%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:03 %FLAG TITLE %FORMAT(20a4) nitrobenzene %FLAG POINTERS %FORMAT(10I8) 14 4 5 9 10 11 21 13 0 0 63 1 9 11 13 4 5 3 4 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 N1 O1 O2 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -1.60720686E+00 -2.54565531E+00 -1.22818302E+00 -3.20712480E+00 -1.22818302E+00 -2.54565531E+00 5.69446875E+00 -3.79934955E+00 -3.79934955E+00 2.62947789E+00 2.70236709E+00 3.11601330E+00 3.11601330E+00 2.70236709E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 7 8 8 1 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 1.40100000E+01 1.60000000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 3 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 9 8 5 4 1 1 2 1 1 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) 4.78400000E+02 3.44300000E+02 3.22600000E+02 7.61200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.46800000E+00 1.21900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.68800000E+01 6.87400000E+01 7.71500000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.08636748E+00 2.06123473E+00 2.18393143E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 6.00000000E-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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 8.82619071E+05 9.44293233E+05 5.74393458E+05 6.06829342E+05 3.79876399E+05 7.62451550E+04 7.91627154E+04 4.77908183E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 5.55666448E+02 6.77220874E+02 5.64885984E+02 1.04660679E+02 1.26451907E+02 1.03580945E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 12 36 2 15 39 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 12 1 9 18 3 12 15 1 18 21 4 18 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 39 2 0 3 30 2 3 0 27 2 3 6 33 2 6 3 30 2 9 6 33 2 9 12 36 2 12 15 39 2 15 0 27 2 15 12 36 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 1 6 9 12 1 6 9 18 3 9 12 15 1 9 18 21 4 9 18 24 4 12 9 18 3 21 18 24 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 12 36 1 0 3 6 33 1 3 0 15 39 1 27 0 3 6 1 6 9 12 36 1 9 6 3 30 1 9 12 15 39 1 12 9 6 33 1 27 0 15 12 1 15 0 3 30 1 18 9 6 33 1 18 9 12 36 1 27 0 15 39 1 27 0 3 30 1 30 3 6 33 1 36 12 15 39 1 27 0 -15 -3 3 0 6 -3 -30 3 3 9 -6 -33 3 9 15 -12 -36 3 0 12 -15 -39 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 3 -6 9 1 3 0 15 12 1 3 6 -9 12 1 3 6 9 18 1 15 0 3 6 1 6 9 -12 15 1 6 9 18 21 2 6 9 18 24 2 12 9 18 21 2 12 9 18 24 2 15 12 9 18 1 6 12 -9 -18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 10 11 12 13 14 3 4 5 6 7 10 11 12 14 4 5 6 7 8 9 10 11 12 13 5 6 7 8 9 11 12 13 14 6 7 8 9 10 12 13 14 7 10 11 13 14 8 9 12 13 9 0 11 14 12 0 14 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 no o o ha ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+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 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0