%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:13 %FLAG TITLE %FORMAT(20a4) triethyl %FLAG POINTERS %FORMAT(10I8) 26 6 15 10 33 12 42 18 0 0 118 1 10 12 18 6 9 7 6 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 P1 O2 O3 C3 C4 O4 C5 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 %FLAG CHARGE %FORMAT(5E16.8) -2.31969879E+00 3.11965776E+00 -1.04978670E+01 2.93688809E+01 -1.46069957E+01 -1.04978670E+01 3.11965776E+00 -2.31969879E+00 -1.04978670E+01 3.11965776E+00 -2.31969879E+00 9.14759460E-01 9.14759460E-01 9.14759460E-01 1.01862657E+00 1.01862657E+00 1.01862657E+00 1.01862657E+00 9.14759460E-01 9.14759460E-01 9.14759460E-01 1.01862657E+00 1.01862657E+00 9.14759460E-01 9.14759460E-01 9.14759460E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 15 8 8 6 6 8 6 6 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 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 4 2 1 1 2 1 1 5 5 5 6 6 6 6 5 5 5 6 6 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 11 13 4 9 7 5 7 6 5 4 3 2 1 1 4 3 2 1 1 4 3 2 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 3.01500000E+02 3.35900000E+02 3.42500000E+02 4.87700000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.60200000E+00 1.48100000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.77800000E+01 4.63600000E+01 4.63700000E+01 7.84800000E+01 5.08400000E+01 4.40100000E+01 4.53700000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.92108473E+00 1.92073567E+00 2.05948940E+00 1.89926811E+00 2.02615360E+00 1.77622234E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.83333333E-01 8.00000000E-01 1.20000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 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 2.00000000E+00 2.00000000E+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 6.28541240E+05 3.61397723E+05 2.54188684E+06 1.58759528E+06 6.02589390E+06 6.47841731E+05 3.70622491E+05 1.64263766E+06 3.79876399E+05 9.71708117E+04 5.33379252E+04 2.54238516E+05 5.44261042E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 1.81087383E+05 3.69471530E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.22636552E+03 1.08210555E+03 2.19561270E+03 6.26720080E+02 5.29252520E+02 1.16041466E+03 5.64885984E+02 1.26919150E+02 1.04986921E+02 2.38716853E+02 1.11805549E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 2.01468199E+02 9.21192136E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 0 36 2 0 39 2 3 42 4 3 45 4 18 48 4 18 51 4 21 54 2 21 57 2 21 60 2 27 63 4 27 66 4 30 69 2 30 72 2 30 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 5 9 12 6 9 15 5 9 24 5 15 18 3 18 21 1 24 27 3 27 30 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 42 2 0 3 45 2 3 0 33 3 3 0 36 3 3 0 39 3 6 3 42 5 6 3 45 5 15 18 48 5 15 18 51 5 18 21 54 3 18 21 57 3 18 21 60 3 21 18 48 2 21 18 51 2 24 27 63 5 24 27 66 5 27 30 69 3 27 30 72 3 27 30 75 3 30 27 63 2 30 27 66 2 33 0 36 8 33 0 39 8 36 0 39 8 42 3 45 9 48 18 51 9 54 21 57 8 54 21 60 8 57 21 60 8 63 27 66 9 69 30 72 8 69 30 75 8 72 30 75 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 6 9 12 6 6 9 15 7 6 9 24 7 9 15 18 4 9 24 27 4 12 9 15 6 12 9 24 6 15 9 24 7 15 18 21 1 24 27 30 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 33 0 3 6 5 33 0 -3 6 6 36 0 3 6 5 36 0 -3 6 6 39 0 3 6 5 39 0 -3 6 6 9 6 3 42 1 9 6 3 45 1 9 15 18 48 1 9 15 18 51 1 9 24 27 63 1 9 24 27 66 1 15 18 21 54 5 15 18 -21 54 6 15 18 21 57 5 15 18 -21 57 6 15 18 21 60 5 15 18 -21 60 6 24 27 30 69 5 24 27 -30 69 6 24 27 30 72 5 24 27 -30 72 6 24 27 30 75 5 24 27 -30 75 6 33 0 3 42 7 33 0 3 45 7 36 0 3 42 7 36 0 3 45 7 39 0 3 42 7 39 0 3 45 7 48 18 21 54 7 48 18 21 57 7 48 18 21 60 7 51 18 21 54 7 51 18 21 57 7 51 18 21 60 7 63 27 30 69 7 63 27 30 72 7 63 27 30 75 7 66 27 30 69 7 66 27 30 72 7 66 27 30 75 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 3 6 9 12 2 3 6 9 15 3 3 6 -9 15 4 3 6 9 24 3 3 6 -9 24 4 6 9 15 18 3 6 9 -15 18 4 6 9 24 27 3 6 9 -24 27 4 9 15 18 21 1 9 24 27 30 1 12 9 15 18 2 12 9 24 27 2 15 9 24 27 3 15 9 -24 27 4 18 15 9 24 3 18 15 -9 24 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 12 13 14 15 16 3 4 5 6 9 12 13 14 15 16 4 5 6 7 9 10 12 13 14 15 16 5 6 7 8 9 10 11 15 16 17 18 22 23 6 7 9 10 7 8 9 10 17 18 19 20 21 8 9 17 18 19 20 21 17 18 19 20 21 10 11 22 23 24 25 26 11 22 23 24 25 26 22 23 24 25 26 13 14 15 16 14 15 16 15 16 16 0 18 19 20 21 19 20 21 20 21 21 0 23 24 25 26 24 25 26 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 os p5 o os c3 c3 os c3 c3 hc hc hc h1 h1 h1 h1 hc hc hc h1 h1 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 1.50000000E+00 1.85000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.60000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-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