%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:35 %FLAG TITLE %FORMAT(20a4) 4-tert-butylphenol %FLAG POINTERS %FORMAT(10I8) 25 6 14 11 27 16 47 18 0 0 130 1 11 16 18 7 9 6 6 0 0 0 0 0 0 0 0 0 25 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.56529557E+00 -1.00222650E-01 -1.56529557E+00 -1.56529557E+00 -1.78942986E+00 -1.68920721E+00 -3.36565881E+00 2.18667600E+00 -3.36565881E+00 -1.68920721E+00 -9.09657216E+00 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 2.44361043E+00 2.55294423E+00 2.55294423E+00 2.44361043E+00 7.61692140E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 8 1 1 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 1.20100000E+01 1.60000000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 18 13 12 18 8 8 8 6 4 3 2 1 1 2 1 1 2 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.23500000E+02 4.78400000E+02 3.44300000E+02 3.86100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.51300000E+00 1.38700000E+00 1.08700000E+00 1.36200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 6.32500000E+01 4.63700000E+01 6.38400000E+01 6.71800000E+01 4.84600000E+01 6.98500000E+01 4.88500000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.95634040E+00 1.92073567E+00 2.10539158E+00 2.09387240E+00 2.09457053E+00 2.09334880E+00 1.91061275E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 0.00000000E+00 3.62500000E+00 1.55555556E-01 9.00000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 7.91544157E+05 7.01803794E+05 5.81803229E+05 9.71708117E+04 8.61541883E+04 6.82786631E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 6.00750218E+04 6.55825601E+03 5.71629601E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 6.93079947E+02 6.14502845E+02 6.99746810E+02 1.26919150E+02 1.12529845E+02 1.25287818E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 1.16187983E+02 2.00642027E+01 1.85196588E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 0 36 2 0 39 2 6 42 2 6 45 2 6 48 2 9 51 2 9 54 2 9 57 2 15 60 5 18 63 5 24 66 5 27 69 5 30 72 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 1 3 12 3 12 27 4 12 15 4 15 18 4 18 21 4 21 24 4 21 30 6 24 27 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 33 3 3 0 36 3 3 0 39 3 3 6 42 3 3 6 45 3 3 6 48 3 3 9 51 3 3 9 54 3 3 9 57 3 12 27 69 6 12 15 60 6 15 18 63 6 18 15 60 6 21 18 63 6 21 24 66 6 21 30 72 8 24 27 69 6 27 24 66 6 33 0 36 9 33 0 39 9 36 0 39 9 42 6 45 9 42 6 48 9 45 6 48 9 51 9 54 9 51 9 57 9 54 9 57 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 0 3 12 2 3 12 27 4 3 12 15 4 6 3 9 1 6 3 12 2 9 3 12 2 12 27 24 5 12 15 18 5 15 12 27 5 15 18 21 5 18 21 24 5 18 21 30 7 21 24 27 5 24 21 30 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 42 1 0 3 6 45 1 0 3 6 48 1 0 3 9 51 1 0 3 9 54 1 0 3 9 57 1 3 12 27 69 3 3 12 15 60 3 33 0 3 6 1 36 0 3 6 1 39 0 3 6 1 6 3 9 51 1 6 3 9 54 1 6 3 9 57 1 33 0 3 9 1 36 0 3 9 1 39 0 3 9 1 9 3 6 42 1 9 3 6 45 1 9 3 6 48 1 33 0 3 12 4 36 0 3 12 4 39 0 3 12 4 12 3 6 42 4 12 3 6 45 4 12 3 6 48 4 12 3 9 51 4 12 3 9 54 4 12 3 9 57 4 12 27 24 66 3 12 15 18 63 3 15 12 27 69 3 18 21 24 66 3 18 21 30 72 5 21 18 15 60 3 21 24 27 69 3 24 21 18 63 3 24 21 30 72 5 27 12 15 60 3 30 21 18 63 3 30 21 24 66 3 60 15 18 63 3 66 24 27 69 3 12 18 -15 -60 6 15 21 -18 -63 6 21 27 -24 -66 6 12 24 -27 -69 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 27 2 0 3 12 15 2 3 12 27 24 3 3 12 15 18 3 6 3 12 27 2 6 3 12 15 2 9 3 12 27 2 9 3 12 15 2 12 27 24 21 3 12 15 -18 21 3 15 12 27 24 3 15 18 -21 24 3 15 18 21 30 3 18 15 12 27 3 18 21 -24 27 3 27 24 21 30 3 15 27 -12 -3 6 18 24 -21 -30 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 10 12 13 14 15 16 17 18 19 20 3 4 5 6 7 9 10 12 13 14 15 16 17 18 19 20 21 24 4 5 6 10 12 13 14 15 16 17 18 19 20 5 6 10 12 13 14 15 16 17 18 19 20 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 7 8 9 10 11 21 22 24 8 9 10 11 21 22 23 25 9 10 11 21 22 23 24 25 10 11 22 23 24 25 11 21 23 24 22 23 25 13 14 14 0 16 17 17 0 19 20 20 0 22 0 24 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) c3 c3 c3 c3 ca ca ca ca ca ca oh hc hc hc hc hc hc hc hc hc ha ha ha ha ho %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 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 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 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 1.30000000E+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 1.30000000E+00 8.00000000E-01 %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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0