%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:33 %FLAG TITLE %FORMAT(20a4) benzaldehyde %FLAG POINTERS %FORMAT(10I8) 14 4 6 8 12 9 24 11 0 0 63 1 8 9 11 5 6 4 5 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 O1 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -1.79671878E+00 -2.64770019E+00 -1.42498386E+00 -3.60801540E+00 -1.42498386E+00 -2.64770019E+00 1.04942226E+01 -9.62501886E+00 2.46365496E+00 2.50374402E+00 2.63130012E+00 2.63130012E+00 2.50374402E+00 -5.28446700E-02 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 8 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 1.60000000E+01 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 1 1 1 1 1 1 2 3 3 3 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 9 8 5 4 1 2 1 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 3.49700000E+02 6.48000000E+02 3.10500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.21400000E+00 1.11230000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.46400000E+01 6.86700000E+01 4.65200000E+01 5.42800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.15443535E+00 2.00957296E+00 2.11062757E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.00000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 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 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 5.74393458E+05 3.79876399E+05 7.62451550E+04 4.77908183E+04 5.71629601E+03 6.37148278E+04 3.93690817E+04 4.64559155E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.55666448E+02 5.64885984E+02 1.04660679E+02 1.03580945E+02 1.85196588E+01 9.56748258E+01 9.40124296E+01 1.66953734E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 3 27 2 6 30 2 12 33 2 15 36 2 18 39 5 %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 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 36 2 0 3 27 2 3 0 24 2 3 6 30 2 6 3 27 2 9 6 30 2 9 12 33 2 9 18 39 5 12 15 36 2 15 0 24 2 15 12 33 2 21 18 39 6 %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 12 9 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 12 33 1 0 3 6 30 1 3 0 15 36 1 24 0 3 6 1 6 9 12 33 1 6 9 18 39 2 9 6 3 27 1 9 12 15 36 1 12 9 6 30 1 12 9 18 39 2 24 0 15 12 1 15 0 3 27 1 18 9 6 30 1 18 9 12 33 1 24 0 15 36 1 24 0 3 27 1 27 3 6 30 1 33 12 15 36 1 24 0 -15 -3 3 0 6 -3 -27 3 3 9 -6 -30 3 9 15 -12 -33 3 0 12 -15 -36 3 9 39 -18 -21 4 %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 12 9 18 21 2 15 12 9 18 1 18 6 -9 -12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 9 10 11 12 13 3 4 5 6 7 9 10 11 13 4 5 6 7 8 9 10 11 12 14 5 6 7 8 10 11 12 13 14 6 7 8 9 11 12 13 14 7 9 10 12 13 8 11 12 14 14 10 13 11 0 13 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 ca c o ha ha ha ha ha h4 %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 1.70000000E+00 1.50000000E+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 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