%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:27 %FLAG TITLE %FORMAT(20a4) 1,1,2,2-tetrachloroethane %FLAG POINTERS %FORMAT(10I8) 8 3 2 5 6 6 5 8 0 0 29 1 5 6 8 3 4 3 3 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 Cl1 Cl2 Cl3 Cl4 H1 H2 %FLAG CHARGE %FORMAT(5E16.8) 2.22494283E+00 2.22494283E+00 -2.14658694E+00 -2.14658694E+00 -2.14658694E+00 -2.14658694E+00 2.06640882E+00 2.06640882E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 17 17 17 17 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 2 2 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 2.79000000E+02 3.26400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.78600000E+00 1.10000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.78500000E+01 4.60200000E+01 5.42300000E+01 4.04400000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92562259E+00 1.94761375E+00 1.93783990E+00 1.86994656E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.50000000E-01 0.00000000E+00 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+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 1.83982239E+06 3.24095688E+06 4.68930885E+04 8.47352633E+04 1.32801250E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.11939599E+03 1.85348706E+03 8.81685417E+01 1.47859240E+02 9.13231543E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 3 3 21 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 12 2 0 15 2 3 6 2 3 9 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 2 3 0 18 2 6 3 21 4 9 3 21 4 12 0 18 4 15 0 18 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 3 0 12 1 3 0 15 1 6 3 9 3 12 0 15 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 18 0 3 6 3 18 0 3 9 3 12 0 3 21 3 15 0 3 21 3 18 0 3 21 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 0 3 6 1 12 0 -3 6 2 15 0 3 6 1 15 0 -3 6 2 12 0 3 9 1 12 0 -3 9 2 15 0 3 9 1 15 0 -3 9 2 %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 cl cl cl cl h2 h2 %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 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 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0