%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:03 %FLAG TITLE %FORMAT(20a4) 1,2-bis(trifluoromethyl)benzene %FLAG POINTERS %FORMAT(10I8) 18 4 4 14 8 22 17 25 0 0 85 1 14 22 25 4 5 3 4 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 F1 F2 F3 C8 F4 F5 F6 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) -1.91516373E+00 -1.91334150E+00 -1.70196282E+00 -2.14112025E+00 -2.14112025E+00 -1.70196282E+00 1.25041423E+01 -4.14010656E+00 -4.14010656E+00 -4.14010656E+00 1.25041423E+01 -4.14010656E+00 -4.14010656E+00 -4.14010656E+00 2.74063392E+00 2.74063392E+00 2.93561253E+00 2.93561253E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 9 9 9 6 9 9 9 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 3 3 2 3 3 3 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 11 13 12 8 5 2 1 1 4 2 1 1 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.63800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.34400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.38400000E+01 6.61400000E+01 7.12600000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 1.95058081E+00 1.87029563E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 4.15756030E+05 4.68919175E+05 2.06132451E+05 7.62451550E+04 8.59947003E+04 3.60700839E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 3.47061425E+02 3.91440521E+02 2.24268406E+02 1.04660679E+02 1.18043746E+02 6.60630842E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 42 2 3 45 2 6 48 2 15 51 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 12 1 9 30 3 12 15 1 12 18 3 18 21 4 18 24 4 18 27 4 30 33 4 30 36 4 30 39 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 51 2 0 3 45 2 3 0 42 2 3 6 48 2 6 3 45 2 9 6 48 2 12 15 51 2 15 0 42 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 1 6 9 12 1 6 9 30 3 9 12 15 1 9 12 18 3 9 30 33 4 9 30 36 4 9 30 39 4 12 9 30 3 12 18 21 4 12 18 24 4 12 18 27 4 15 12 18 3 21 18 24 5 21 18 27 5 24 18 27 5 33 30 36 5 33 30 39 5 36 30 39 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 48 1 3 0 15 51 1 42 0 3 6 1 9 6 3 45 1 9 12 15 51 1 12 9 6 48 1 42 0 15 12 1 15 0 3 45 1 18 12 15 51 1 30 9 6 48 1 42 0 15 51 1 42 0 3 45 1 45 3 6 48 1 42 0 -15 -3 3 0 6 -3 -45 3 3 9 -6 -48 3 0 12 -15 -51 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 15 12 18 1 0 3 -6 9 1 3 0 15 12 1 3 6 -9 12 1 3 6 9 30 1 15 0 3 6 1 6 9 -12 15 1 6 9 12 18 1 6 9 30 33 2 6 9 30 36 2 6 9 30 39 2 9 12 18 21 2 9 12 18 24 2 9 12 18 27 2 12 9 30 33 2 12 9 30 36 2 12 9 30 39 2 15 12 9 30 1 15 12 18 21 2 15 12 18 24 2 15 12 18 27 2 18 12 9 30 1 6 12 -9 -30 3 18 9 -12 -15 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 15 16 17 18 3 4 5 6 11 15 16 17 18 4 5 6 7 11 12 13 14 15 16 17 5 6 7 8 9 10 11 12 13 14 16 17 18 6 7 8 9 10 11 12 13 14 15 17 18 7 8 9 10 11 15 16 18 8 9 10 11 18 9 10 10 0 12 13 14 17 13 14 14 0 16 18 17 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca c3 f f f c3 f f f ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0