%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:58 %FLAG TITLE %FORMAT(20a4) 1,2,3,4,6,7,8,9-octachlorodiben %FLAG POINTERS %FORMAT(10I8) 22 3 0 24 0 38 0 68 0 0 110 1 24 38 68 3 4 3 3 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 Cl1 Cl2 Cl3 Cl4 O1 C7 C8 C9 C10 C11 C12 Cl5 Cl6 Cl7 Cl8 O2 %FLAG CHARGE %FORMAT(5E16.8) 1.44502839E+00 1.44685062E+00 5.86758060E-01 4.02712830E-01 4.02712830E-01 5.86758060E-01 -2.60578890E-01 -4.55557500E-01 -4.55557500E-01 -2.60578890E-01 -3.43854801E+00 1.44685062E+00 1.44685062E+00 5.86758060E-01 4.02712830E-01 4.02712830E-01 5.86758060E-01 -2.60578890E-01 -4.55557500E-01 -4.55557500E-01 -2.60578890E-01 -3.43854801E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 17 17 17 17 8 6 6 6 6 6 6 17 17 17 17 8 %FLAG MASS %FORMAT(5E16.8) 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 1.60000000E+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 1.60000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 2 3 1 1 1 1 1 1 2 2 2 2 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 9 7 6 6 2 1 1 1 7 9 8 7 7 5 4 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) 4.78400000E+02 3.72400000E+02 3.22800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.37300000E+00 1.72900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 5.85200000E+01 6.33100000E+01 6.97900000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.08392402E+00 2.09352334E+00 2.08043336E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 1.63123475E+06 3.24095688E+06 5.57281136E+05 1.11729277E+06 3.61397723E+05 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 9.92485818E+02 1.85348706E+03 5.19163331E+02 9.73951183E+02 4.95732238E+02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 63 2 0 3 1 3 6 1 3 30 2 6 9 1 6 27 3 9 12 1 9 24 3 12 15 1 12 21 3 15 18 3 30 33 2 33 48 1 33 36 1 36 39 1 36 63 2 39 42 1 39 60 3 42 45 1 42 57 3 45 48 1 45 54 3 48 51 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 15 18 2 0 63 36 3 0 3 6 1 0 3 30 4 3 0 15 1 3 0 63 4 3 6 9 1 3 6 27 2 3 30 33 3 6 3 30 4 6 9 12 1 6 9 24 2 9 6 27 2 9 12 15 1 9 12 21 2 12 9 24 2 12 15 18 2 15 0 63 4 15 12 21 2 30 33 48 4 30 33 36 4 33 48 45 1 33 48 51 2 33 36 39 1 33 36 63 4 36 33 48 1 36 39 42 1 36 39 60 2 39 36 63 4 39 42 45 1 39 42 57 2 42 39 60 2 42 45 48 1 42 45 54 2 45 42 57 2 45 48 51 2 48 45 54 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 15 12 21 1 0 63 36 33 2 0 63 36 39 2 0 3 -6 9 1 0 3 6 27 1 0 3 -30 33 2 3 0 15 12 1 3 0 15 18 1 3 0 63 36 2 3 6 -9 12 1 3 6 9 24 1 3 30 33 48 2 3 30 -33 36 2 15 0 3 6 1 63 0 3 6 1 6 3 30 33 2 6 9 -12 15 1 6 9 12 21 1 9 6 3 30 1 9 12 15 18 1 12 9 6 27 1 63 0 15 12 1 15 0 63 36 2 15 0 3 30 1 15 12 9 24 1 63 0 15 18 1 18 15 12 21 1 21 12 9 24 1 24 9 6 27 1 27 6 3 30 1 63 0 3 30 1 30 33 48 45 1 30 33 48 51 1 30 33 36 39 1 30 33 -36 63 1 33 48 45 42 1 33 48 45 54 1 33 36 -39 42 1 33 36 39 60 1 36 33 48 45 1 36 33 48 51 1 36 39 -42 45 1 36 39 42 57 1 39 36 33 48 1 39 42 -45 48 1 39 42 45 54 1 42 39 36 63 1 42 45 48 51 1 45 42 39 60 1 48 33 36 63 1 48 45 42 57 1 51 48 45 54 1 54 45 42 57 1 57 42 39 60 1 60 39 36 63 1 63 0 -15 -3 3 0 6 -3 -30 3 3 9 -6 -27 3 6 12 -9 -24 3 9 15 -12 -21 3 0 12 -15 -18 3 36 48 -33 -30 3 33 39 -36 -63 3 36 42 -39 -60 3 39 45 -42 -57 3 42 48 -45 -54 3 33 45 -48 -51 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 10 11 12 13 14 22 3 4 5 6 7 9 10 11 12 13 17 22 4 5 6 8 9 10 11 12 22 5 6 7 8 9 10 11 6 7 8 9 10 22 7 8 9 11 13 22 8 22 9 10 11 12 13 14 16 17 18 22 13 14 15 16 17 18 19 21 22 14 15 16 17 18 20 21 22 15 16 17 19 20 21 22 16 17 18 19 20 21 22 17 18 19 20 21 18 19 20 22 19 20 21 22 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 cl cl cl cl os ca ca ca ca ca ca cl cl cl cl os %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 1.50000000E+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 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 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 8.50000000E-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 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0