%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:30 %FLAG TITLE %FORMAT(20a4) mesitylene %FLAG POINTERS %FORMAT(10I8) 21 4 12 9 24 12 33 15 0 0 102 1 9 12 15 4 5 3 4 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -9.71248590E-01 -1.29378330E+00 -2.46547719E+00 -1.29378330E+00 -2.46547719E+00 -1.29378330E+00 -2.46547719E+00 -9.67604130E-01 -9.67604130E-01 7.89025590E-01 7.89025590E-01 7.89025590E-01 2.36343231E+00 2.36343231E+00 2.36343231E+00 7.89025590E-01 7.89025590E-01 7.89025590E-01 7.89025590E-01 7.89025590E-01 7.89025590E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 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 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 2 2 1 1 3 3 3 4 4 4 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 10 13 8 10 5 5 2 1 1 1 1 1 2 1 1 2 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) 3.23500000E+02 3.37300000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.51300000E+00 1.09200000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38400000E+01 4.69600000E+01 6.71800000E+01 4.84600000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.10539158E+00 1.92248100E+00 2.09387240E+00 2.09457053E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+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 0.00000000E+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) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.71708117E+04 8.61541883E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 6.55825601E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 1.26919150E+02 1.12529845E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 6 36 4 12 39 4 18 42 4 21 45 2 21 48 2 21 51 2 24 54 2 24 57 2 24 60 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 18 3 3 6 3 6 9 3 9 12 3 9 24 1 12 15 3 15 18 3 15 21 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 27 2 3 0 30 2 3 0 33 2 3 18 42 4 3 6 36 4 9 6 36 4 9 12 39 4 9 24 54 2 9 24 57 2 9 24 60 2 15 12 39 4 15 18 42 4 15 21 45 2 15 21 48 2 15 21 51 2 27 0 30 5 27 0 33 5 30 0 33 5 45 21 48 5 45 21 51 5 48 21 51 5 54 24 57 5 54 24 60 5 57 24 60 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 1 0 3 6 1 3 18 15 3 3 6 9 3 6 3 18 3 6 9 12 3 6 9 24 1 9 12 15 3 12 9 24 1 12 15 18 3 12 15 21 1 18 15 21 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 18 42 1 0 3 6 36 1 27 0 3 6 2 30 0 3 6 2 33 0 3 6 2 6 3 18 42 1 6 9 12 39 1 6 9 24 54 2 6 9 24 57 2 6 9 24 60 2 12 9 6 36 1 12 9 24 54 2 12 9 24 57 2 12 9 24 60 2 12 15 18 42 1 12 15 21 45 2 12 15 21 48 2 12 15 21 51 2 27 0 3 18 2 30 0 3 18 2 33 0 3 18 2 18 3 6 36 1 18 15 12 39 1 18 15 21 45 2 18 15 21 48 2 18 15 21 51 2 21 15 12 39 1 21 15 18 42 1 24 9 6 36 1 24 9 12 39 1 3 9 -6 -36 3 9 15 -12 -39 3 3 15 -18 -42 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 15 1 0 3 6 9 1 3 18 15 12 1 3 18 15 21 1 3 6 -9 12 1 3 6 9 24 1 6 3 18 15 1 6 9 -12 15 1 9 6 3 18 1 9 12 -15 18 1 9 12 15 21 1 15 12 9 24 1 0 3 -18 -6 3 24 6 -9 -12 3 21 12 -15 -18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 10 11 12 13 15 3 4 5 6 7 8 9 10 11 12 13 15 4 5 6 7 9 10 11 12 13 14 15 19 20 21 5 6 7 8 9 13 14 19 20 21 6 7 8 9 13 14 15 16 17 18 19 20 21 7 8 9 14 15 16 17 18 8 10 11 12 13 14 15 16 17 18 14 15 16 17 18 13 14 19 20 21 11 12 12 0 0 0 0 17 18 18 0 20 21 21 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 ca ca ca ca ca ca c3 c3 hc hc hc ha ha ha hc hc hc hc hc hc %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 %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 %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 %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 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+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 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-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