%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:17 %FLAG TITLE %FORMAT(20a4) chloroethylene %FLAG POINTERS %FORMAT(10I8) 6 4 3 2 5 1 6 0 0 0 16 1 2 1 0 4 5 2 4 0 0 0 0 0 0 0 0 0 6 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 Cl1 H1 H2 H3 %FLAG CHARGE %FORMAT(5E16.8) -3.96152802E+00 -1.16622720E+00 -2.26320966E+00 2.34703224E+00 2.34703224E+00 2.69690040E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 17 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 4 3 2 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) 5.89700000E+02 3.44300000E+02 3.28800000E+02 3.48600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.32400000E+00 1.08700000E+00 1.72200000E+00 1.08400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.84300000E+01 4.97500000E+01 5.00400000E+01 4.07600000E+01 3.80200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14413791E+00 2.13872738E+00 2.11080210E+00 1.98566194E+00 2.05338075E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 6.65000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 1.63123475E+06 3.24095688E+06 7.62451550E+04 1.54217681E+05 5.71629601E+03 6.37148278E+04 1.29147101E+05 4.64559155E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 9.92485818E+02 1.85348706E+03 1.04660679E+02 1.97211104E+02 1.85196588E+01 9.56748258E+01 1.80470661E+02 1.66953734E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 9 2 0 12 2 3 15 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 15 2 3 0 9 3 3 0 12 3 6 3 15 4 9 0 12 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 9 0 3 6 1 12 0 3 6 1 9 0 3 15 1 12 0 3 15 1 12 0 -9 -3 2 0 6 -3 -15 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 3 4 5 6 4 5 6 5 6 6 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c2 c2 cl ha ha h4 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0