/usr/share/psi/efpfrag/S66EFP.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("""
efp water
--
efp water
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '2')] = qcdb.Molecule("""
efp water
--
efp methanol
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '3')] = qcdb.Molecule("""
efp water
--
efp methylamine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '4')] = qcdb.Molecule("""
efp water
--
efp nmethylactamide
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '5')] = qcdb.Molecule("""
efp methanol
--
efp methanol
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '6')] = qcdb.Molecule("""
efp methanol
--
efp methylamine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '7')] = qcdb.Molecule("""
efp methanol
--
efp nmethylacetamide
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '8')] = qcdb.Molecule("""
efp methanol
--
efp water
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '9')] = qcdb.Molecule("""
efp methylamine
--
efp methanol
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '10')] = qcdb.Molecule("""
efp methylamine
--
efp methylamine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '11')] = qcdb.Molecule("""
efp methylamine
--
efp nmethylacetamide
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '12')] = qcdb.Molecule("""
efp methylamine
--
efp water
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '13')] = qcdb.Molecule("""
efp nmethylacetamide
--
efp methanol
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '14')] = qcdb.Molecule("""
efp nmethylacetamide
--
efp methylamine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '15')] = qcdb.Molecule("""
efp nmethylacetamide
--
efp nmethylacetamide
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '16')] = qcdb.Molecule("""
efp nmethylacetamide
--
efp water
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '17')] = qcdb.Molecule("""
efp uracil-gp
--
efp uracil-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '18')] = qcdb.Molecule("""
efp water
--
efp pyridine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '19')] = qcdb.Molecule("""
efp methanol
--
efp pyridine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '20')] = qcdb.Molecule("""
efp aceticacid-hb
--
efp aceticacid-hb
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '21')] = qcdb.Molecule("""
efp acetamide-hb
--
efp acetamide-hb
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '22')] = qcdb.Molecule("""
efp aceticacid-hb
--
efp uracil-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '23')] = qcdb.Molecule("""
efp acetamide-hb
--
efp uracil-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '24')] = qcdb.Molecule("""
efp benzene
--
efp benzene
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '25')] = qcdb.Molecule("""
efp pyridine
--
efp pyridine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '26')] = qcdb.Molecule("""
efp uracil-gp
--
efp uracil-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '27')] = qcdb.Molecule("""
efp benzene
--
efp pyridine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '28')] = qcdb.Molecule("""
efp benzene
--
efp uracil-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '29')] = qcdb.Molecule("""
efp pyridine
--
efp uracil-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '30')] = qcdb.Molecule("""
efp benzene
--
efp ethene
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '31')] = qcdb.Molecule("""
efp uracil-gp
--
efp ethene
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '32')] = qcdb.Molecule("""
efp uracil-gp
--
efp ethyne
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '33')] = qcdb.Molecule("""
efp pyridine
--
efp ethene
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '34')] = qcdb.Molecule("""
efp pentane
--
efp pentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '35')] = qcdb.Molecule("""
efp neopentane
--
efp pentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '36')] = qcdb.Molecule("""
efp neopentane
--
efp neopentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '37')] = qcdb.Molecule("""
efp cyclopentane
--
efp neopentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '38')] = qcdb.Molecule("""
efp cyclopentane
--
efp cyclopentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '39')] = qcdb.Molecule("""
efp benzene
--
efp cyclopentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '40')] = qcdb.Molecule("""
efp benzene
--
efp neopentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '41')] = qcdb.Molecule("""
efp uracil-gp
--
efp pentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '42')] = qcdb.Molecule("""
efp uracil-gp
--
efp cyclopentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '43')] = qcdb.Molecule("""
efp uracil-gp
--
efp neopentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '44')] = qcdb.Molecule("""
efp ethene
--
efp pentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '45')] = qcdb.Molecule("""
efp ethyne
--
efp pentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '46')] = qcdb.Molecule("""
efp nmethylacetamide
--
efp pentane
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '47')] = qcdb.Molecule("""
efp benzene
--
efp benzene
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '48')] = qcdb.Molecule("""
efp pyridine
--
efp pyridine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '49')] = qcdb.Molecule("""
efp benzene
--
efp pyridine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '50')] = qcdb.Molecule("""
efp benzene
--
efp ethyne
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '51')] = qcdb.Molecule("""
efp ethyne
--
efp ethyne
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '52')] = qcdb.Molecule("""
efp benzene
--
efp aceticacid-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '53')] = qcdb.Molecule("""
efp benzene
--
efp acetamide-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '54')] = qcdb.Molecule("""
efp benzene
--
efp water
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '55')] = qcdb.Molecule("""
efp benzene
--
efp methanol
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '56')] = qcdb.Molecule("""
efp benzene
--
efp methylamine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '57')] = qcdb.Molecule("""
efp benzene
--
efp nmethylacetamide
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '58')] = qcdb.Molecule("""
efp pyridine
--
efp pyridine
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '59')] = qcdb.Molecule("""
efp ethyne
--
efp water
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '60')] = qcdb.Molecule("""
efp ethyne
--
efp aceticacid-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '61')] = qcdb.Molecule("""
efp pentane
--
efp aceticacid-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '62')] = qcdb.Molecule("""
efp pentane
--
efp acetamide-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '63')] = qcdb.Molecule("""
efp benzene
--
efp aceticacid-gp
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '64')] = qcdb.Molecule("""
efp nmethylacetamide
--
efp ethene
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '65')] = qcdb.Molecule("""
efp pyridine
--
efp ethyne
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '66')] = qcdb.Molecule("""
efp methylamine
--
efp pyridine
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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