%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:16 %FLAG TITLE %FORMAT(20a4) 1,2,4,5-tetrachloro-3-(3,4-dich %FLAG POINTERS %FORMAT(10I8) 22 3 4 19 8 28 19 45 0 0 109 1 19 28 45 5 8 3 4 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 Cl1 Cl2 Cl3 Cl4 Cl5 Cl6 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) -1.66916268E+00 -2.18303154E+00 4.82890950E-01 2.71512270E-01 -1.59809571E+00 -8.41870260E-01 -3.71734920E-01 6.06802590E-01 3.55334850E-01 -1.90787481E+00 3.55334850E-01 6.06802590E-01 -7.52580990E-01 -9.31159530E-01 -9.31159530E-01 -7.52580990E-01 -1.15529382E+00 -1.16622720E+00 2.74610061E+00 2.81534535E+00 2.90827908E+00 3.11419107E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 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 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 9 8 7 8 11 11 8 7 7 5 4 1 1 2 1 2 1 1 1 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) 4.61800000E+02 4.78400000E+02 3.44300000E+02 3.22800000E+02 3.46500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.39800000E+00 1.38700000E+00 1.08700000E+00 1.72900000E+00 1.49000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71100000E+01 6.40900000E+01 6.71800000E+01 4.84600000E+01 6.71600000E+01 5.85200000E+01 4.79400000E+01 5.81900000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.06524899E+00 2.11411823E+00 2.09387240E+00 2.09457053E+00 2.07816443E+00 2.08392402E+00 2.11324556E+00 2.09980652E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.00000000E+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 3.14159400E+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 1.63123475E+06 3.24095688E+06 7.62451550E+04 1.54217681E+05 5.71629601E+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 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 54 3 3 57 3 12 60 3 27 63 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 2 3 6 2 6 9 2 6 51 4 9 12 2 9 48 4 12 15 1 15 18 5 18 33 1 18 21 1 21 24 2 21 45 4 24 27 2 24 42 4 27 30 2 30 33 2 30 39 4 33 36 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 57 4 3 0 54 4 6 3 57 4 9 12 60 4 15 0 54 7 15 12 60 7 24 27 63 4 30 27 63 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 15 18 2 0 3 6 3 3 0 15 5 3 6 9 3 3 6 51 6 6 9 12 3 6 9 48 6 9 6 51 6 9 12 15 5 12 9 48 6 12 15 18 2 15 18 33 2 15 18 21 2 18 33 30 5 18 33 36 8 18 21 24 5 18 21 45 8 21 18 33 1 21 24 27 3 21 24 42 6 24 21 45 6 24 27 30 3 27 24 42 6 27 30 33 3 27 30 39 6 30 33 36 6 33 30 39 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 12 60 1 54 0 3 6 1 6 9 12 60 1 9 6 3 57 1 54 0 15 12 1 15 0 3 57 1 54 0 15 18 1 18 15 12 60 1 21 24 27 63 1 33 30 27 63 1 39 30 27 63 1 42 24 27 63 1 48 9 12 60 1 51 6 3 57 1 54 0 3 57 1 54 0 -15 -3 3 0 6 -3 -57 3 9 15 -12 -60 3 24 30 -27 -63 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 15 18 33 2 0 15 18 21 2 0 3 -6 9 1 0 3 6 51 1 3 0 15 12 1 3 0 15 18 1 3 6 -9 12 1 3 6 9 48 1 15 0 3 6 1 6 9 -12 15 1 9 12 15 18 1 12 9 6 51 1 12 15 18 33 2 12 15 18 21 2 15 12 9 48 1 15 18 33 30 1 15 18 33 36 1 15 18 21 24 1 15 18 21 45 1 18 33 30 27 1 18 33 30 39 1 18 21 -24 27 1 18 21 24 42 1 21 18 33 30 1 21 18 33 36 1 21 24 -27 30 1 24 21 18 33 1 24 27 -30 33 1 24 27 30 39 1 27 24 21 45 1 27 30 33 36 1 30 27 24 42 1 33 18 21 45 1 36 33 30 39 1 42 24 21 45 1 48 9 6 51 1 3 9 -6 -51 3 6 12 -9 -48 3 0 12 -15 -18 3 21 33 -18 -15 3 24 45 -21 -18 3 21 27 -24 -42 3 27 33 -30 -39 3 30 36 -33 -18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 12 18 19 20 21 3 4 5 6 7 17 18 19 20 4 5 6 17 18 19 20 21 5 6 7 17 18 20 21 6 7 8 12 17 18 19 21 7 8 9 11 12 13 16 17 19 20 21 8 9 10 11 12 13 14 15 16 19 21 9 10 11 12 13 15 16 22 10 11 12 14 15 16 22 11 12 13 14 15 16 22 12 13 14 15 22 13 14 16 22 14 22 16 22 0 18 21 20 20 0 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 cp cp ca ca ca ca ca cl cl cl cl cl cl 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 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 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 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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+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 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0