.16233771
H 4.70402204 -1.95542728 -0.29185281
C 5.17131253 0.10707716 -0.05289463
H 4.53481840 0.97537761 0.08188998
H 5.83690203 0.01562196 0.80319825
H 5.76577825 0.23649765 -0.95515382
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '5')] = qcdb.Molecule("""
0 1
O -0.63613493 -0.02328241 0.28059932
H 0.30809737 -0.04707875 0.07646369
C -1.15206541 -1.31128778 0.01525955
H -2.20994502 -1.29626539 0.26395586
H -1.05661024 -1.59267086 -1.03619061
H -0.67483575 -2.08627276 0.62051145
--
0 1
O 2.21041928 -0.12212177 -0.01210270
H 2.67920859 0.49226275 -0.58176865
C 2.71925320 0.03489717 1.30961462
H 2.16568412 -0.65329926 1.93974550
H 3.77824931 -0.21554173 1.36633776
H 2.56681356 1.04559122 1.68750717
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '6')] = qcdb.Molecule("""
0 1
O -0.70692019 0.04583037 0.00638610
H 0.26562361 0.07171014 0.00133929
C -1.07667067 -1.31391581 0.00161428
H -2.16292358 -1.36319577 0.00586542
H -0.72340594 -1.84465168 -0.88774350
H -0.71607978 -1.85282083 0.88307978
--
0 1
N 2.20127244 -0.03642087 -0.00333839
H 2.57189199 0.47135563 0.78979400
H 2.57201528 0.42791769 -0.82259722
C 2.67902438 -1.42245432 0.03412282
H 2.28713954 -1.95647960 -0.82806891
H 3.76573553 -1.52918949 0.03715731
H 2.28689798 -1.90918449 0.92375496
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '7')] = qcdb.Molecule("""
0 1
O -0.20877739 -0.21687067 -1.03240597
H 0.71112593 -0.38689175 -0.77396240
C -1.02217337 -0.74117114 -0.00545419
H -2.05749119 -0.53870733 -0.26859725
H -0.90774336 -1.82182632 0.10853710
H -0.82463111 -0.27549472 0.96464547
--
0 1
C 1.97349049 1.90322403 0.43230118
H 2.47988412 2.86467311 0.39743082
H 1.56294637 1.75708815 1.43017782
H 1.14384269 1.89371075 -0.26920435
C 2.88912087 0.74828521 0.11638497
O 2.46492608 -0.37162558 -0.16869657
N 4.21525779 1.01000949 0.17558433
H 4.51327024 1.92043762 0.47327152
C 5.19766382 -0.03010182 -0.04715949
H 4.84110663 -0.68103914 -0.83933645
H 6.13803306 0.42342202 -0.34567319
H 5.35717393 -0.63462872 0.84491605
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '8')] = qcdb.Molecule("""
0 1
O -0.78656202 0.04516844 -0.00718912
H 0.17770677 0.01269590 -0.00683539
C -1.24799094 -1.29028354 0.00108362
H -2.33427744 -1.25889710 0.00022120
H -0.92596575 -1.84976810 -0.88044538
H -0.92702783 -1.83846288 0.89007652
--
0 1
O 2.12888314 -0.05133660 -0.00474093
H 2.56808728 0.33681560 -0.76461362
H 2.56676744 0.35126768 0.74834860
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '9')] = qcdb.Molecule("""
0 1
N -0.89345122 -0.04384432 -0.04299745
H 0.09694826 -0.25605945 -0.07106993
H -1.36843879 -0.93339065 0.03383773
C -1.17578248 0.75790769 1.14523719
H -2.24162660 0.97221601 1.19502464
H -0.88078955 0.30424674 2.09720910
H -0.66300572 1.71432940 1.06080916
--
0 1
O 2.28445953 -0.04747650 0.02782522
H 2.56648565 0.32247227 -0.81203886
C 2.67037338 0.86410776 1.04726138
H 2.34719033 0.43447509 1.99032792
H 3.75142862 1.00319123 1.08630135
H 2.19189882 1.83770561 0.93208484
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '10')] = qcdb.Molecule("""
0 1
N -0.63864138 0.47091637 0.04456848
H 0.18995436 -0.11393716 -0.00577361
H -1.30046894 0.08125680 -0.61366848
C -1.19865882 0.39139858 1.39194660
H -2.09273777 1.00924471 1.45316749
H -1.46274551 -0.61584367 1.72945219
H -0.48027554 0.79867491 2.10108731
--
0 1
N 2.39889347 -0.45552115 0.19704452
H 2.69516214 -0.18098342 -0.73094072
H 3.02244314 -1.20321147 0.47223938
C 2.55912345 0.67968944 1.11071982
H 2.28893315 0.36499366 2.11637293
H 3.56653376 1.10146600 1.14769156
H 1.86658307 1.46546492 0.81806258
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '11')] = qcdb.Molecule("""
0 1
N -0.56970824 0.81437245 0.10109775
H 0.13087774 0.56141065 -0.58761455
H -1.46125215 0.52691480 -0.28042996
C -0.30551437 0.06571030 1.32879173
H -1.05714948 0.31427017 2.07595940
H -0.28802353 -1.02229248 1.21484626
H 0.66045772 0.36850913 1.73024224
--
0 1
C 2.25689155 2.69009990 -0.14932730
H 2.38151002 3.10127663 -1.14837163
H 2.76346292 3.33109245 0.56845722
H 1.19047979 2.66357037 0.06909413
C 2.76888324 1.27230222 -0.14703327
O 2.30890335 0.40656580 -0.88620788
N 3.75536621 0.99926987 0.74529744
H 4.15512723 1.75420265 1.27065019
C 4.34381155 -0.32032067 0.82279701
H 3.55563493 -1.06165082 0.72977641
H 5.06507133 -0.49231605 0.02425262
H 4.83846506 -0.43618886 1.78273654
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '12')] = qcdb.Molecule("""
0 1
N -0.53346397 -0.27959351 0.10699576
H -0.62915138 -1.24842455 0.38284867
H -1.12260363 -0.16615944 -0.70776410
C -1.01690943 0.58848610 1.18737346
H -0.91275967 1.62555174 0.87952116
H -2.05473726 0.41508213 1.47850360
H -0.38502338 0.44880090 2.06061419
--
0 1
O 2.09326841 0.91731136 0.21209725
H 1.27575101 0.42103887 0.03894435
H 2.67516986 0.65881349 -0.50364884
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '13')] = qcdb.Molecule("""
0 1
C -0.84931672 -0.33949876 2.49171664
H 0.18434396 -0.01104732 2.41618542
H -0.88249791 -1.34205140 2.91270310
H -1.39080263 0.31687828 3.16842897
C -1.56403192 -0.35332311 1.15947545
O -2.74952638 -0.65153776 1.05676087
N -0.80165352 -0.02735461 0.08834167
H 0.16118756 0.24036035 0.21871364
C -1.38534986 -0.00235149 -1.23413683
H -1.89161720 -0.94280123 -1.44009631
H -2.11997230 0.79621180 -1.33087952
H -0.59464593 0.14957065 -1.96312772
--
0 1
O 2.13706570 0.25201737 0.45371880
H 2.85792051 0.87931700 0.54413361
C 2.65614986 -1.05334828 0.68760059
H 1.82357836 -1.74213597 0.58202402
H 3.42228862 -1.32234103 -0.03928018
H 3.06424691 -1.15479748 1.69323508
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '14')] = qcdb.Molecule("""
0 1
C -0.77857334 -0.46332064 2.49038768
H 0.22474462 -0.05095294 2.41348355
H -0.72247994 -1.48709180 2.85458464
H -1.35190757 0.11081693 3.21368365
C -1.52050259 -0.45662769 1.17232500
O -2.70083521 -0.78358573 1.08959682
N -0.79195361 -0.06964048 0.10058937
H 0.19411165 0.14570790 0.20292464
C -1.39779834 -0.05608245 -1.21131793
H -2.31492801 0.52889121 -1.19970991
H -0.69880422 0.38726130 -1.91536621
H -1.65298232 -1.06152895 -1.54543495
--
0 1
N 2.23828822 0.25457428 0.28251924
H 2.64195454 0.79449381 1.03771933
H 2.65629209 0.62195553 -0.56312668
C 2.61059106 -1.15660854 0.43627199
H 2.18430366 -1.72764112 -0.38510346
H 3.68598970 -1.34329798 0.46205539
H 2.17611849 -1.54101555 1.35610799
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '15')] = qcdb.Molecule("""
0 1
C -0.70150294 -0.29062770 2.40688440
H -1.18329596 0.39564777 3.09887422
H 0.34956157 -0.03032157 2.30783303
H -0.79405685 -1.29160545 2.82403929
C -1.44854625 -0.24487664 1.09181530
O -2.66045000 -0.42847909 1.03434577
N -0.67005656 0.00591656 0.00977691
H 0.32667532 0.12256396 0.14159284
C -1.22705457 0.08979374 -1.31996754
H -2.29202426 -0.10650119 -1.24087756
H -1.07780169 1.07994030 -1.74854354
H -0.77662849 -0.64799919 -1.98337273
--
0 1
C 2.04177491 -2.35169797 0.68639761
H 2.59999972 -3.26170120 0.48048961
H 1.11308306 -2.35822742 0.12207220
H 1.78255599 -2.32825127 1.74333861
C 2.80941086 -1.09728593 0.35016088
O 2.26422421 0.00415088 0.29318848
N 4.13616907 -1.26609970 0.13641291
H 4.51249037 -2.19334539 0.21317023
C 5.02340725 -0.15963372 -0.15253563
H 4.40921487 0.73117605 -0.23235934
H 5.75082180 -0.02016799 0.64486768
H 5.54839755 -0.31961545 -1.09167796
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '16')] = qcdb.Molecule("""
0 1
C -0.72430464 -0.70493582 2.28386786
H 0.33531828 -0.62994325 2.05318235
H -0.95169666 -1.71198961 2.62565146
H -0.96962784 -0.02207955 3.09376537
C -1.61493501 -0.38742925 1.10406897
O -2.83732387 -0.41502209 1.19413277
N -0.95342037 -0.07640442 -0.04081980
H 0.05380860 -0.07556651 -0.03664022
C -1.65812397 0.25009358 -1.25855306
H -2.72037197 0.17694444 -1.04665270
H -1.43030493 1.26296263 -1.58809384
H -1.40562611 -0.44433518 -2.05858358
--
0 1
O 2.10277707 -0.05840697 -0.15507669
H 2.66775436 -0.77136560 -0.46027609
H 2.68252869 0.70578659 -0.13117819
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '17')] = qcdb.Molecule("""
0 1
N -0.72999913 0.02276763 0.00091465
H 0.29842255 0.07400447 0.00162304
C -1.29682453 -1.24042682 0.00150234
O -0.59409886 -2.25351751 0.00263371
C -2.74362229 -1.26233170 0.00047938
H -3.24959045 -2.21183517 0.00083311
C -3.42201997 -0.09590921 -0.00092259
H -4.50089709 -0.04921603 -0.00174546
N -2.77483684 1.10540895 -0.00141807
H -3.28383807 1.97387739 -0.00248574
C -1.39147866 1.23701978 -0.00052538
O -0.83984371 2.31703528 -0.00100125
--
0 1
N 4.14382946 -1.08570382 0.00049928
H 4.59107325 -0.17913062 0.00088609
C 4.99987723 -2.20032161 -0.00100060
O 6.20932926 -2.04861719 -0.00174980
C 4.28565880 -3.46249515 -0.00150500
H 4.85224335 -4.37752590 -0.00264363
C 2.93548983 -3.46631302 -0.00054490
H 2.35852659 -4.37927779 -0.00086358
N 2.19749842 -2.31543218 0.00090551
H 1.17116216 -2.33687498 0.00158258
C 2.77026935 -1.07076714 0.00145616
O 2.11994847 -0.02954883 0.00269255
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '18')] = qcdb.Molecule("""
0 1
O -0.55283102 -0.10169749 -0.00049879
H -0.87175963 0.80179220 0.00014440
H 0.41265950 -0.00183225 -0.00025181
--
0 1
N 2.36402099 0.09662268 0.00014680
C 3.05992763 0.06265189 1.14489465
H 2.47525508 0.08626283 2.05576267
C 4.44895122 -0.00253054 1.19489071
H 4.95485760 -0.02738470 2.14921983
C 5.16011436 -0.03565634 -0.00002044
H 6.23995431 -0.08742989 -0.00010086
C 4.44880607 -0.00259720 -1.19482173
H 4.95460301 -0.02747022 -2.14922033
C 3.05977605 0.06259779 -1.14467547
H 2.47500717 0.08619845 -2.05546803
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '19')] = qcdb.Molecule("""
0 1
O -0.62765177 0.08746727 0.00147128
H 0.34360203 0.12230333 -0.00060045
C -0.97793123 -1.27855601 0.00123841
H -2.06339209 -1.34204332 0.00500898
H -0.61488369 -1.80637584 -0.88538395
H -0.60864033 -1.80823682 0.88417273
--
0 1
N 2.27233665 0.01643230 -0.00162684
C 2.96870504 -0.00800303 -1.14634644
H 2.38422645 0.01522051 -2.05732188
C 4.35834211 -0.05774589 -1.19503169
H 4.86569445 -0.07503793 -2.14881442
C 5.06871533 -0.08345851 0.00058133
H 6.14905134 -0.12122326 0.00143063
C 4.35646788 -0.05843740 1.19512119
H 4.86226662 -0.07626173 2.14960688
C 2.96691424 -0.00868772 1.14416710
H 2.38090845 0.01398671 2.05428579
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '20')] = qcdb.Molecule("""
0 1
C -1.06170920 1.29714057 0.29206000
O -0.35816112 2.27045861 0.53181267
O -0.58930352 0.09491776 0.00378881
H 0.40443566 0.12772262 0.01841184
C -2.55842780 1.34254982 0.29625732
H -2.89599798 2.34746400 0.51831634
H -2.93288928 1.02239045 -0.67299555
H -2.93721196 0.64491043 1.03955708
--
0 1
C 2.78934845 1.10841924 0.27118376
O 2.08573008 0.13510475 0.03139616
O 2.31692211 2.31085463 0.55896223
H 1.32313357 2.27795640 0.54456172
C 4.28606090 1.06251650 0.26921936
H 4.62364046 0.06119730 0.03169387
H 4.66755944 1.77286944 -0.46024953
H 4.65757721 1.36521101 1.24527472
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '21')] = qcdb.Molecule("""
0 1
C -1.30974974 1.18017617 -0.02517034
O -0.72530044 2.15514767 0.45271335
N -0.66562116 0.09505470 -0.49199449
H 0.35458266 0.05144817 -0.45930922
H -1.18362704 -0.67359969 -0.87075610
C -2.81671934 1.15599865 -0.11060597
H -3.22062895 1.26254146 0.89308239
H -3.20942754 0.24863402 -0.56190009
H -3.14315813 2.01659563 -0.68889311
--
0 1
C 2.77960183 1.06388568 0.13435724
O 2.19518007 0.08986525 -0.34537373
N 2.13551426 2.14862891 0.60220379
H 1.11540890 2.19306669 0.56790248
H 2.65353833 2.91659011 0.98232444
C 4.28660101 1.08817006 0.21958232
H 4.67847207 1.98781958 0.68676633
H 4.69015720 1.00062503 -0.78619798
H 4.61437977 0.21759516 0.78176266
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '22')] = qcdb.Molecule("""
0 1
C -1.11362611 1.32702009 0.27516705
O -0.46708264 2.34938778 0.46153746
O -0.57808939 0.13692049 0.04961747
H 0.41332036 0.20325661 0.05548711
C -2.61142469 1.28618957 0.27736131
H -3.00664872 2.27688545 0.46578983
H -2.96425623 0.91525868 -0.68200123
H -2.95311421 0.59179821 1.04124041
--
0 1
N 4.18869738 1.08795338 0.18288157
H 4.58190249 0.17256315 0.01116215
C 5.11022529 2.13606900 0.36433468
O 6.30737167 1.91777319 0.31145472
C 4.47115922 3.41553138 0.60494183
H 5.09069398 4.28245626 0.75641911
C 3.12407502 3.49552153 0.63432307
H 2.60123483 4.42396853 0.80962128
N 2.32034427 2.40483955 0.44391704
H 1.29629244 2.47478724 0.46770730
C 2.82027675 1.15461676 0.20974482
O 2.10824430 0.16511187 0.03627464
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '23')] = qcdb.Molecule("""
0 1
C -1.23272700 1.21163896 -0.14162406
O -0.57127667 2.24201573 0.02561679
N -0.67058051 0.00388878 -0.31428147
H 0.34384695 -0.09056011 -0.30832667
H -1.24421373 -0.80632370 -0.44668271
C -2.73824495 1.26675766 -0.15588657
H -3.07797534 1.64660511 0.80450159
H -3.20211503 0.30286549 -0.34621112
H -3.04998747 1.97549049 -0.91859737
--
0 1
N 4.19521289 1.11742864 -0.11954193
H 4.68524234 0.24147146 -0.23748040
C 4.99883890 2.26027358 0.03093977
O 6.21440093 2.16465126 0.01575499
C 4.22624673 3.47559007 0.19408371
H 4.74800972 4.40878293 0.31711883
C 2.87708602 3.41391454 0.18840695
H 2.25668197 4.29027492 0.30608385
N 2.19200391 2.24163303 0.03384119
H 1.15921343 2.23257196 0.03300387
C 2.82289388 1.03716353 -0.12841885
O 2.22570515 -0.02675243 -0.27022634
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '24')] = qcdb.Molecule("""
0 1
C 0.71264532 1.12099570 0.06054078
H 1.35784165 1.98639917 0.12773717
C 1.25823573 -0.15925190 0.12423352
H 2.32495428 -0.28709988 0.24674303
C 0.42688496 -1.27452666 0.04265043
H 0.85044465 -2.26843268 0.09474995
C -0.94957784 -1.11007406 -0.10031360
H -1.59445570 -1.97627370 -0.16371348
C -1.49552564 0.17105056 -0.16154602
H -2.56378279 0.29922115 -0.27370311
C -0.66382760 1.28664289 -0.08340143
H -1.08690070 2.28100020 -0.13288613
--
0 1
C 1.98776046 1.10975720 3.71031958
H 2.63260558 1.97594094 3.77407030
C 2.53371358 -0.17139390 3.77183931
H 3.60192047 -0.29954095 3.88458353
C 1.70206410 -1.28699400 3.69318889
H 2.12514581 -2.28134643 3.74284255
C 0.32566254 -1.12135897 3.54847214
H -0.31944006 -1.98676921 3.48083951
C -0.21989733 0.15887378 3.48450631
H -1.28652536 0.28670299 3.36132755
C 0.61137962 1.27415454 3.56657725
H 0.18785474 2.26805957 3.51420832
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '25')] = qcdb.Molecule("""
0 1
N 1.57248145 0.25454916 -0.25648131
C 0.96935990 -0.90316032 0.04452614
H 1.61363891 -1.77218120 0.10234520
C -0.39815811 -1.02881911 0.28096043
H -0.81842477 -1.99173710 0.53356364
C -1.19580525 0.10655779 0.19539732
H -2.26068964 0.04953865 0.37344280
C -0.58712829 1.31741239 -0.12010544
H -1.16181223 2.22950003 -0.20046257
C 0.78854733 1.33970567 -0.33224053
H 1.28843202 2.26879436 -0.57852690
--
0 1
N -0.53372327 -1.51586163 3.84414371
C -1.46620136 -0.55523217 3.91799487
H -2.46899061 -0.88618697 4.16018773
C -1.20419832 0.79583625 3.70861549
H -2.00275608 1.52034169 3.78688658
C 0.09522901 1.18507754 3.39834708
H 0.33721357 2.22407602 3.22247582
C 1.07478832 0.20217938 3.31498561
H 2.09708956 0.44892512 3.06654863
C 0.71230860 -1.12295838 3.54817861
H 1.45616936 -1.90851301 3.49173001
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '26')] = qcdb.Molecule("""
0 1
N 1.37690111 0.83974747 0.73462494
H 1.05181240 1.38622385 1.52335563
C 1.30898271 1.45752981 -0.52065500
O 0.92056136 2.61107777 -0.62597673
N 2.01142293 -1.21320830 -0.09807182
H 1.72728551 0.99084268 -2.61199556
C 2.02573687 -0.69717123 -1.36439740
H 2.29751698 -1.39106004 -2.14564531
C 1.71451235 0.59193780 -1.61248722
H 2.12945422 -2.20152091 0.05682913
C 1.64594503 -0.48520598 1.01871830
O 1.56111602 -0.97181638 2.12980905
--
0 1
N -1.35546089 -0.83604594 0.73462494
H -1.03037218 -1.38252232 1.52335563
C -1.28754249 -1.45382828 -0.52065500
O -0.89912114 -2.60737623 -0.62597673
N -1.98998271 1.21690983 -0.09807182
H -1.70584529 -0.98714115 -2.61199556
C -2.00429665 0.70087276 -1.36439740
H -2.27607676 1.39476157 -2.14564531
C -1.69307213 -0.58823627 -1.61248722
H -2.10801399 2.20522244 0.05682913
C -1.62450481 0.48890751 1.01871830
O -1.53967580 0.97551791 2.12980905
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '27')] = qcdb.Molecule("""
0 1
C 0.81874699 0.86417234 0.18828612
H 1.46611361 1.71666767 0.34472141
C 1.36899712 -0.39052394 -0.06669818
H 2.44303637 -0.51186194 -0.11057444
C 0.53437860 -1.48849320 -0.27188804
H 0.96084825 -2.46156422 -0.47550749
C -0.84911561 -1.33050735 -0.21989643
H -1.49706942 -2.18186028 -0.37955321
C -1.39948546 -0.07603020 0.04043417
H -2.47268667 0.04490778 0.09338206
C -0.56529230 1.02140336 0.24227921
H -0.99255667 1.99366131 0.44625817
--
0 1
N -2.39843199 0.16214088 3.52041137
C -1.78354606 1.31980869 3.80047556
H -2.43115011 2.17298014 3.96298765
C -0.40133116 1.46065642 3.89064637
H 0.03051760 2.42430654 4.12186267
C 0.39962023 0.34367712 3.67643246
H 1.47718940 0.41406140 3.73126697
C -0.22093167 -0.86497792 3.38277288
H 0.35484284 -1.76059980 3.19869795
C -1.61144595 -0.90301580 3.31732347
H -2.12029887 -1.83146918 3.08848079
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '28')] = qcdb.Molecule("""
0 1
C 0.82576911 1.23652484 -0.04025044
H 1.52101317 2.06312520 -0.08247145
C 1.30015992 -0.06294088 0.12725601
H 2.36365753 -0.24226113 0.20767420
C 0.40352312 -1.12855218 0.19824486
H 0.77375338 -2.13742677 0.32412109
C -0.96780949 -0.89519049 0.10313994
H -1.66520900 -1.71998342 0.16042745
C -1.44350838 0.40448328 -0.06244130
H -2.50751124 0.58550112 -0.12415016
C -0.54575549 1.46876875 -0.13624741
H -0.91422190 2.47742220 -0.26785516
--
0 1
N -0.27488064 0.67158742 3.21864568
H -0.64818803 1.57334885 2.95575271
C 1.11726604 0.59860052 3.35065902
O 1.80817636 1.59302421 3.20582496
C 1.59616616 -0.73547719 3.66876922
H 2.65321825 -0.88769313 3.80289036
C 0.71645693 -1.74985837 3.79498575
H 1.02238445 -2.75827898 4.03151011
N -0.62878896 -1.56482645 3.62489361
H -1.27753679 -2.32738539 3.72376278
C -1.20323727 -0.34002542 3.32547899
O -2.40102568 -0.18920215 3.18336680
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '29')] = qcdb.Molecule("""
0 1
N 1.21075533 0.02867578 0.32971111
C 0.61193497 -1.15844901 0.15345176
H 1.25147791 -2.02952340 0.21929295
C -0.75131399 -1.30864956 -0.08883407
H -1.17041577 -2.29686932 -0.21338320
C -1.54786767 -0.16994027 -0.15646691
H -2.61101275 -0.24595469 -0.33875574
C -0.94362237 1.07063612 0.01982310
H -1.51881431 1.98450028 -0.01164403
C 0.42771857 1.11610863 0.25734879
H 0.92469451 2.06805173 0.39754798
--
0 1
N -0.71316758 -0.28394932 3.29752332
H -1.60805660 -0.71581281 3.11291983
C -0.71291270 1.11386048 3.39053432
O -1.75279577 1.74206028 3.27568419
C 0.60658206 1.67294182 3.61809739
H 0.70789842 2.74016399 3.71396557
C 1.67645565 0.85424952 3.68961744
H 2.68033469 1.22291422 3.83804398
N 1.55839451 -0.50304375 3.57706278
H 2.37183050 -1.09523110 3.56889514
C 0.35794757 -1.15027617 3.35068108
O 0.26581032 -2.35569425 3.21710180
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '30')] = qcdb.Molecule("""
0 1
C 0.83551718 1.11516693 0.02140131
H 1.48432398 1.98060858 0.01953430
C 1.38327497 -0.16614721 0.02376531
H 2.45714902 -0.29520468 0.02277108
C 0.54755466 -1.28131632 0.02168563
H 0.97293610 -2.27580453 0.01977853
C -0.83552313 -1.11516159 0.02139907
H -1.48433419 -1.98060640 0.01953009
C -1.38328358 0.16615413 0.02375775
H -2.45715618 0.29520906 0.02275707
C -0.54756577 1.28132347 0.02168025
H -0.97294284 2.27580548 0.01976873
--
0 1
C 0.65578060 -0.11679048 3.53075174
H 1.04724138 -1.12390931 3.52628348
H 1.37085438 0.69327350 3.52625015
C -0.65577592 0.11679215 3.53076063
H -1.37084787 -0.69327237 3.52626454
H -1.04723903 1.12391105 3.52630243
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '31')] = qcdb.Molecule("""
0 1
N -0.05087365 -0.98008127 0.03396219
H -0.05322205 -1.99069374 0.04982167
C -1.30881316 -0.36187638 0.00402596
O -2.32722000 -1.03255492 -0.00582886
C -1.23681849 1.08804829 -0.01222440
H -2.15273897 1.65146044 -0.05477443
C -0.03519433 1.69783584 0.03370483
H 0.07036636 2.77247575 0.03188224
N 1.13452913 0.99028251 0.09184461
H 2.02372032 1.45677218 0.15569277
C 1.19318599 -0.39183287 0.11577512
O 2.23639797 -1.01118826 0.19418562
--
0 1
C 0.72600726 0.02505349 3.39819044
H 1.24312499 -0.84593440 3.02096384
H 1.33161826 0.81204754 3.82550477
C -0.60276924 0.12564394 3.34894351
H -1.21477213 -0.66183565 2.93204279
H -1.11459423 0.99671353 3.73294327
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '32')] = qcdb.Molecule("""
0 1
N -0.05545357 -0.94799090 0.01001028
H -0.05731609 -1.95771330 0.05505287
C -1.31395971 -0.33514498 -0.06458622
O -2.32889664 -1.00790087 -0.12310273
C -1.24835877 1.11605191 -0.06650860
H -2.16434937 1.67533298 -0.14710244
C -0.05308010 1.73142748 0.03419541
H 0.04811054 2.80642986 0.04341968
N 1.11592628 1.02759107 0.13516893
H 1.99665515 1.49727976 0.26162029
C 1.17534700 -0.35380470 0.17616616
O 2.21463146 -0.96646542 0.33517250
--
0 1
C 0.70785184 -0.17230221 3.27635136
H 1.70367011 -0.52628807 3.16213263
C -0.43675225 0.21415547 3.38254320
H -1.44163480 0.54285582 3.48290737
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '33')] = qcdb.Molecule("""
0 1
N 1.38138219 -0.00023348 0.13146374
C 0.67935079 -1.14023946 0.09207966
H 1.25871960 -2.05496223 0.12588361
C -0.70972232 -1.19311407 0.00666426
H -1.21408768 -2.14856163 -0.02530851
C -1.42161357 0.00013343 -0.04081690
H -2.50069615 0.00025757 -0.10916973
C -0.70940120 1.19317538 0.00652198
H -1.21351163 2.14874784 -0.02552831
C 0.67965167 1.13995623 0.09189303
H 1.25926073 2.05451090 0.12550248
--
0 1
C 0.01960458 0.66643934 3.48727228
H 0.93007858 1.22592506 3.32815744
H -0.88994292 1.22884357 3.64423278
C 0.01993726 -0.66624796 3.48740452
H 0.93067296 -1.22533044 3.32839408
H -0.88935083 -1.22907273 3.64449367
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '34')] = qcdb.Molecule("""
0 1
C -2.53330865 -0.29487907 0.71314876
H -2.56362682 -0.97708181 -0.13642264
H -2.56697835 -0.89587590 1.62173177
H -3.43442611 0.31595713 0.68410447
C -1.27188487 0.55765547 0.67435468
H -1.27102630 1.25656571 1.51431940
H -1.26663255 1.16789581 -0.23182653
C -0.00013504 -0.27841822 0.71960315
H -0.00015938 -0.88722952 1.62863709
H -0.00036543 -0.98071418 -0.11940439
C 1.27189476 0.55738219 0.67406108
H 1.27097175 1.25663331 1.51370541
H 1.26663649 1.16718250 -0.23238692
C 2.53340376 -0.29494176 0.71328015
H 2.56391919 -0.97777410 -0.13577836
H 3.43430956 0.31625432 0.68359945
H 2.56755821 -0.89520887 1.62232865
--
0 1
C 2.53355730 0.29502133 4.51309986
H 2.56814179 0.89482803 3.60377431
H 2.56406061 0.97822791 5.36184468
H 3.43423799 -0.31647598 4.54330880
C 1.27173110 -0.55686594 4.55240411
H 1.26628739 -1.16659365 5.45890107
H 1.27060059 -1.25621968 3.71282305
C -0.00004389 0.27923316 4.50678767
H -0.00019882 0.98154314 5.34577214
H 0.00003301 0.88800958 3.59771803
C -1.27180473 -0.55690882 4.55205921
H -1.26642249 -1.16701827 5.45830931
H -1.27069839 -1.25593171 3.71219555
C -2.53352396 0.29513749 4.51308150
H -2.56771726 0.89567116 3.60420474
H -3.43432593 -0.31616087 4.54259468
H -2.56406349 0.97772373 5.36234289
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '35')] = qcdb.Molecule("""
0 1
C -2.53038287 -0.41757533 0.68130643
H -2.55988603 -0.98278998 -0.25015619
H -2.55403625 -1.13386495 1.50265790
H -3.43621355 0.18414376 0.73677133
C -1.27615683 0.44363493 0.75002483
H -1.27808384 1.02521785 1.67508548
H -1.28033899 1.16855564 -0.06715806
C 0.00220470 -0.38071620 0.67899257
H 0.00782894 -1.11141304 1.49383122
H 0.00624866 -0.96052270 -0.24882046
C 1.26833347 0.46239635 0.74936913
H 1.26201986 1.04425029 1.67424645
H 1.26163488 1.18705711 -0.06803458
C 2.53496627 -0.38042469 0.68068636
H 2.57244024 -0.94571652 -0.25045186
H 3.43198117 0.23441492 0.73557772
H 2.56920771 -1.09581003 1.50245608
--
0 1
C -0.00052120 0.06397129 5.24130633
C 0.00055054 -0.07615981 6.76103928
H -0.88648549 0.38791623 7.19440870
H 0.00980204 -1.12694006 7.05404915
H 0.87921076 0.40350475 7.19468235
C -1.23997654 -0.61768074 4.66740782
H -1.26327576 -0.52872361 3.58057863
H -1.25206217 -1.67895713 4.92042102
H -2.15092026 -0.16538948 5.06249294
C 1.25208391 -0.59356951 4.66783599
H 1.27341069 -0.50528385 3.58086503
H 1.28521444 -1.65413035 4.92192831
H 2.15389614 -0.12292620 5.06225711
C -0.01476908 1.54376378 4.86668505
H 0.86299692 2.05435080 5.26564018
H -0.01529328 1.67021871 3.78303336
H -0.90287503 2.03709750 5.26447319
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '36')] = qcdb.Molecule("""
0 1
C 0.38252221 -0.07060697 0.76689582
C -1.04063947 0.39681125 1.06093593
H -1.77157460 -0.28150025 0.61833023
H -1.22471777 0.43573509 2.13551890
H -1.21406603 1.39372444 0.65309065
C 0.59084747 -1.46681814 1.34797791
H 1.60291380 -1.82295000 1.15010285
H 0.43896858 -1.46674598 2.42828668
H -0.10991906 -2.17868425 0.90931390
C 1.37826905 0.89843536 1.39914944
H 2.40439397 0.58544074 1.20073365
H 1.24378092 0.94597430 2.48070991
H 1.24837318 1.90502262 0.99895071
C 0.60196094 -0.11103419 -0.74309659
H 0.45921182 0.87703910 -1.18289819
H 1.61369399 -0.44345945 -0.97967210
H -0.09953078 -0.79754982 -1.21922069
--
0 1
C -0.37502842 0.06931363 5.96648833
C 1.04778403 -0.39965237 5.67308879
H 1.23222323 -0.43898152 4.59856833
H 1.77921818 0.27802046 6.11582437
H 1.22004770 -1.39665841 6.08120936
C -0.58142523 1.46587516 5.38565786
H -1.59338833 1.82286061 5.58250538
H 0.11949337 2.17694663 5.82537963
H -0.42831602 1.46607177 4.30551550
C -0.59532291 0.10948985 7.47634196
H -1.60653907 0.44376683 7.71241515
H 0.10718954 0.79443888 7.95318018
H -0.45475982 -0.87903049 7.91579370
C -1.37149114 -0.89846403 5.33334194
H -1.24256513 -1.90543941 5.73292091
H -2.39738024 -0.58469117 5.53172979
H -1.23678678 -0.94543842 4.25176527
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '37')] = qcdb.Molecule("""
0 1
C 0.79991408 -1.02205164 0.68773696
H 0.85355588 -1.12205101 -0.39801435
H 1.49140210 -1.74416936 1.11972040
C 1.11688700 0.42495279 1.09966205
H 1.83814230 0.89014504 0.43045256
H 1.55556959 0.43982464 2.09708356
C -0.24455916 1.16568959 1.10297714
H -0.25807760 2.00086313 0.40532333
H -0.44880450 1.57699582 2.09098447
C -1.29871418 0.10381191 0.73930899
H -1.47356078 0.10524338 -0.33800545
H -2.25673428 0.27804118 1.22715843
C -0.64687993 -1.22006836 1.13630660
H -1.12443918 -2.08762702 0.68299327
H -0.68601864 -1.34528332 2.22022006
--
0 1
C 0.04984615 0.09420760 5.61627735
C -0.04649805 -0.05787837 7.13191782
H 0.94604832 -0.07334458 7.58427505
H -0.60542282 0.77000613 7.57035274
H -0.55366275 -0.98654445 7.39726741
C 0.76389939 1.40111272 5.28065247
H 0.84541894 1.53461185 4.20097059
H 0.22042700 2.25580115 5.68615385
H 1.77150393 1.41176313 5.69888547
C -1.35516567 0.11403225 5.01895782
H -1.31823408 0.23122219 3.93510886
H -1.93746520 0.94145581 5.42730374
H -1.88506873 -0.81375459 5.24028712
C 0.83774596 -1.07927730 5.03893917
H 0.34252564 -2.02626804 5.25918232
H 0.93258913 -0.99209454 3.95580439
H 1.84246405 -1.11668194 5.46268763
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '38')] = qcdb.Molecule("""
0 1
C 0.95688019 -0.89184563 1.14195000
H 1.50456597 -1.27835762 0.28342019
H 1.42138447 -1.31477793 2.03102546
C 0.99094943 0.65850830 1.14550384
H 1.51059446 1.02309646 0.25994788
H 1.51625823 1.05981813 2.01053703
C -0.47945194 1.10231879 1.10387910
H -0.61626861 2.06487722 0.61356737
H -0.87474223 1.18907144 2.11806960
C -1.18210650 -0.05279656 0.39334575
H -0.94888216 -0.02683030 -0.67380459
H -2.26566452 -0.03356474 0.50127403
C -0.53065958 -1.27488954 1.03930959
H -0.69039061 -2.19702093 0.48299221
H -0.95084939 -1.41541197 2.03674782
--
0 1
C -1.13198517 -0.38391856 5.05596626
H -1.46511966 -0.14721994 4.04338190
H -1.93677357 -0.92701702 5.54895277
C 0.18162128 -1.17946347 5.00820507
H 0.23156623 -1.83720616 4.14207124
H 0.26190891 -1.81082110 5.89259036
C 1.31093651 -0.11675764 5.00880116
H 1.93220146 -0.17743649 4.11692754
H 1.96834600 -0.26664069 5.86420633
C 0.60076314 1.24491110 5.11666799
H 0.42089996 1.65340289 4.12066887
H 1.18114710 1.97931461 5.67264126
C -0.74128932 0.91043867 5.76647985
H -1.48095789 1.70295043 5.66159855
H -0.60124939 0.71879862 6.83302881
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '39')] = qcdb.Molecule("""
0 1
C 0.76554546 0.86824433 0.82099095
H 1.43747647 1.68000664 1.06510281
C 1.23765260 -0.44283807 0.79388795
H 2.27575877 -0.64853808 1.01771141
C 0.37223723 -1.48853667 0.47726862
H 0.73818789 -2.50608012 0.45705609
C -0.96493318 -1.22297162 0.18687834
H -1.63645949 -2.03456079 -0.05777362
C -1.43706509 0.08840558 0.21327714
H -2.47468432 0.29430216 -0.01146746
C -0.57190649 1.13402416 0.53081281
H -0.93769935 2.15171058 0.55107764
--
0 1
C -0.76345318 -0.72677383 4.05982770
H -0.86970702 -0.55182467 2.98752083
H -1.41509075 -1.55603772 4.33297836
C 0.70608801 -0.98383692 4.40395757
H 1.20131879 -1.62142197 3.67337330
H 0.76936719 -1.48405069 5.37142421
C 1.34622506 0.42155976 4.49491043
H 1.99649337 0.61423069 3.64305751
H 1.95909224 0.51072918 5.39063579
C 0.16717893 1.42073677 4.52178247
H 0.05002744 1.87970717 3.53949713
H 0.31277252 2.22224160 5.24418107
C -1.06659283 0.56364158 4.81743133
H -1.99758134 1.03937903 4.51151819
H -1.13201859 0.35432067 5.88796657
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '40')] = qcdb.Molecule("""
0 1
C 0.31195353 0.56102334 0.49669886
H 0.74213608 1.55336911 0.48156571
C 1.14218235 -0.55807461 0.53606185
H 2.21651131 -0.43425014 0.55235015
C 0.58780415 -1.83668705 0.55414435
H 1.23191239 -2.70484153 0.58522179
C -0.79665772 -1.99637562 0.53296300
H -1.22677442 -2.98844427 0.54863708
C -1.62689297 -0.87747365 0.49416828
H -2.70112211 -1.00134997 0.47981498
C -1.07266525 0.40120590 0.47597397
H -1.71697357 1.26940117 0.44591995
--
0 1
C 0.17046797 0.50613197 4.83469402
C 1.61671665 0.68491933 4.37973254
H 2.03257337 1.61819721 4.76315552
H 2.24011597 -0.13569629 4.73858640
H 1.67732578 0.70431062 3.29079832
C 0.11607660 0.47476083 6.35955934
H -0.90971343 0.34734041 6.70864711
H 0.71148250 -0.35092603 6.75211308
H 0.50437108 1.40264546 6.78246492
C -0.37891207 -0.80336000 4.27439800
H -1.41378567 -0.95363504 4.58706959
H 0.20754451 -1.65233376 4.63020927
H -0.35013224 -0.80381278 3.18408376
C -0.67090481 1.67070366 4.31848855
H -0.64936386 1.70673405 3.22848999
H -1.71069396 1.56693409 4.63297103
H -0.29525222 2.62139813 4.70059546
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '41')] = qcdb.Molecule("""
0 1
N -0.20890478 -0.96458262 0.53476104
H -0.22415099 -1.97310940 0.60508386
C -1.44634208 -0.34458112 0.30665858
O -2.46123675 -1.01079161 0.19789196
C -1.35778219 1.10318559 0.22814378
H -2.25657214 1.66773071 0.04984731
C -0.16300320 1.70989257 0.38112632
H -0.04629046 2.78244591 0.33334968
N 0.98545210 1.00082412 0.61120636
H 1.86755978 1.46692777 0.74478430
C 1.02702092 -0.37917011 0.71264723
O 2.04919670 -0.99739548 0.93725979
--
0 1
C 1.14141247 2.35703152 4.05707817
H 0.71056385 2.66808022 3.10429560
H 0.50717856 2.76246464 4.84532582
H 2.12429249 2.81747894 4.15019966
C 1.21442893 0.83816057 4.14659651
H 1.64481257 0.54859772 5.10788747
H 1.88901852 0.44700002 3.38147835
C -0.15035626 0.17999392 3.99177975
H -0.82160052 0.54886973 4.77339899
H -0.59782713 0.49025894 3.04187953
C -0.09406732 -1.34069263 4.05141525
H 0.32953817 -1.64312304 5.01205144
H 0.59745442 -1.70257157 3.28691282
C -1.46335024 -1.98256584 3.86764160
H -1.90172924 -1.70910816 2.90745609
H -1.40641145 -3.06933423 3.91169879
H -2.15131302 -1.65421986 4.64687465
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '42')] = qcdb.Molecule("""
0 1
N 0.19572959 -0.84468925 0.82384642
H 0.45039753 -1.79675294 1.04976794
C -1.17904919 -0.57368440 0.75948349
O -1.99364624 -1.45626526 0.96690066
C -1.47671471 0.81115567 0.43755952
H -2.50635592 1.11565059 0.36389469
C -0.46811280 1.68296245 0.23489084
H -0.63843522 2.72164296 -0.00616410
N 0.84562854 1.30599113 0.32683051
H 1.58969256 1.96887924 0.18595979
C 1.25426147 0.01946187 0.63624397
O 2.42230438 -0.30171639 0.73187948
--
0 1
C 1.05672314 -0.86351031 4.39874366
H 1.51057565 -0.95556655 3.41076111
H 1.60122564 -1.52749058 5.06794134
C 1.11103661 0.60244169 4.83167965
H 2.06932660 1.07534062 4.62095536
H 0.92292133 0.68407923 5.90490278
C -0.05631497 1.21525617 4.06090845
H 0.21798930 1.30403777 3.00743682
H -0.34072939 2.20639729 4.41254246
C -1.17325946 0.17768426 4.23193676
H -1.89879874 0.20129811 3.42056485
H -1.71734509 0.38238141 5.15418538
C -0.45022312 -1.18886357 4.33559365
H -0.69288766 -1.83301970 3.49223397
H -0.76532935 -1.71626599 5.23468007
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '43')] = qcdb.Molecule("""
0 1
N 0.62608128 -0.85091265 0.80591569
H 0.40918989 -1.81150056 1.03440142
C -0.43245619 -0.08733581 0.29466376
O -1.53077162 -0.58840313 0.12359257
C -0.06687462 1.29127521 0.01963739
H -0.80974352 1.95181039 -0.39283965
C 1.18354208 1.71793501 0.29053321
H 1.50185022 2.73387064 0.10983284
N 2.13412979 0.88660160 0.81908177
H 3.05533594 1.22390137 1.04342778
C 1.90278319 -0.44317844 1.12831175
O 2.74380631 -1.16392354 1.62858730
--
0 1
C -0.62370220 -0.02971796 4.73188916
C -1.94044838 0.71157084 4.94676206
H -2.64751979 0.09336465 5.50162440
H -1.78094882 1.63175538 5.51094708
H -2.39815816 0.97306786 3.99160840
C -0.00826558 -0.38315588 6.08316660
H 0.93489659 -0.91552919 5.95238477
H 0.18875537 0.51658585 6.66796874
H -0.67955960 -1.02089289 6.65990335
C 0.34142207 0.86375986 3.95610006
H 1.28999256 0.35116515 3.78574607
H 0.54671227 1.78189631 4.50952643
H -0.08097331 1.14224647 2.98863562
C -0.88501939 -1.30975236 3.94152426
H -1.34875779 -1.08791865 2.97889962
H 0.04755691 -1.84815128 3.76188758
H -1.55552720 -1.97156632 4.49170918
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '44')] = qcdb.Molecule("""
0 1
C 0.66640038 0.18381078 0.41973683
H 1.22888182 -0.32988301 1.18625971
H 1.22803556 0.69720813 -0.34760989
C -0.66597358 0.18297343 0.41961191
H -1.22792171 -0.33149890 1.18610334
H -1.22818427 0.69564575 -0.34774808
--
0 1
C -2.53275995 -0.39365922 4.14534248
H -2.56225339 -1.00668000 3.24415261
H -2.56889390 -1.06787984 5.00095950
H -3.43393131 0.21735721 4.16258843
C -1.27132347 0.45901620 4.18116042
H -1.27172933 1.07910977 5.08055437
H -1.26293512 1.14592451 3.33210001
C -0.00004920 -0.37854138 4.15421721
H -0.00020326 -1.06521408 5.00604923
H 0.00009186 -1.00611921 3.25757472
C 1.27117120 0.45904505 4.18162175
H 1.27144420 1.07885580 5.08110716
H 1.26297638 1.14611970 3.33271412
C 2.53262258 -0.39367946 4.14579757
H 2.56224605 -1.00653596 3.24448839
H 3.43380069 0.21725671 4.16337561
H 2.56854094 -1.06813554 5.00130328
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '45')] = qcdb.Molecule("""
0 1
C -0.60618936 0.05587406 0.58900491
H -1.66803667 0.05577624 0.58901162
C 0.60584873 0.05554087 0.58926624
H 1.66767817 0.05486328 0.58972794
--
0 1
C -2.53040391 -0.34745600 4.21851416
H -2.53877054 -1.00940954 3.35210357
H -2.58232224 -0.97372522 5.10910493
H -3.43281853 0.26144806 4.18575253
C -1.26987178 0.50714472 4.22958343
H -1.28652345 1.18014394 5.08999255
H -1.24460479 1.14136072 3.34078732
C 0.00004684 -0.33118629 4.27003876
H 0.00004957 -0.94897593 5.17310016
H 0.00011393 -1.01948544 3.42079757
C 1.26994540 0.50718978 4.22967030
H 1.28657322 1.18015690 5.09009161
H 1.24480048 1.14136210 3.34086911
C 2.53046789 -0.34744680 4.21872389
H 2.53884766 -1.00942955 3.35234481
H 3.43284666 0.26148455 4.18599753
H 2.58228512 -0.97366153 5.10935743
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '46')] = qcdb.Molecule("""
0 1
C 1.37219093 1.01247736 0.97082468
H 0.95217623 2.01404955 1.03311725
H 1.94742170 0.92651560 0.05071776
H 2.05170208 0.85182517 1.80295247
C 0.32673706 -0.07764727 0.98819876
O 0.61882128 -1.25248130 1.17128126
N -0.95002884 0.34488680 0.77391491
H -1.10467156 1.32202550 0.60611216
C -2.05985440 -0.57736895 0.68015349
H -1.66935602 -1.56679601 0.89718425
H -2.83459176 -0.33138032 1.40366139
H -2.49097050 -0.57892483 -0.31993926
--
0 1
C 2.66066552 0.46274539 4.85334645
H 2.77750480 1.21716129 4.07460163
H 2.57455515 0.98763172 5.80500251
H 3.57275696 -0.13149652 4.88015446
C 1.43239329 -0.40064212 4.59579490
H 1.33782394 -1.14609612 5.38884574
H 1.54881342 -0.95410645 3.66195110
C 0.14985545 0.41797183 4.53049355
H 0.03828513 0.99570671 5.45357719
H 0.22908959 1.15078674 3.72084090
C -1.09450084 -0.43236340 4.31361365
H -1.18530281 -1.14684989 5.13503088
H -0.96669384 -1.02130113 3.40339920
C -2.36133934 0.40792810 4.22349893
H -2.29442610 1.11497908 3.39572969
H -3.24668156 -0.20808939 4.06966602
H -2.51169538 0.98413919 5.13671852
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '47')] = qcdb.Molecule("""
0 1
C 0.72918867 1.11310122 0.32672825
H 1.30321590 2.01422234 0.15916027
C 1.37508737 -0.11936635 0.41277695
H 2.45051474 -0.17462400 0.31330720
C 0.63503981 -1.28055339 0.62938541
H 1.13633448 -2.23601747 0.70021716
C -0.75098563 -1.20965430 0.75789034
H -1.32452590 -2.11141283 0.92419891
C -1.39703443 0.02267081 0.67308963
H -2.47242537 0.07848826 0.77399799
C -0.65689731 1.18429622 0.45833859
H -1.15782845 2.14058713 0.39509608
--
0 1
C 0.15810619 0.15289032 4.08588285
H 0.28023260 0.37837378 3.03545641
C -0.93297537 -0.60200829 4.51321912
H -1.65347990 -0.95852255 3.78952470
C -1.09367536 -0.89613361 5.86616918
H -1.94078294 -1.48210218 6.19641672
C -0.16179279 -0.43508023 6.79466326
H -0.28568629 -0.66304639 7.84467076
C 0.92979230 0.32002182 6.36942298
H 1.65291139 0.67785500 7.08980563
C 1.08859620 0.61350684 5.01593166
H 1.93585412 1.19958163 4.68588434
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '48')] = qcdb.Molecule("""
0 1
N 1.32276272 -0.01037598 1.01918373
C 0.65128601 -1.14899203 0.79680119
H 1.20041842 -2.06552808 0.97367282
C -0.67268130 -1.19471172 0.36665693
H -1.15719362 -2.14732141 0.20646407
C -1.34719676 0.00313399 0.15214401
H -2.37535653 0.00840542 -0.18229302
C -0.66455797 1.19409062 0.37900199
H -1.14262633 2.15155765 0.22872051
C 0.65889576 1.13497854 0.80885987
H 1.21410272 2.04591045 0.99543831
--
0 1
N 0.45011507 0.00130104 6.78095972
C 1.32078309 -0.00431175 5.76154669
H 2.36863966 -0.00306323 6.03584948
C 0.94739735 -0.01137951 4.41971862
H 1.69485802 -0.01554353 3.63861897
C -0.40865120 -0.01279358 4.10730315
H -0.73837988 -0.01824905 3.07702170
C -1.32675447 -0.00707849 5.15247277
H -2.39120450 -0.00792788 4.96373698
C -0.85115066 -0.00016084 6.46143162
H -1.54333433 0.00442229 7.29462282
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '49')] = qcdb.Molecule("""
0 1
C 0.84507720 1.05791869 0.69945490
H 1.50640601 1.90322178 0.83338235
C 1.37550931 -0.21745534 0.51116093
H 2.44718367 -0.36147258 0.50285232
C 0.52406810 -1.30704432 0.33319233
H 0.93572726 -2.29602641 0.18492305
C -0.85771573 -1.12146341 0.34638409
H -1.51838119 -1.96645805 0.20836325
C -1.38804570 0.15363438 0.53761349
H -2.45971752 0.29741587 0.55003229
C -0.53661315 1.24342221 0.71273882
H -0.94892427 2.23280628 0.85736635
--
0 1
N 0.02311730 0.35202455 6.77454464
C 0.17780112 1.28998616 5.82966776
H 0.31957195 2.30251216 6.18756949
C 0.16359185 1.02269639 4.46316833
H 0.29383191 1.82372219 3.74928292
C -0.02074646 -0.28893329 4.03787790
H -0.03731291 -0.53205196 2.98452996
C -0.18259538 -1.27396762 5.00673698
H -0.32913840 -2.30917859 4.73196547
C -0.15339291 -0.90663452 6.34982649
H -0.27698904 -1.65414849 7.12392749
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '50')] = qcdb.Molecule("""
0 1
C 0.83661195 1.11485600 0.23100790
H 1.48545250 1.97968049 0.21470491
C 1.38418781 -0.16696533 0.26005688
H 2.45768419 -0.29628753 0.26605977
C 0.54747934 -1.28184652 0.28693051
H 0.97191784 -2.27597918 0.31387670
C -0.83666710 -1.11500365 0.28456279
H -1.48555353 -1.97956851 0.30969784
C -1.38416274 0.16685015 0.25560540
H -2.45764469 0.29645927 0.25854055
C -0.54749833 1.28174826 0.22897743
H -0.97214124 2.27600137 0.21116093
--
0 1
C 0.00585466 0.07515017 3.77945155
H 0.00284553 0.05759463 2.71537604
C 0.00951511 0.09473103 4.99182772
H 0.01262752 0.11190396 6.05302473
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '51')] = qcdb.Molecule("""
0 1
C -0.60172996 -0.02857012 0.38493492
H -1.66373543 -0.02852657 0.37901431
C 0.61010917 -0.02866364 0.38816379
H 1.67213544 -0.02879308 0.38796752
--
0 1
C -0.00735998 0.10033739 4.14281190
H -0.00396560 0.06660234 3.07951502
C -0.01129640 0.13862741 5.35427728
H -0.01456263 0.17200329 6.41518870
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '52')] = qcdb.Molecule("""
0 1
C 0.96408039 0.87509331 0.37801364
H 1.65982961 1.69993082 0.44604227
C 1.43105709 -0.41313344 0.11899152
H 2.48952453 -0.58720917 -0.01701261
C 0.53412766 -1.47763890 0.04241755
H 0.89696129 -2.47738839 -0.15201199
C -0.83032682 -1.25360409 0.22085611
H -1.52576001 -2.07962435 0.16411655
C -1.29758715 0.03441261 0.48024263
H -2.35439607 0.20801612 0.62856096
C -0.40044509 1.09977921 0.56160137
H -0.76045514 2.09376880 0.78475698
--
0 1
C -0.11985517 0.53438939 4.36008118
O -0.58804476 1.58383601 3.98082079
O 0.28335741 -0.44317387 3.52079591
H 0.11465259 -0.11726029 2.61939066
C 0.09009913 0.13740231 5.79148697
H -0.21986702 0.94673889 6.44147585
H -0.48598160 -0.75922167 6.00843808
H 1.13859655 -0.09872978 5.95650555
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '53')] = qcdb.Molecule("""
0 1
C 0.85556074 0.35853244 1.04975426
H 1.51382550 0.90267956 1.71276582
C 1.34289713 -0.67537866 0.25115740
H 2.39288384 -0.93334472 0.28196305
C 0.47780661 -1.37670110 -0.58781577
H 0.85608399 -2.17890753 -1.20682428
C -0.87482983 -1.04255615 -0.63045178
H -1.54540573 -1.58570014 -1.28241614
C -1.36239729 -0.00701391 0.16584645
H -2.41157102 0.25346723 0.13077885
C -0.49844404 0.69315695 1.00699199
H -0.86611090 1.49033989 1.63803696
--
0 1
C 0.08192937 0.49753072 4.80472861
O 0.32841872 1.54095697 4.21748933
N -0.22211788 -0.65747581 4.15356127
H -0.19691756 -0.66449114 3.14692466
H -0.37789436 -1.51296813 4.64926298
C 0.10477407 0.40263889 6.31314609
H 1.13648787 0.48685118 6.64821988
H -0.31712984 -0.52400410 6.69417176
H -0.44469059 1.24648520 6.71991660
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '54')] = qcdb.Molecule("""
0 1
C 0.78014717 -0.60991473 -1.20755689
H 0.89619160 -1.13763959 -2.14414463
C 0.47794275 0.75099363 -1.20789541
H 0.35696423 1.27816780 -2.14405407
C 0.32728928 1.43186787 -0.00000000
H 0.09146503 2.48713922 0.00000000
C 0.47794275 0.75099363 1.20789541
H 0.35696423 1.27816780 2.14405407
C 0.78014717 -0.60991473 1.20755689
H 0.89619160 -1.13763959 2.14414463
C 0.93164831 -1.28998134 0.00000000
H 1.16848573 -2.34521369 -0.00000000
--
0 1
O -2.74383121 -0.26926257 0.00000000
H -2.57902721 -1.21398410 0.00000000
H -1.85653027 0.10232776 0.00000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '55')] = qcdb.Molecule("""
0 1
C 0.75974918 1.03127506 0.37377239
H 1.43501626 1.87566427 0.37470462
C 1.26661779 -0.26736234 0.42127308
H 2.33491597 -0.42918019 0.45943234
C 0.39532054 -1.35599116 0.42490511
H 0.78866193 -2.36249259 0.46303549
C -0.98220564 -1.14665441 0.38127024
H -1.65765632 -1.99114019 0.38512100
C -1.48934612 0.15114979 0.33757234
H -2.55794704 0.31375049 0.30771900
C -0.61877516 1.24033121 0.33388373
H -1.01176161 2.24710690 0.30436922
--
0 1
O 0.04701895 0.30618537 3.68511328
H 0.13311917 0.35605847 2.72791973
C -0.84913165 -0.75142870 3.96816832
H -0.94485234 -0.80816328 5.04910445
H -1.84128123 -0.57973096 3.54437811
H -0.48267133 -1.71446977 3.60525680
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '56')] = qcdb.Molecule("""
0 1
C 0.69231523 1.08829204 0.32484124
H 1.28194880 1.99194678 0.25251578
C 1.31818722 -0.15687008 0.28689607
H 2.39314337 -0.21947636 0.18840681
C 0.55801841 -1.32195045 0.38139986
H 1.04391922 -2.28757380 0.35761542
C -0.82755236 -1.24142187 0.51168501
H -1.41670095 -2.14525152 0.58533927
C -1.45341138 0.00367145 0.54838107
H -2.52823255 0.06570272 0.64984254
C -0.69346094 1.16840108 0.45622907
H -1.17873534 2.13440989 0.48572685
--
0 1
N 0.27506479 -0.22271725 3.85890709
H 0.40968315 -0.17867675 2.85583573
H 0.41655736 0.72242949 4.19137936
C -1.10103469 -0.62910066 4.13634288
H -1.25891125 -0.65764767 5.21289841
H -1.87233687 0.01128013 3.69622388
H -1.25572667 -1.63866846 3.76072118
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '57')] = qcdb.Molecule("""
0 1
C 0.40877989 1.05102502 0.37553605
H 1.01193875 1.94854570 0.36807788
C 1.01916788 -0.19976963 0.28905343
H 2.09557130 -0.27183333 0.21719099
C 0.24172263 -1.35688270 0.29668995
H 0.71521633 -2.32658869 0.22807218
C -1.14617971 -1.26425757 0.39390198
H -1.74918186 -2.16192663 0.39940980
C -1.75727780 -0.01396023 0.48295173
H -2.83351378 0.05824368 0.55903918
C -0.97968602 1.14420653 0.47228370
H -1.45405142 2.11400088 0.53713589
--
0 1
C 0.24562178 1.95675759 4.25663541
H -0.11252332 2.12248844 3.24334264
H 1.27020534 2.31346716 4.33807692
H -0.35847510 2.53039342 4.95498813
C 0.20877544 0.50359448 4.67234424
O 0.49340385 0.15123306 5.81088230
N -0.16361983 -0.36212226 3.69310315
H -0.32474773 -0.00413152 2.76703481
C -0.20041270 -1.78900149 3.91119021
H -0.12232513 -1.95590903 4.98118644
H -1.13565324 -2.20735207 3.54445210
H 0.62871378 -2.29287426 3.41385278
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '58')] = qcdb.Molecule("""
0 1
N -0.94121124 0.79004136 0.01171891
C -0.92275524 -0.55237814 0.03537875
H 0.05724051 -1.01558800 0.05135491
C -2.07651907 -1.33301813 0.03929035
H -1.99652895 -2.41058573 0.05887720
C -3.31631294 -0.70333955 0.01759905
H -4.23157489 -1.27908429 0.01979377
C -3.34889528 0.68701881 -0.00708596
H -4.28544414 1.22610455 -0.02465899
C -2.14310382 1.38263356 -0.00889005
H -2.13809974 2.46565258 -0.02778297
--
0 1
N 2.53321129 -0.95002930 0.04251789
C 3.73499010 -1.54320554 0.04459773
H 3.72976625 -2.62616799 0.06648690
C 4.94092634 -0.84824698 0.02059635
H 5.87736466 -1.38778216 0.02369036
C 4.90860873 0.54205748 -0.00715036
H 5.82398367 1.11730853 -0.02633187
C 3.66892840 1.17234361 -0.00962746
H 3.58915567 2.24990219 -0.03071603
C 2.51501483 0.39233399 0.01556620
H 1.53510443 0.85599657 0.01390336
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '59')] = qcdb.Molecule("""
0 1
C -1.00686722 -0.03056821 -0.02477285
H 0.05900333 -0.06093974 -0.04936562
C -2.21874380 0.00317347 0.00259920
H -3.27927730 0.03352491 0.02720048
--
0 1
O 2.26390460 -0.14557006 -0.11547082
H 2.83426102 -0.73533944 0.38155611
H 2.83590044 0.20541797 -0.80084297
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '60')] = qcdb.Molecule("""
0 1
C -0.61056257 0.22750310 -0.17060207
H 0.10738506 0.86143603 -0.63420924
C -1.38627573 -0.52532550 0.37997353
H -2.08070324 -1.17406739 0.85437937
--
0 1
C 2.83444960 -0.64143137 0.46593603
O 2.58027054 0.31467087 -0.23290172
O 1.88654498 -1.41577160 1.03362263
H 1.02554559 -1.04847261 0.76585149
C 4.21008475 -1.12288120 0.81608694
H 4.94847057 -0.48533112 0.34523661
H 4.33629527 -1.11102648 1.89612226
H 4.33236190 -2.15072575 0.48285261
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '61')] = qcdb.Molecule("""
0 1
C -2.27534498 -0.13507494 0.83133387
H -2.49071776 -0.72792669 -0.05756635
H -2.22632382 -0.81844641 1.67882341
H -3.11202566 0.54494342 0.98740008
C -0.96169812 0.61927789 0.66939920
H -0.78869920 1.25043181 1.54470266
H -1.02617687 1.29544524 -0.18645838
C 0.22650217 -0.31471031 0.47998579
H 0.30944439 -0.97513911 1.34803794
H 0.03915056 -0.96599875 -0.37878983
C 1.54300168 0.42117452 0.26899951
H 1.71163863 1.10777177 1.10244654
H 1.46609466 1.04374331 -0.62529358
C 2.72757633 -0.52686091 0.13745931
H 2.58874155 -1.20321391 -0.70575734
H 3.66150100 0.01169308 -0.01596863
H 2.83519407 -1.13740994 1.03407512
--
0 1
C -0.48356149 -0.28786315 4.12125154
O -0.90617543 -1.40304340 3.92410496
O -1.29725385 0.77110237 4.35384102
H -2.19801596 0.41672183 4.31330528
C 0.95670557 0.12180293 4.13845692
H 1.58252864 -0.74837801 3.98030176
H 1.13274299 0.85607656 3.35533234
H 1.19401682 0.59110388 5.09025931
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '62')] = qcdb.Molecule("""
0 1
C -2.58777605 -0.32310566 0.46945828
H -2.61038910 -0.87636604 -0.46961946
H -2.65974410 -1.05188654 1.27771411
H -3.47603507 0.30562460 0.50896129
C -1.30955982 0.49739424 0.58506260
H -1.31725060 1.08326190 1.50634108
H -1.26237673 1.21557375 -0.23677617
C -0.05682966 -0.36826029 0.55844017
H -0.08617526 -1.07335882 1.39587537
H -0.05380919 -0.97684333 -0.35147393
C 1.23159606 0.44006559 0.63203246
H 1.21328340 1.05356193 1.53459305
H 1.26629733 1.13137662 -0.21310563
C 2.47257523 -0.44314441 0.61922148
H 2.52071888 -1.03526342 -0.29489695
H 3.38773437 0.14408974 0.68390871
H 2.45929703 -1.13936423 1.45861821
--
0 1
C 0.04216222 0.20124208 4.11650819
O 0.06907449 1.38631556 3.82466701
N 1.17474249 -0.55063556 4.21932814
H 2.04568275 -0.12805505 3.95066588
H 1.13580453 -1.54252223 4.35075106
C -1.24805876 -0.53769541 4.38096202
H -1.10080876 -1.49841677 4.86808639
H -1.75428629 -0.69600434 3.43014867
H -1.88600271 0.08954102 4.99623387
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '63')] = qcdb.Molecule("""
0 1
C 0.60678496 1.33042185 0.31643451
H 1.24649846 2.20226434 0.33035231
C 1.11808466 0.08724886 0.68511652
H 2.15005753 -0.00388678 0.99375824
C 0.29290229 -1.03608737 0.66910727
H 0.68849686 -2.00096149 0.95537797
C -1.04283174 -0.91671112 0.28818964
H -1.68270956 -1.78848825 0.27934903
C -1.55358838 0.32734899 -0.07994317
H -2.58923495 0.42028908 -0.37734619
C -0.72804164 1.45084316 -0.06684834
H -1.12362379 2.41565865 -0.35386143
--
0 1
C 0.41898688 -0.27167884 4.02497697
O 1.61447955 -0.10772809 4.10149274
O -0.16051479 -1.48308380 4.22441532
H 0.57393607 -2.08419229 4.41745344
C -0.60289735 0.77225268 3.70429579
H -0.12460293 1.74319903 3.65747301
H -1.05569745 0.53905649 2.74158774
H -1.38774836 0.76671618 4.45679527
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '64')] = qcdb.Molecule("""
0 1
C 1.62971482 0.50301252 0.27011189
H 1.64157338 1.45923792 -0.24808286
H 2.31531919 -0.18355470 -0.21758635
H 1.96974564 0.64936024 1.29398105
C 0.26182776 -0.13286122 0.31456221
O 0.09925265 -1.30961602 0.61183995
N -0.77350225 0.70251214 0.02207590
H -0.56901138 1.66655677 -0.16581434
C -2.15001214 0.26596865 0.09505328
H -2.14473761 -0.81940745 0.10091210
H -2.64054318 0.61582035 1.00360442
H -2.70774393 0.62075110 -0.76826057
--
0 1
C -0.04575608 0.51799706 3.77621664
H -0.05063764 1.26017087 4.56209922
H -0.69428883 0.68576570 2.92753308
C 0.72275422 -0.56896486 3.84602626
H 1.36805919 -0.74079051 4.69615412
H 0.71764224 -1.30416499 3.05371698
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '65')] = qcdb.Molecule("""
0 1
N -0.08303249 0.00071459 1.05519999
C -0.20285376 -1.14172585 0.36493369
H -0.09848563 -2.05509795 0.93743262
C -0.44678144 -1.19176367 -1.00451226
H -0.53364921 -2.14585511 -1.50417155
C -0.57468209 0.00343953 -1.70430948
H -0.76368391 0.00448010 -2.76872670
C -0.45345675 1.19724254 -1.00091647
H -0.54563080 2.15227264 -1.49779508
C -0.20931111 1.14450759 0.36836730
H -0.11016707 2.05669726 0.94357396
--
0 1
C 0.47183602 -0.00605819 5.54171896
H 0.58724607 -0.00548400 6.59673278
C 0.33976626 -0.00660792 4.33547166
H 0.22161814 -0.00634549 3.27096619
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '66')] = qcdb.Molecule("""
0 1
N -0.54105920 0.02957620 -0.20899508
H 0.05555335 -0.78611810 -0.13029335
H -1.46966940 -0.27470845 0.05314338
C -0.07879927 1.04239036 0.73845886
H -0.72015294 1.91941377 0.67198026
H -0.05075819 0.72382293 1.78551453
H 0.92643072 1.35660379 0.46199919
--
0 1
N 2.34185022 -1.25680010 0.03015300
C 2.68028654 -0.44445604 -0.98155948
H 2.13761932 -0.58899402 -1.90694084
C 3.65161580 0.54767776 -0.88119247
H 3.87646824 1.17201804 -1.73404317
C 4.31245587 0.71721920 0.33107196
H 5.07030981 1.47945653 0.44745609
C 3.97232296 -0.11774333 1.39019492
H 4.45491136 -0.02728109 2.35289557
C 2.98854139 -1.08253234 1.19101154
H 2.70245706 -1.74627994 1.99762219
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']['S66-1-dimer' ] = 36.51369349
DATA['NUCLEAR REPULSION ENERGY']['S66-1-monoA-unCP' ] = 9.15671411
DATA['NUCLEAR REPULSION ENERGY']['S66-1-monoB-unCP' ] = 9.17259114
DATA['NUCLEAR REPULSION ENERGY']['S66-2-dimer' ] = 79.98338083
DATA['NUCLEAR REPULSION ENERGY']['S66-2-monoA-unCP' ] = 9.14996836
DATA['NUCLEAR REPULSION ENERGY']['S66-2-monoB-unCP' ] = 40.29463192
DATA['NUCLEAR REPULSION ENERGY']['S66-3-dimer' ] = 79.77996002
DATA['NUCLEAR REPULSION ENERGY']['S66-3-monoA-unCP' ] = 9.12565570
DATA['NUCLEAR REPULSION ENERGY']['S66-3-monoB-unCP' ] = 42.06267577
DATA['NUCLEAR REPULSION ENERGY']['S66-4-dimer' ] = 246.86074225
DATA['NUCLEAR REPULSION ENERGY']['S66-4-monoA-unCP' ] = 9.13184124
DATA['NUCLEAR REPULSION ENERGY']['S66-4-monoB-unCP' ] = 180.56084030
DATA['NUCLEAR REPULSION ENERGY']['S66-5-dimer' ] = 129.52156842
DATA['NUCLEAR REPULSION ENERGY']['S66-5-monoA-unCP' ] = 40.41731272
DATA['NUCLEAR REPULSION ENERGY']['S66-5-monoB-unCP' ] = 40.29806380
DATA['NUCLEAR REPULSION ENERGY']['S66-6-dimer' ] = 131.81617640
DATA['NUCLEAR REPULSION ENERGY']['S66-6-monoA-unCP' ] = 40.42467073
DATA['NUCLEAR REPULSION ENERGY']['S66-6-monoB-unCP' ] = 42.05202847
DATA['NUCLEAR REPULSION ENERGY']['S66-7-dimer' ] = 313.95975412
DATA['NUCLEAR REPULSION ENERGY']['S66-7-monoA-unCP' ] = 40.41876218
DATA['NUCLEAR REPULSION ENERGY']['S66-7-monoB-unCP' ] = 180.73873695
DATA['NUCLEAR REPULSION ENERGY']['S66-8-dimer' ] = 78.74537406
DATA['NUCLEAR REPULSION ENERGY']['S66-8-monoA-unCP' ] = 40.42326344
DATA['NUCLEAR REPULSION ENERGY']['S66-8-monoB-unCP' ] = 9.17236900
DATA['NUCLEAR REPULSION ENERGY']['S66-9-dimer' ] = 129.31867271
DATA['NUCLEAR REPULSION ENERGY']['S66-9-monoA-unCP' ] = 42.10593235
DATA['NUCLEAR REPULSION ENERGY']['S66-9-monoB-unCP' ] = 40.34710761
DATA['NUCLEAR REPULSION ENERGY']['S66-10-dimer' ] = 131.71717765
DATA['NUCLEAR REPULSION ENERGY']['S66-10-monoA-unCP' ] = 42.09217552
DATA['NUCLEAR REPULSION ENERGY']['S66-10-monoB-unCP' ] = 42.05982938
DATA['NUCLEAR REPULSION ENERGY']['S66-11-dimer' ] = 320.50976921
DATA['NUCLEAR REPULSION ENERGY']['S66-11-monoA-unCP' ] = 42.09328618
DATA['NUCLEAR REPULSION ENERGY']['S66-11-monoB-unCP' ] = 180.72211450
DATA['NUCLEAR REPULSION ENERGY']['S66-12-dimer' ] = 81.87844165
DATA['NUCLEAR REPULSION ENERGY']['S66-12-monoA-unCP' ] = 42.04336531
DATA['NUCLEAR REPULSION ENERGY']['S66-12-monoB-unCP' ] = 9.12312499
DATA['NUCLEAR REPULSION ENERGY']['S66-13-dimer' ] = 314.84789007
DATA['NUCLEAR REPULSION ENERGY']['S66-13-monoA-unCP' ] = 180.80545988
DATA['NUCLEAR REPULSION ENERGY']['S66-13-monoB-unCP' ] = 40.30378877
DATA['NUCLEAR REPULSION ENERGY']['S66-14-dimer' ] = 315.64348724
DATA['NUCLEAR REPULSION ENERGY']['S66-14-monoA-unCP' ] = 180.81499576
DATA['NUCLEAR REPULSION ENERGY']['S66-14-monoB-unCP' ] = 42.03791353
DATA['NUCLEAR REPULSION ENERGY']['S66-15-dimer' ] = 540.42243680
DATA['NUCLEAR REPULSION ENERGY']['S66-15-monoA-unCP' ] = 180.53794513
DATA['NUCLEAR REPULSION ENERGY']['S66-15-monoB-unCP' ] = 180.54327910
DATA['NUCLEAR REPULSION ENERGY']['S66-16-dimer' ] = 243.51194018
DATA['NUCLEAR REPULSION ENERGY']['S66-16-monoA-unCP' ] = 180.57089645
DATA['NUCLEAR REPULSION ENERGY']['S66-16-monoB-unCP' ] = 9.17374713
DATA['NUCLEAR REPULSION ENERGY']['S66-17-dimer' ] = 1040.55250335
DATA['NUCLEAR REPULSION ENERGY']['S66-17-monoA-unCP' ] = 357.25263911
DATA['NUCLEAR REPULSION ENERGY']['S66-17-monoB-unCP' ] = 357.22824169
DATA['NUCLEAR REPULSION ENERGY']['S66-18-dimer' ] = 269.39653929
DATA['NUCLEAR REPULSION ENERGY']['S66-18-monoA-unCP' ] = 9.12915636
DATA['NUCLEAR REPULSION ENERGY']['S66-18-monoB-unCP' ] = 206.28546361
DATA['NUCLEAR REPULSION ENERGY']['S66-19-dimer' ] = 337.49486033
DATA['NUCLEAR REPULSION ENERGY']['S66-19-monoA-unCP' ] = 40.42190801
DATA['NUCLEAR REPULSION ENERGY']['S66-19-monoB-unCP' ] = 206.28426737
DATA['NUCLEAR REPULSION ENERGY']['S66-20-dimer' ] = 381.47467603
DATA['NUCLEAR REPULSION ENERGY']['S66-20-monoA-unCP' ] = 121.35354216
DATA['NUCLEAR REPULSION ENERGY']['S66-20-monoB-unCP' ] = 121.35037507
DATA['NUCLEAR REPULSION ENERGY']['S66-21-dimer' ] = 373.66110820
DATA['NUCLEAR REPULSION ENERGY']['S66-21-monoA-unCP' ] = 121.85534909
DATA['NUCLEAR REPULSION ENERGY']['S66-21-monoB-unCP' ] = 121.85562743
DATA['NUCLEAR REPULSION ENERGY']['S66-22-dimer' ] = 685.96293615
DATA['NUCLEAR REPULSION ENERGY']['S66-22-monoA-unCP' ] = 121.30606379
DATA['NUCLEAR REPULSION ENERGY']['S66-22-monoB-unCP' ] = 357.30242624
DATA['NUCLEAR REPULSION ENERGY']['S66-23-dimer' ] = 682.46450694
DATA['NUCLEAR REPULSION ENERGY']['S66-23-monoA-unCP' ] = 121.91206440
DATA['NUCLEAR REPULSION ENERGY']['S66-23-monoB-unCP' ] = 357.16987646
DATA['NUCLEAR REPULSION ENERGY']['S66-24-dimer' ] = 623.71187998
DATA['NUCLEAR REPULSION ENERGY']['S66-24-monoA-unCP' ] = 203.71200257
DATA['NUCLEAR REPULSION ENERGY']['S66-24-monoB-unCP' ] = 203.71172379
DATA['NUCLEAR REPULSION ENERGY']['S66-25-dimer' ] = 637.14156863
DATA['NUCLEAR REPULSION ENERGY']['S66-25-monoA-unCP' ] = 206.22564193
DATA['NUCLEAR REPULSION ENERGY']['S66-25-monoB-unCP' ] = 206.22748415
DATA['NUCLEAR REPULSION ENERGY']['S66-26-dimer' ] = 1163.54572871
DATA['NUCLEAR REPULSION ENERGY']['S66-26-monoA-unCP' ] = 357.16027337
DATA['NUCLEAR REPULSION ENERGY']['S66-26-monoB-unCP' ] = 357.16027370
DATA['NUCLEAR REPULSION ENERGY']['S66-27-dimer' ] = 630.67443466
DATA['NUCLEAR REPULSION ENERGY']['S66-27-monoA-unCP' ] = 203.68422363
DATA['NUCLEAR REPULSION ENERGY']['S66-27-monoB-unCP' ] = 206.25955744
DATA['NUCLEAR REPULSION ENERGY']['S66-28-dimer' ] = 878.32907732
DATA['NUCLEAR REPULSION ENERGY']['S66-28-monoA-unCP' ] = 203.65134501
DATA['NUCLEAR REPULSION ENERGY']['S66-28-monoB-unCP' ] = 357.16948119
DATA['NUCLEAR REPULSION ENERGY']['S66-29-dimer' ] = 885.28192562
DATA['NUCLEAR REPULSION ENERGY']['S66-29-monoA-unCP' ] = 206.16040036
DATA['NUCLEAR REPULSION ENERGY']['S66-29-monoB-unCP' ] = 357.23565563
DATA['NUCLEAR REPULSION ENERGY']['S66-30-dimer' ] = 327.62509332
DATA['NUCLEAR REPULSION ENERGY']['S66-30-monoA-unCP' ] = 203.74228045
DATA['NUCLEAR REPULSION ENERGY']['S66-30-monoB-unCP' ] = 33.43000301
DATA['NUCLEAR REPULSION ENERGY']['S66-31-dimer' ] = 518.26358403
DATA['NUCLEAR REPULSION ENERGY']['S66-31-monoA-unCP' ] = 357.18726739
DATA['NUCLEAR REPULSION ENERGY']['S66-31-monoB-unCP' ] = 33.40409180
DATA['NUCLEAR REPULSION ENERGY']['S66-32-dimer' ] = 495.33117294
DATA['NUCLEAR REPULSION ENERGY']['S66-32-monoA-unCP' ] = 357.24995067
DATA['NUCLEAR REPULSION ENERGY']['S66-32-monoB-unCP' ] = 24.63459975
DATA['NUCLEAR REPULSION ENERGY']['S66-33-dimer' ] = 332.11307535
DATA['NUCLEAR REPULSION ENERGY']['S66-33-monoA-unCP' ] = 206.29228895
DATA['NUCLEAR REPULSION ENERGY']['S66-33-monoB-unCP' ] = 33.42391806
DATA['NUCLEAR REPULSION ENERGY']['S66-34-dimer' ] = 577.94330068
DATA['NUCLEAR REPULSION ENERGY']['S66-34-monoA-unCP' ] = 185.63664994
DATA['NUCLEAR REPULSION ENERGY']['S66-34-monoB-unCP' ] = 185.63558546
DATA['NUCLEAR REPULSION ENERGY']['S66-35-dimer' ] = 574.13141612
DATA['NUCLEAR REPULSION ENERGY']['S66-35-monoA-unCP' ] = 185.63471242
DATA['NUCLEAR REPULSION ENERGY']['S66-35-monoB-unCP' ] = 199.36895747
DATA['NUCLEAR REPULSION ENERGY']['S66-36-dimer' ] = 573.01241887
DATA['NUCLEAR REPULSION ENERGY']['S66-36-monoA-unCP' ] = 199.35493735
DATA['NUCLEAR REPULSION ENERGY']['S66-36-monoB-unCP' ] = 199.35496470
DATA['NUCLEAR REPULSION ENERGY']['S66-37-dimer' ] = 569.42803611
DATA['NUCLEAR REPULSION ENERGY']['S66-37-monoA-unCP' ] = 188.28929834
DATA['NUCLEAR REPULSION ENERGY']['S66-37-monoB-unCP' ] = 199.34481507
DATA['NUCLEAR REPULSION ENERGY']['S66-38-dimer' ] = 562.36494675
DATA['NUCLEAR REPULSION ENERGY']['S66-38-monoA-unCP' ] = 188.38358820
DATA['NUCLEAR REPULSION ENERGY']['S66-38-monoB-unCP' ] = 188.37865241
DATA['NUCLEAR REPULSION ENERGY']['S66-39-dimer' ] = 594.82529945
DATA['NUCLEAR REPULSION ENERGY']['S66-39-monoA-unCP' ] = 203.67735882
DATA['NUCLEAR REPULSION ENERGY']['S66-39-monoB-unCP' ] = 188.40454306
DATA['NUCLEAR REPULSION ENERGY']['S66-40-dimer' ] = 598.08168004
DATA['NUCLEAR REPULSION ENERGY']['S66-40-monoA-unCP' ] = 203.68538784
DATA['NUCLEAR REPULSION ENERGY']['S66-40-monoB-unCP' ] = 199.37329650
DATA['NUCLEAR REPULSION ENERGY']['S66-41-dimer' ] = 843.32242800
DATA['NUCLEAR REPULSION ENERGY']['S66-41-monoA-unCP' ] = 357.06617642
DATA['NUCLEAR REPULSION ENERGY']['S66-41-monoB-unCP' ] = 185.61673585
DATA['NUCLEAR REPULSION ENERGY']['S66-42-dimer' ] = 830.51659591
DATA['NUCLEAR REPULSION ENERGY']['S66-42-monoA-unCP' ] = 357.04169352
DATA['NUCLEAR REPULSION ENERGY']['S66-42-monoB-unCP' ] = 188.33728572
DATA['NUCLEAR REPULSION ENERGY']['S66-43-dimer' ] = 830.36688604
DATA['NUCLEAR REPULSION ENERGY']['S66-43-monoA-unCP' ] = 357.12713115
DATA['NUCLEAR REPULSION ENERGY']['S66-43-monoB-unCP' ] = 199.36153551
DATA['NUCLEAR REPULSION ENERGY']['S66-44-dimer' ] = 303.64951312
DATA['NUCLEAR REPULSION ENERGY']['S66-44-monoA-unCP' ] = 33.42556566
DATA['NUCLEAR REPULSION ENERGY']['S66-44-monoB-unCP' ] = 185.65594848
DATA['NUCLEAR REPULSION ENERGY']['S66-45-dimer' ] = 285.69697355
DATA['NUCLEAR REPULSION ENERGY']['S66-45-monoA-unCP' ] = 24.64923587
DATA['NUCLEAR REPULSION ENERGY']['S66-45-monoB-unCP' ] = 185.73197134
DATA['NUCLEAR REPULSION ENERGY']['S66-46-dimer' ] = 576.36980953
DATA['NUCLEAR REPULSION ENERGY']['S66-46-monoA-unCP' ] = 180.49044991
DATA['NUCLEAR REPULSION ENERGY']['S66-46-monoB-unCP' ] = 185.67687994
DATA['NUCLEAR REPULSION ENERGY']['S66-47-dimer' ] = 592.90348525
DATA['NUCLEAR REPULSION ENERGY']['S66-47-monoA-unCP' ] = 203.66921988
DATA['NUCLEAR REPULSION ENERGY']['S66-47-monoB-unCP' ] = 203.67694204
DATA['NUCLEAR REPULSION ENERGY']['S66-48-dimer' ] = 601.34387795
DATA['NUCLEAR REPULSION ENERGY']['S66-48-monoA-unCP' ] = 206.19608668
DATA['NUCLEAR REPULSION ENERGY']['S66-48-monoB-unCP' ] = 206.19869697
DATA['NUCLEAR REPULSION ENERGY']['S66-49-dimer' ] = 596.54644729
DATA['NUCLEAR REPULSION ENERGY']['S66-49-monoA-unCP' ] = 203.65045916
DATA['NUCLEAR REPULSION ENERGY']['S66-49-monoB-unCP' ] = 206.22459403
DATA['NUCLEAR REPULSION ENERGY']['S66-50-dimer' ] = 300.96547874
DATA['NUCLEAR REPULSION ENERGY']['S66-50-monoA-unCP' ] = 203.65156163
DATA['NUCLEAR REPULSION ENERGY']['S66-50-monoB-unCP' ] = 24.63554547
DATA['NUCLEAR REPULSION ENERGY']['S66-51-dimer' ] = 73.51391626
DATA['NUCLEAR REPULSION ENERGY']['S66-51-monoA-unCP' ] = 24.65072244
DATA['NUCLEAR REPULSION ENERGY']['S66-51-monoB-unCP' ] = 24.64312912
DATA['NUCLEAR REPULSION ENERGY']['S66-52-dimer' ] = 488.72204285
DATA['NUCLEAR REPULSION ENERGY']['S66-52-monoA-unCP' ] = 203.60587521
DATA['NUCLEAR REPULSION ENERGY']['S66-52-monoB-unCP' ] = 121.22680816
DATA['NUCLEAR REPULSION ENERGY']['S66-53-dimer' ] = 475.54833273
DATA['NUCLEAR REPULSION ENERGY']['S66-53-monoA-unCP' ] = 203.61290966
DATA['NUCLEAR REPULSION ENERGY']['S66-53-monoB-unCP' ] = 121.83743933
DATA['NUCLEAR REPULSION ENERGY']['S66-54-dimer' ] = 274.02041197
DATA['NUCLEAR REPULSION ENERGY']['S66-54-monoA-unCP' ] = 203.63390042
DATA['NUCLEAR REPULSION ENERGY']['S66-54-monoB-unCP' ] = 9.16766818
DATA['NUCLEAR REPULSION ENERGY']['S66-55-dimer' ] = 349.34385129
DATA['NUCLEAR REPULSION ENERGY']['S66-55-monoA-unCP' ] = 203.62143957
DATA['NUCLEAR REPULSION ENERGY']['S66-55-monoB-unCP' ] = 40.41522246
DATA['NUCLEAR REPULSION ENERGY']['S66-56-dimer' ] = 347.25412940
DATA['NUCLEAR REPULSION ENERGY']['S66-56-monoA-unCP' ] = 203.65859480
DATA['NUCLEAR REPULSION ENERGY']['S66-56-monoB-unCP' ] = 42.10725315
DATA['NUCLEAR REPULSION ENERGY']['S66-57-dimer' ] = 584.88796485
DATA['NUCLEAR REPULSION ENERGY']['S66-57-monoA-unCP' ] = 203.60060155
DATA['NUCLEAR REPULSION ENERGY']['S66-57-monoB-unCP' ] = 180.55180987
DATA['NUCLEAR REPULSION ENERGY']['S66-58-dimer' ] = 577.23538658
DATA['NUCLEAR REPULSION ENERGY']['S66-58-monoA-unCP' ] = 206.16864626
DATA['NUCLEAR REPULSION ENERGY']['S66-58-monoB-unCP' ] = 206.16860003
DATA['NUCLEAR REPULSION ENERGY']['S66-59-dimer' ] = 53.29797952
DATA['NUCLEAR REPULSION ENERGY']['S66-59-monoA-unCP' ] = 24.62604423
DATA['NUCLEAR REPULSION ENERGY']['S66-59-monoB-unCP' ] = 9.17684034
DATA['NUCLEAR REPULSION ENERGY']['S66-60-dimer' ] = 206.60195669
DATA['NUCLEAR REPULSION ENERGY']['S66-60-monoA-unCP' ] = 24.62574637
DATA['NUCLEAR REPULSION ENERGY']['S66-60-monoB-unCP' ] = 121.22795347
DATA['NUCLEAR REPULSION ENERGY']['S66-61-dimer' ] = 475.00612950
DATA['NUCLEAR REPULSION ENERGY']['S66-61-monoA-unCP' ] = 185.62492607
DATA['NUCLEAR REPULSION ENERGY']['S66-61-monoB-unCP' ] = 121.23972648
DATA['NUCLEAR REPULSION ENERGY']['S66-62-dimer' ] = 478.48168724
DATA['NUCLEAR REPULSION ENERGY']['S66-62-monoA-unCP' ] = 185.65184859
DATA['NUCLEAR REPULSION ENERGY']['S66-62-monoB-unCP' ] = 121.86597939
DATA['NUCLEAR REPULSION ENERGY']['S66-63-dimer' ] = 496.78090588
DATA['NUCLEAR REPULSION ENERGY']['S66-63-monoA-unCP' ] = 203.66095658
DATA['NUCLEAR REPULSION ENERGY']['S66-63-monoB-unCP' ] = 121.23566219
DATA['NUCLEAR REPULSION ENERGY']['S66-64-dimer' ] = 300.38789564
DATA['NUCLEAR REPULSION ENERGY']['S66-64-monoA-unCP' ] = 180.56185111
DATA['NUCLEAR REPULSION ENERGY']['S66-64-monoB-unCP' ] = 33.41895147
DATA['NUCLEAR REPULSION ENERGY']['S66-65-dimer' ] = 292.14525417
DATA['NUCLEAR REPULSION ENERGY']['S66-65-monoA-unCP' ] = 206.26607138
DATA['NUCLEAR REPULSION ENERGY']['S66-65-monoB-unCP' ] = 24.59915901
DATA['NUCLEAR REPULSION ENERGY']['S66-66-dimer' ] = 349.09867633
DATA['NUCLEAR REPULSION ENERGY']['S66-66-monoA-unCP' ] = 42.09376472
DATA['NUCLEAR REPULSION ENERGY']['S66-66-monoB-unCP' ] = 206.23491680
DATA['NUCLEAR REPULSION ENERGY']['S66-1-monoA-CP' ] = 9.15671411
DATA['NUCLEAR REPULSION ENERGY']['S66-1-monoB-CP' ] = 9.17259114
DATA['NUCLEAR REPULSION ENERGY']['S66-2-monoA-CP' ] = 9.14996836
DATA['NUCLEAR REPULSION ENERGY']['S66-2-monoB-CP' ] = 40.29463192
DATA['NUCLEAR REPULSION ENERGY']['S66-3-monoA-CP' ] = 9.12565570
DATA['NUCLEAR REPULSION ENERGY']['S66-3-monoB-CP' ] = 42.06267577
DATA['NUCLEAR REPULSION ENERGY']['S66-4-monoA-CP' ] = 9.13184124
DATA['NUCLEAR REPULSION ENERGY']['S66-4-monoB-CP' ] = 180.56084030
DATA['NUCLEAR REPULSION ENERGY']['S66-5-monoA-CP' ] = 40.41731272
DATA['NUCLEAR REPULSION ENERGY']['S66-5-monoB-CP' ] = 40.29806380
DATA['NUCLEAR REPULSION ENERGY']['S66-6-monoA-CP' ] = 40.42467073
DATA['NUCLEAR REPULSION ENERGY']['S66-6-monoB-CP' ] = 42.05202847
DATA['NUCLEAR REPULSION ENERGY']['S66-7-monoA-CP' ] = 40.41876218
DATA['NUCLEAR REPULSION ENERGY']['S66-7-monoB-CP' ] = 180.73873695
DATA['NUCLEAR REPULSION ENERGY']['S66-8-monoA-CP' ] = 40.42326344
DATA['NUCLEAR REPULSION ENERGY']['S66-8-monoB-CP' ] = 9.17236900
DATA['NUCLEAR REPULSION ENERGY']['S66-9-monoA-CP' ] = 42.10593235
DATA['NUCLEAR REPULSION ENERGY']['S66-9-monoB-CP' ] = 40.34710761
DATA['NUCLEAR REPULSION ENERGY']['S66-10-monoA-CP' ] = 42.09217552
DATA['NUCLEAR REPULSION ENERGY']['S66-10-monoB-CP' ] = 42.05982938
DATA['NUCLEAR REPULSION ENERGY']['S66-11-monoA-CP' ] = 42.09328618
DATA['NUCLEAR REPULSION ENERGY']['S66-11-monoB-CP' ] = 180.72211450
DATA['NUCLEAR REPULSION ENERGY']['S66-12-monoA-CP' ] = 42.04336531
DATA['NUCLEAR REPULSION ENERGY']['S66-12-monoB-CP' ] = 9.12312499
DATA['NUCLEAR REPULSION ENERGY']['S66-13-monoA-CP' ] = 180.80545988
DATA['NUCLEAR REPULSION ENERGY']['S66-13-monoB-CP' ] = 40.30378877
DATA['NUCLEAR REPULSION ENERGY']['S66-14-monoA-CP' ] = 180.81499576
DATA['NUCLEAR REPULSION ENERGY']['S66-14-monoB-CP' ] = 42.03791353
DATA['NUCLEAR REPULSION ENERGY']['S66-15-monoA-CP' ] = 180.53794513
DATA['NUCLEAR REPULSION ENERGY']['S66-15-monoB-CP' ] = 180.54327910
DATA['NUCLEAR REPULSION ENERGY']['S66-16-monoA-CP' ] = 180.57089645
DATA['NUCLEAR REPULSION ENERGY']['S66-16-monoB-CP' ] = 9.17374713
DATA['NUCLEAR REPULSION ENERGY']['S66-17-monoA-CP' ] = 357.25263911
DATA['NUCLEAR REPULSION ENERGY']['S66-17-monoB-CP' ] = 357.22824169
DATA['NUCLEAR REPULSION ENERGY']['S66-18-monoA-CP' ] = 9.12915636
DATA['NUCLEAR REPULSION ENERGY']['S66-18-monoB-CP' ] = 206.28546361
DATA['NUCLEAR REPULSION ENERGY']['S66-19-monoA-CP' ] = 40.42190801
DATA['NUCLEAR REPULSION ENERGY']['S66-19-monoB-CP' ] = 206.28426737
DATA['NUCLEAR REPULSION ENERGY']['S66-20-monoA-CP' ] = 121.35354216
DATA['NUCLEAR REPULSION ENERGY']['S66-20-monoB-CP' ] = 121.35037507
DATA['NUCLEAR REPULSION ENERGY']['S66-21-monoA-CP' ] = 121.85534909
DATA['NUCLEAR REPULSION ENERGY']['S66-21-monoB-CP' ] = 121.85562743
DATA['NUCLEAR REPULSION ENERGY']['S66-22-monoA-CP' ] = 121.30606379
DATA['NUCLEAR REPULSION ENERGY']['S66-22-monoB-CP' ] = 357.30242624
DATA['NUCLEAR REPULSION ENERGY']['S66-23-monoA-CP' ] = 121.91206440
DATA['NUCLEAR REPULSION ENERGY']['S66-23-monoB-CP' ] = 357.16987646
DATA['NUCLEAR REPULSION ENERGY']['S66-24-monoA-CP' ] = 203.71200257
DATA['NUCLEAR REPULSION ENERGY']['S66-24-monoB-CP' ] = 203.71172379
DATA['NUCLEAR REPULSION ENERGY']['S66-25-monoA-CP' ] = 206.22564193
DATA['NUCLEAR REPULSION ENERGY']['S66-25-monoB-CP' ] = 206.22748415
DATA['NUCLEAR REPULSION ENERGY']['S66-26-monoA-CP' ] = 357.16027337
DATA['NUCLEAR REPULSION ENERGY']['S66-26-monoB-CP' ] = 357.16027370
DATA['NUCLEAR REPULSION ENERGY']['S66-27-monoA-CP' ] = 203.68422363
DATA['NUCLEAR REPULSION ENERGY']['S66-27-monoB-CP' ] = 206.25955744
DATA['NUCLEAR REPULSION ENERGY']['S66-28-monoA-CP' ] = 203.65134501
DATA['NUCLEAR REPULSION ENERGY']['S66-28-monoB-CP' ] = 357.16948119
DATA['NUCLEAR REPULSION ENERGY']['S66-29-monoA-CP' ] = 206.16040036
DATA['NUCLEAR REPULSION ENERGY']['S66-29-monoB-CP' ] = 357.23565563
DATA['NUCLEAR REPULSION ENERGY']['S66-30-monoA-CP' ] = 203.74228045
DATA['NUCLEAR REPULSION ENERGY']['S66-30-monoB-CP' ] = 33.43000301
DATA['NUCLEAR REPULSION ENERGY']['S66-31-monoA-CP' ] = 357.18726739
DATA['NUCLEAR REPULSION ENERGY']['S66-31-monoB-CP' ] = 33.40409180
DATA['NUCLEAR REPULSION ENERGY']['S66-32-monoA-CP' ] = 357.24995067
DATA['NUCLEAR REPULSION ENERGY']['S66-32-monoB-CP' ] = 24.63459975
DATA['NUCLEAR REPULSION ENERGY']['S66-33-monoA-CP' ] = 206.29228895
DATA['NUCLEAR REPULSION ENERGY']['S66-33-monoB-CP' ] = 33.42391806
DATA['NUCLEAR REPULSION ENERGY']['S66-34-monoA-CP' ] = 185.63664994
DATA['NUCLEAR REPULSION ENERGY']['S66-34-monoB-CP' ] = 185.63558546
DATA['NUCLEAR REPULSION ENERGY']['S66-35-monoA-CP' ] = 185.63471242
DATA['NUCLEAR REPULSION ENERGY']['S66-35-monoB-CP' ] = 199.36895747
DATA['NUCLEAR REPULSION ENERGY']['S66-36-monoA-CP' ] = 199.35493735
DATA['NUCLEAR REPULSION ENERGY']['S66-36-monoB-CP' ] = 199.35496470
DATA['NUCLEAR REPULSION ENERGY']['S66-37-monoA-CP' ] = 188.28929834
DATA['NUCLEAR REPULSION ENERGY']['S66-37-monoB-CP' ] = 199.34481507
DATA['NUCLEAR REPULSION ENERGY']['S66-38-monoA-CP' ] = 188.38358820
DATA['NUCLEAR REPULSION ENERGY']['S66-38-monoB-CP' ] = 188.37865241
DATA['NUCLEAR REPULSION ENERGY']['S66-39-monoA-CP' ] = 203.67735882
DATA['NUCLEAR REPULSION ENERGY']['S66-39-monoB-CP' ] = 188.40454306
DATA['NUCLEAR REPULSION ENERGY']['S66-40-monoA-CP' ] = 203.68538784
DATA['NUCLEAR REPULSION ENERGY']['S66-40-monoB-CP' ] = 199.37329650
DATA['NUCLEAR REPULSION ENERGY']['S66-41-monoA-CP' ] = 357.06617642
DATA['NUCLEAR REPULSION ENERGY']['S66-41-monoB-CP' ] = 185.61673585
DATA['NUCLEAR REPULSION ENERGY']['S66-42-monoA-CP' ] = 357.04169352
DATA['NUCLEAR REPULSION ENERGY']['S66-42-monoB-CP' ] = 188.33728572
DATA['NUCLEAR REPULSION ENERGY']['S66-43-monoA-CP' ] = 357.12713115
DATA['NUCLEAR REPULSION ENERGY']['S66-43-monoB-CP' ] = 199.36153551
DATA['NUCLEAR REPULSION ENERGY']['S66-44-monoA-CP' ] = 33.42556566
DATA['NUCLEAR REPULSION ENERGY']['S66-44-monoB-CP' ] = 185.65594848
DATA['NUCLEAR REPULSION ENERGY']['S66-45-monoA-CP' ] = 24.64923587
DATA['NUCLEAR REPULSION ENERGY']['S66-45-monoB-CP' ] = 185.73197134
DATA['NUCLEAR REPULSION ENERGY']['S66-46-monoA-CP' ] = 180.49044991
DATA['NUCLEAR REPULSION ENERGY']['S66-46-monoB-CP' ] = 185.67687994
DATA['NUCLEAR REPULSION ENERGY']['S66-47-monoA-CP' ] = 203.66921988
DATA['NUCLEAR REPULSION ENERGY']['S66-47-monoB-CP' ] = 203.67694204
DATA['NUCLEAR REPULSION ENERGY']['S66-48-monoA-CP' ] = 206.19608668
DATA['NUCLEAR REPULSION ENERGY']['S66-48-monoB-CP' ] = 206.19869697
DATA['NUCLEAR REPULSION ENERGY']['S66-49-monoA-CP' ] = 203.65045916
DATA['NUCLEAR REPULSION ENERGY']['S66-49-monoB-CP' ] = 206.22459403
DATA['NUCLEAR REPULSION ENERGY']['S66-50-monoA-CP' ] = 203.65156163
DATA['NUCLEAR REPULSION ENERGY']['S66-50-monoB-CP' ] = 24.63554547
DATA['NUCLEAR REPULSION ENERGY']['S66-51-monoA-CP' ] = 24.65072244
DATA['NUCLEAR REPULSION ENERGY']['S66-51-monoB-CP' ] = 24.64312912
DATA['NUCLEAR REPULSION ENERGY']['S66-52-monoA-CP' ] = 203.60587521
DATA['NUCLEAR REPULSION ENERGY']['S66-52-monoB-CP' ] = 121.22680816
DATA['NUCLEAR REPULSION ENERGY']['S66-53-monoA-CP' ] = 203.61290966
DATA['NUCLEAR REPULSION ENERGY']['S66-53-monoB-CP' ] = 121.83743933
DATA['NUCLEAR REPULSION ENERGY']['S66-54-monoA-CP' ] = 203.63390042
DATA['NUCLEAR REPULSION ENERGY']['S66-54-monoB-CP' ] = 9.16766818
DATA['NUCLEAR REPULSION ENERGY']['S66-55-monoA-CP' ] = 203.62143957
DATA['NUCLEAR REPULSION ENERGY']['S66-55-monoB-CP' ] = 40.41522246
DATA['NUCLEAR REPULSION ENERGY']['S66-56-monoA-CP' ] = 203.65859480
DATA['NUCLEAR REPULSION ENERGY']['S66-56-monoB-CP' ] = 42.10725315
DATA['NUCLEAR REPULSION ENERGY']['S66-57-monoA-CP' ] = 203.60060155
DATA['NUCLEAR REPULSION ENERGY']['S66-57-monoB-CP' ] = 180.55180987
DATA['NUCLEAR REPULSION ENERGY']['S66-58-monoA-CP' ] = 206.16864626
DATA['NUCLEAR REPULSION ENERGY']['S66-58-monoB-CP' ] = 206.16860003
DATA['NUCLEAR REPULSION ENERGY']['S66-59-monoA-CP' ] = 24.62604423
DATA['NUCLEAR REPULSION ENERGY']['S66-59-monoB-CP' ] = 9.17684034
DATA['NUCLEAR REPULSION ENERGY']['S66-60-monoA-CP' ] = 24.62574637
DATA['NUCLEAR REPULSION ENERGY']['S66-60-monoB-CP' ] = 121.22795347
DATA['NUCLEAR REPULSION ENERGY']['S66-61-monoA-CP' ] = 185.62492607
DATA['NUCLEAR REPULSION ENERGY']['S66-61-monoB-CP' ] = 121.23972648
DATA['NUCLEAR REPULSION ENERGY']['S66-62-monoA-CP' ] = 185.65184859
DATA['NUCLEAR REPULSION ENERGY']['S66-62-monoB-CP' ] = 121.86597939
DATA['NUCLEAR REPULSION ENERGY']['S66-63-monoA-CP' ] = 203.66095658
DATA['NUCLEAR REPULSION ENERGY']['S66-63-monoB-CP' ] = 121.23566219
DATA['NUCLEAR REPULSION ENERGY']['S66-64-monoA-CP' ] = 180.56185111
DATA['NUCLEAR REPULSION ENERGY']['S66-64-monoB-CP' ] = 33.41895147
DATA['NUCLEAR REPULSION ENERGY']['S66-65-monoA-CP' ] = 206.26607138
DATA['NUCLEAR REPULSION ENERGY']['S66-65-monoB-CP' ] = 24.59915901
DATA['NUCLEAR REPULSION ENERGY']['S66-66-monoA-CP' ] = 42.09376472
DATA['NUCLEAR REPULSION ENERGY']['S66-66-monoB-CP' ] = 206.23491680
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