%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:47:15 %FLAG TITLE %FORMAT(20a4) 112_trichloro_122_trifluoroetha %FLAG POINTERS %FORMAT(10I8) 8 3 0 7 0 12 0 10 0 0 29 1 7 12 10 3 5 3 3 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 F1 F2 F3 Cl1 Cl2 Cl3 %FLAG CHARGE %FORMAT(5E16.8) 9.26421732E+00 6.27758235E+00 -3.40392564E+00 -3.40392564E+00 -3.10690215E+00 -2.40716583E+00 -1.60902909E+00 -1.60902909E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 2 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.63800000E+02 2.79000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.34400000E+00 1.78600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.62000000E+01 5.78000000E+01 7.13000000E+01 5.90000000E+01 5.42000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90956555E+00 1.92562259E+00 1.87029563E+00 1.91288168E+00 1.93783990E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.20000000E+00 1.55555556E-01 4.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 3.00000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 4.68919175E+05 2.06132451E+05 1.83982239E+06 8.31554535E+05 3.24095688E+06 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 3.91440521E+02 2.24268406E+02 1.11939599E+03 6.50308291E+02 1.85348706E+03 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 0 9 2 0 15 3 3 12 2 3 18 3 3 21 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 3 18 2 0 3 21 2 3 0 6 1 3 0 9 1 3 0 15 2 6 0 9 3 6 0 15 4 9 0 15 4 12 3 18 4 12 3 21 4 18 3 21 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 6 0 3 12 1 6 0 3 18 2 6 0 3 21 2 9 0 3 12 1 9 0 -3 12 2 9 0 3 18 2 9 0 3 21 2 15 0 3 12 2 15 0 3 18 3 15 0 3 21 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 6 7 8 4 5 6 7 8 5 6 7 8 6 7 8 7 8 8 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 f f f cl cl cl %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01