%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:22 %FLAG TITLE %FORMAT(20a4) 2,2,4-trimethylpentane %FLAG POINTERS %FORMAT(10I8) 26 2 18 7 38 10 58 15 0 0 141 1 7 10 15 2 3 5 2 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -1.72929627E+00 -1.05142671E+00 -1.72929627E+00 -1.18991619E+00 -8.83781550E-01 -1.60902909E+00 -1.60902909E+00 -1.60902909E+00 6.14091510E-01 6.14091510E-01 6.14091510E-01 9.23870610E-01 6.14091510E-01 6.14091510E-01 6.14091510E-01 6.45069420E-01 6.45069420E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 1 1 1 1 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 1.00800000E+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 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 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 15 11 22 15 13 12 11 3 2 1 5 2 1 1 1 1 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %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 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 0 30 2 3 33 2 6 36 2 6 39 2 6 42 2 9 45 2 9 48 2 15 51 2 15 54 2 15 57 2 18 60 2 18 63 2 18 66 2 21 69 2 21 72 2 21 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 1 9 12 1 12 15 1 12 18 1 12 21 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 33 2 3 0 24 2 3 0 27 2 3 0 30 2 3 6 36 2 3 6 39 2 3 6 42 2 3 9 45 2 3 9 48 2 6 3 33 2 9 3 33 2 12 9 45 2 12 9 48 2 12 15 51 2 12 15 54 2 12 15 57 2 12 18 60 2 12 18 63 2 12 18 66 2 12 21 69 2 12 21 72 2 12 21 75 2 24 0 27 3 24 0 30 3 27 0 30 3 36 6 39 3 36 6 42 3 39 6 42 3 45 9 48 3 51 15 54 3 51 15 57 3 54 15 57 3 60 18 63 3 60 18 66 3 63 18 66 3 69 21 72 3 69 21 75 3 72 21 75 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 3 9 12 1 6 3 9 1 9 12 15 1 9 12 18 1 9 12 21 1 15 12 18 1 15 12 21 1 18 12 21 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 36 1 0 3 6 39 1 0 3 6 42 1 0 3 9 45 1 0 3 9 48 1 24 0 3 6 1 27 0 3 6 1 30 0 3 6 1 6 3 9 45 1 6 3 9 48 1 24 0 3 9 1 27 0 3 9 1 30 0 3 9 1 9 3 6 36 1 9 3 6 39 1 9 3 6 42 1 9 12 15 51 1 9 12 15 54 1 9 12 15 57 1 9 12 18 60 1 9 12 18 63 1 9 12 18 66 1 9 12 21 69 1 9 12 21 72 1 9 12 21 75 1 12 9 3 33 1 15 12 9 45 1 15 12 9 48 1 15 12 18 60 1 15 12 18 63 1 15 12 18 66 1 15 12 21 69 1 15 12 21 72 1 15 12 21 75 1 18 12 9 45 1 18 12 9 48 1 18 12 15 51 1 18 12 15 54 1 18 12 15 57 1 18 12 21 69 1 18 12 21 72 1 18 12 21 75 1 21 12 9 45 1 21 12 9 48 1 21 12 15 51 1 21 12 15 54 1 21 12 15 57 1 21 12 18 60 1 21 12 18 63 1 21 12 18 66 1 24 0 3 33 5 27 0 3 33 5 30 0 3 33 5 33 3 6 36 5 33 3 6 39 5 33 3 6 42 5 33 3 9 45 5 33 3 9 48 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 0 3 -9 12 3 0 3 -9 12 4 3 9 12 15 2 3 9 -12 15 3 3 9 -12 15 4 3 9 12 18 2 3 9 -12 18 3 3 9 -12 18 4 3 9 12 21 2 3 9 -12 21 3 3 9 -12 21 4 6 3 9 12 2 6 3 -9 12 3 6 3 -9 12 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 9 10 11 12 13 14 15 16 17 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4 5 9 10 11 12 13 14 15 16 17 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 7 8 12 16 17 18 19 20 21 22 23 24 25 26 7 8 16 17 18 19 20 21 22 23 24 25 26 8 16 17 18 19 20 21 22 23 24 25 26 16 17 18 19 20 21 22 23 24 25 26 10 11 12 11 12 12 13 14 15 16 17 14 15 15 0 17 0 19 20 20 0 22 23 23 0 25 26 26 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 c3 c3 c3 c3 hc hc hc hc hc hc hc hc hc hc hc hc 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 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 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 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 1.30000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0