BatchMin V5.5 1K Starting Time 9-Apr-99 09:17:29 Input filename: MMFF94s_bmin.mmd Output filename: MMFF94s_bmin.mmd_opt Turning on debug switch 601 Turning on debug switch 3 Atom-type file: /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/atom.typ Force field: /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/f10.fld BMFF_SERVER = /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/R10 BMFF process: /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/R10/mmff_setup -mmffs MMFF (Merck Molecular Force Field) parameters are being taken from directory: /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/f10/ *** This calculation will use the MMFF94S force field *** (promotes planarity at delocalized trigonal nitrogens) (preferred for comparison with crystal structures) Supplementary parameter file: /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/f10/MMFFSUP.PAR 99 ATOM-TYPE DEFINITIONS READ FROM MMFFDEF.PAR 95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR 212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR 58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR 102 MMFF HYDROGEN SYMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR 45 MMFF AROMATIC SYMBOLIC TYPE DEFINITIONS READ FROM MMFFAROM.PAR 99 VDW PARAMETERS READ FROM MMFFVDW.PAR 493 BOND STRETCHING PARAMETERS READ FROM MMFFBOND.PAR 498 BOND-INCREMENT CHARGES READ FROM MMFFCHG.PAR 98 PARTIAL-BOND-INCREMENT CHARGES READ FROM MMFFPBCI.PAR 2342 ANGLE-BENDING PARAMETERS READ FROM MMFFANG.PAR 282 STRETCH-BEND PARAMETERS READ FROM MMFFSTBN.PAR 30 DEFAULT STRETCH-BEND PARAMETERS READ FROM MMFFDFSB.PAR 117 OUT-OF-PLANE PARAMETERS READ FROM MMFFSOOP.PAR 926 TORSION PARAMETERS READ FROM MMFFSTOR.PAR End of .fld file encountered Read 25 atoms. Structure name, if any, appears on next line: [AMPTRB10,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 ALSO RECOGNIZED AS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 3 Numbers of high, medium and low quality bend parameters = 31 0 11 Numbers of high, medium and low quality torsion parameters = 9 0 43 Interactions examined: 120 of 120 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.169584991339D+02 -0.1695850E+02 0.77E-06 0.46E-07 Stretch = 0.295266931588D+01 0.2952669E+01 0.66E-07 0.22E-07 Bend = 0.158622115417D+02 0.1586221E+02 0.22E-05 0.14E-06 Proper Torsion = 0.364657113242D+01 0.3646571E+01 0.21E-06 0.58E-07 Out-of-Plane = 0.294394939203D+00 0.2943949E+00 0.93E-09 0.32E-08 Stretch-bend = 0.760784481694D-01 0.7607856E-01 0.11E-06 0.14E-05 Electrostatic = -0.662399451504D+02 -0.6623994E+02 0.83E-05 0.13E-06 Van der Waals = 0.264495206391D+02 0.2644952E+02 0.53E-06 0.20E-07 Total Energy = -16.959 kcal/mol Read 59 atoms. Structure name, if any, appears on next line: [BEWCUB,59,59,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 50 3 8 Numbers of high, medium and low quality bend parameters = 71 1 32 Numbers of high, medium and low quality torsion parameters = 60 0 79 Interactions examined: 304 of 304 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.603932986565D+02 0.6039329E+02 0.72E-05 0.12E-06 Stretch = 0.452682241218D+01 0.4526822E+01 0.32E-06 0.71E-07 Bend = 0.222407964532D+02 0.2224079E+02 0.51E-05 0.23E-06 Proper Torsion = 0.241851426254D+02 0.2418514E+02 0.20E-05 0.83E-07 Out-of-Plane = 0.311334426909D+01 0.3113345E+01 0.64E-06 0.21E-06 Stretch-bend = 0.239230384219D+00 0.2392328E+00 0.24E-05 0.10E-04 Electrostatic = -0.411780579122D+02 -0.4117806E+02 0.71E-06 0.17E-07 Van der Waals = 0.472660204245D+02 0.4726602E+02 0.25E-05 0.53E-07 Total Energy = 60.393 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [BEWKUJ04,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 4 atoms --- -- O #3 is doubly bonded to atom S #1 -- O #2 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 21 4 4 Numbers of high, medium and low quality bend parameters = 29 7 10 Numbers of high, medium and low quality torsion parameters = 34 8 21 Interactions examined: 138 of 138 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.372156199160D+01 -0.3721571E+01 0.87E-05 0.23E-05 Stretch = 0.356739505786D+01 0.3567395E+01 0.15E-06 0.43E-07 Bend = 0.128259497907D+02 0.1282594E+02 0.87E-05 0.68E-06 Proper Torsion = 0.354539315410D+01 0.3545393E+01 0.64E-06 0.18E-06 Out-of-Plane = 0.489229495130D+00 0.4892296E+00 0.12E-06 0.25E-06 Stretch-bend = -0.112998583284D+01 -0.1129986E+01 0.57E-06 0.51E-06 Electrostatic = -0.598671823276D+02 -0.5986718E+02 0.14E-05 0.23E-07 Van der Waals = 0.368476386710D+02 0.3684764E+02 0.15E-05 0.41E-07 Total Energy = -3.722 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [BIPDEJ02,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 1 1 Numbers of high, medium and low quality bend parameters = 36 1 6 Numbers of high, medium and low quality torsion parameters = 43 0 20 Interactions examined: 130 of 130 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.707196771465D+02 -0.7071967E+02 0.40E-05 0.56E-07 Stretch = 0.116490928028D+01 0.1164909E+01 0.37E-07 0.32E-07 Bend = 0.828626686713D+01 0.8286273E+01 0.61E-05 0.74E-06 Proper Torsion = 0.186463889438D+01 0.1864639E+01 0.89E-07 0.48E-07 Out-of-Plane = 0.496054206009D-02 0.4960542E-02 0.45E-09 0.90E-07 Stretch-bend = 0.598960129117D-01 0.5989584E-01 0.17E-06 0.28E-05 Electrostatic = -0.987765601576D+02 -0.9877656E+02 0.22E-05 0.23E-07 Van der Waals = 0.166762114144D+02 0.1667621E+02 0.10E-05 0.61E-07 Total Energy = -70.720 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [BIYBIU10,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 8 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 0 0 Numbers of high, medium and low quality bend parameters = 38 0 2 Numbers of high, medium and low quality torsion parameters = 50 0 10 Interactions examined: 125 of 125 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.507667596645D+02 0.5076676E+02 0.17E-05 0.33E-07 Stretch = 0.332021856265D+01 0.3320218E+01 0.48E-06 0.14E-06 Bend = 0.402894774471D+01 0.4028950E+01 0.25E-05 0.61E-06 Proper Torsion = 0.754000104102D+01 0.7540000E+01 0.16E-05 0.21E-06 Out-of-Plane = 0.266221060352D-06 0.2662210E-06 0.24E-13 0.90E-07 Stretch-bend = -0.332569297761D+00 -0.3325692E+00 0.56E-07 0.17E-06 Electrostatic = 0.498613570653D+01 0.4986135E+01 0.22E-06 0.45E-07 Van der Waals = 0.312240256411D+02 0.3122403E+02 0.85E-07 0.27E-08 Total Energy = 50.767 kcal/mol Read 37 atoms. Structure name, if any, appears on next line: [BODKOU,37,37,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 31 0 6 Numbers of high, medium and low quality bend parameters = 37 0 21 Numbers of high, medium and low quality torsion parameters = 13 0 50 Interactions examined: 158 of 158 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.247870417047D+02 0.2478704E+02 0.48E-05 0.19E-06 Stretch = 0.199384767074D+01 0.1993847E+01 0.30E-06 0.15E-06 Bend = 0.142592402690D+02 0.1425924E+02 0.12E-06 0.83E-08 Proper Torsion = 0.349614945654D+01 0.3496147E+01 0.21E-05 0.59E-06 Out-of-Plane = 0.190892120757D+00 0.1908921E+00 0.94E-08 0.49E-07 Stretch-bend = 0.467253342067D+00 0.4672525E+00 0.85E-06 0.18E-05 Electrostatic = -0.433574804805D+01 -0.4335748E+01 0.15E-06 0.34E-07 Van der Waals = 0.871540689365D+01 0.8715407E+01 0.48E-06 0.55E-07 Total Energy = 24.787 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [BUYTIY10,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 1 3 Numbers of high, medium and low quality bend parameters = 44 0 13 Numbers of high, medium and low quality torsion parameters = 51 0 38 Interactions examined: 179 of 179 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.124431514371D+03 0.1244315E+03 0.34E-05 0.28E-07 Stretch = 0.214490740336D+01 0.2144907E+01 0.71E-07 0.33E-07 Bend = 0.385102194784D+02 0.3851022E+02 0.96E-07 0.25E-08 Proper Torsion = 0.143801816987D+02 0.1438018E+02 0.13E-05 0.93E-07 Out-of-Plane = 0.397690862903D+00 0.3976909E+00 0.49E-09 0.12E-08 Stretch-bend = -0.767266340923D+00 -0.7672654E+00 0.90E-06 0.12E-05 Electrostatic = 0.607200655744D+02 0.6072007E+02 0.33E-05 0.55E-07 Van der Waals = 0.904571569443D+01 0.9045715E+01 0.36E-06 0.40E-07 Total Energy = 124.432 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [BUYTOE10,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 1 3 Numbers of high, medium and low quality bend parameters = 43 0 14 Numbers of high, medium and low quality torsion parameters = 51 0 38 Interactions examined: 179 of 179 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.145005148324D+03 0.1450052E+03 0.91E-05 0.63E-07 Stretch = 0.259866448850D+01 0.2598665E+01 0.27E-06 0.10E-06 Bend = 0.462270475350D+02 0.4622706E+02 0.15E-04 0.32E-06 Proper Torsion = 0.127300683065D+02 0.1273007E+02 0.85E-06 0.67E-07 Out-of-Plane = 0.434686544381D-01 0.4346866E-01 0.28E-09 0.65E-08 Stretch-bend = -0.134561081892D+01 -0.1345612E+01 0.87E-06 0.65E-06 Electrostatic = 0.757951466672D+02 0.7579514E+02 0.35E-05 0.47E-07 Van der Waals = 0.895636349090D+01 0.8956363E+01 0.77E-06 0.86E-07 Total Energy = 145.005 kcal/mol Read 38 atoms. Structure name, if any, appears on next line: [BUYXEY10,38,38,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 37 0 0 Numbers of high, medium and low quality bend parameters = 65 0 0 Numbers of high, medium and low quality torsion parameters = 81 0 4 Interactions examined: 187 of 187 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.276707974272D+00 -0.2767078E+00 0.21E-06 0.74E-06 Stretch = 0.275088459847D+01 0.2750885E+01 0.65E-06 0.24E-06 Bend = 0.499861070388D+01 0.4998613E+01 0.22E-05 0.44E-06 Proper Torsion = 0.617937359087D+01 0.6179371E+01 0.27E-05 0.44E-06 Out-of-Plane = 0.207991313080D+00 0.2079913E+00 0.38E-08 0.18E-07 Stretch-bend = 0.542933955785D+00 0.5429338E+00 0.13E-06 0.25E-06 Electrostatic = -0.326016887316D+02 -0.3260169E+02 0.35E-06 0.11E-07 Van der Waals = 0.176451865952D+02 0.1764519E+02 0.11E-05 0.64E-07 Total Energy = -0.277 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [BYITOT02,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 26 0 3 Numbers of high, medium and low quality bend parameters = 37 0 11 Numbers of high, medium and low quality torsion parameters = 32 0 31 Interactions examined: 140 of 140 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.279165095829D+02 0.2791651E+02 0.19E-05 0.67E-07 Stretch = 0.289871052949D+01 0.2898710E+01 0.28E-06 0.96E-07 Bend = 0.697106352453D+01 0.6971064E+01 0.57E-06 0.81E-07 Proper Torsion = 0.162465650698D+01 0.1624655E+01 0.13E-05 0.78E-06 Out-of-Plane = 0.385093347430D+00 0.3850934E+00 0.14E-07 0.36E-07 Stretch-bend = 0.798722568411D+00 0.7987227E+00 0.12E-06 0.15E-06 Electrostatic = -0.176508770598D+02 -0.1765088E+02 0.61E-07 0.34E-08 Van der Waals = 0.328891401659D+02 0.3288914E+02 0.92E-06 0.28E-07 Total Energy = 27.917 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [CALXES20,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 26 0 0 Numbers of high, medium and low quality bend parameters = 43 0 2 Numbers of high, medium and low quality torsion parameters = 47 0 9 Interactions examined: 127 of 127 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.325218633236D+02 -0.3252186E+02 0.51E-05 0.16E-06 Stretch = 0.292086732381D+01 0.2920867E+01 0.12E-06 0.41E-07 Bend = 0.947752465771D+01 0.9477524E+01 0.85E-06 0.90E-07 Proper Torsion = 0.143690384071D+02 0.1436904E+02 0.11E-05 0.79E-07 Out-of-Plane = 0.411108556608D+01 0.4111086E+01 0.15E-06 0.37E-07 Stretch-bend = 0.780895063174D-01 0.7808929E-01 0.22E-06 0.28E-05 Electrostatic = -0.900782567867D+02 -0.9007825E+02 0.21E-05 0.23E-07 Van der Waals = 0.265997880021D+02 0.2659979E+02 0.12E-05 0.47E-07 Total Energy = -32.522 kcal/mol Read 50 atoms. Structure name, if any, appears on next line: [CEFMEN,50,50,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 45 0 8 Numbers of high, medium and low quality bend parameters = 53 0 35 Numbers of high, medium and low quality torsion parameters = 20 0 98 Interactions examined: 259 of 259 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.343289277966D+02 0.3432893E+02 0.17E-05 0.50E-07 Stretch = 0.446041587723D+01 0.4460415E+01 0.99E-06 0.22E-06 Bend = 0.321189468466D+02 0.3211895E+02 0.46E-05 0.14E-06 Proper Torsion = 0.974699079519D+01 0.9746990E+01 0.59E-06 0.61E-07 Out-of-Plane = 0.447230034637D+00 0.4472300E+00 0.23E-07 0.52E-07 Stretch-bend = -0.375705902453D+00 -0.3757055E+00 0.39E-06 0.10E-05 Electrostatic = -0.401272039970D+02 -0.4012720E+02 0.90E-06 0.22E-07 Van der Waals = 0.280582541424D+02 0.2805825E+02 0.10E-06 0.35E-08 Total Energy = 34.329 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [CEWVIJ10,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 0 2 Numbers of high, medium and low quality bend parameters = 47 0 8 Numbers of high, medium and low quality torsion parameters = 41 0 34 Interactions examined: 161 of 161 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.124210385568D+03 -0.1242104E+03 0.13E-04 0.10E-06 Stretch = 0.266006520224D+01 0.2660065E+01 0.21E-06 0.79E-07 Bend = 0.660942437669D+01 0.6609425E+01 0.21E-06 0.32E-07 Proper Torsion = -0.895867279879D+01 -0.8958673E+01 0.28E-06 0.31E-07 Out-of-Plane = 0.388949026276D-03 0.3889490E-03 0.23E-10 0.58E-07 Stretch-bend = -0.290775510215D+00 -0.2907764E+00 0.92E-06 0.32E-05 Electrostatic = -0.146722248712D+03 -0.1467222E+03 0.44E-05 0.30E-07 Van der Waals = 0.224914329250D+02 0.2249143E+02 0.74E-06 0.33E-07 Total Energy = -124.210 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [CILDOQ,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 20 0 2 Numbers of high, medium and low quality bend parameters = 26 0 7 Numbers of high, medium and low quality torsion parameters = 26 0 15 Interactions examined: 96 of 96 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.331207906210D+02 -0.3312078E+02 0.59E-05 0.18E-06 Stretch = 0.139844816825D+01 0.1398448E+01 0.18E-06 0.13E-06 Bend = 0.957668979209D+01 0.9576694E+01 0.47E-05 0.49E-06 Proper Torsion = 0.482094914923D+01 0.4820951E+01 0.88E-06 0.18E-06 Out-of-Plane = 0.400835087419D-01 0.4008351E-01 0.20E-09 0.49E-08 Stretch-bend = 0.472099964481D+00 0.4721010E+00 0.10E-05 0.21E-05 Electrostatic = -0.621862453663D+02 -0.6218624E+02 0.40E-06 0.65E-08 Van der Waals = 0.127571841625D+02 0.1275718E+02 0.13E-06 0.10E-07 Total Energy = -33.121 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [CIMRUL10,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 1 2 Numbers of high, medium and low quality bend parameters = 39 3 10 Numbers of high, medium and low quality torsion parameters = 31 0 42 Interactions examined: 155 of 155 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.406034320229D+02 0.4060343E+02 0.80E-05 0.20E-06 Stretch = 0.319772368228D+01 0.3197724E+01 0.29E-06 0.92E-07 Bend = 0.407440027011D+01 0.4074399E+01 0.80E-06 0.20E-06 Proper Torsion = 0.964291110515D+01 0.9642910E+01 0.11E-05 0.11E-06 Out-of-Plane = 0.154407719800D+00 0.1544077E+00 0.49E-08 0.32E-07 Stretch-bend = -0.265599229034D+00 -0.2656015E+00 0.22E-05 0.84E-05 Electrostatic = -0.576224196959D+00 -0.5762242E+00 0.11E-07 0.19E-07 Van der Waals = 0.243758126716D+02 0.2437581E+02 0.14E-06 0.58E-08 Total Energy = 40.603 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [CIPVOM,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 21 0 6 Numbers of high, medium and low quality bend parameters = 28 0 18 Numbers of high, medium and low quality torsion parameters = 14 0 41 Interactions examined: 128 of 128 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.720430843917D+00 -0.7204307E+00 0.11E-06 0.16E-06 Stretch = 0.258229316136D+01 0.2582293E+01 0.11E-06 0.43E-07 Bend = 0.194350147059D+02 0.1943501E+02 0.19E-05 0.97E-07 Proper Torsion = -0.117064769107D+01 -0.1170648E+01 0.49E-07 0.42E-07 Out-of-Plane = 0.423897583281D+00 0.4238976E+00 0.41E-07 0.96E-07 Stretch-bend = -0.298697441485D+00 -0.2986972E+00 0.27E-06 0.90E-06 Electrostatic = -0.301287352041D+02 -0.3012874E+02 0.62E-06 0.20E-07 Van der Waals = 0.843644404217D+01 0.8436443E+01 0.71E-06 0.85E-07 Total Energy = -0.720 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [CITNOI10,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 0 1 Numbers of high, medium and low quality bend parameters = 42 0 4 Numbers of high, medium and low quality torsion parameters = 46 0 12 Interactions examined: 132 of 132 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.321400114839D+02 0.3214001E+02 0.65E-06 0.20E-07 Stretch = 0.237133743474D+01 0.2371337E+01 0.26E-06 0.11E-06 Bend = 0.590894549997D+01 0.5908950E+01 0.39E-05 0.66E-06 Proper Torsion = -0.539138498039D+00 -0.5391396E+00 0.11E-05 0.21E-05 Out-of-Plane = 0.355393264076D+00 0.3553933E+00 0.56E-07 0.16E-06 Stretch-bend = 0.554568918783D+00 0.5545687E+00 0.27E-06 0.49E-06 Electrostatic = 0.115901514012D+00 0.1159015E+00 0.88E-09 0.76E-08 Van der Waals = 0.233730033504D+02 0.2337300E+02 0.34E-06 0.15E-07 Total Energy = 32.140 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [CITPEA10,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 0 2 Numbers of high, medium and low quality bend parameters = 47 0 5 Numbers of high, medium and low quality torsion parameters = 52 0 15 Interactions examined: 150 of 150 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.349280680803D+02 0.3492807E+02 0.18E-05 0.52E-07 Stretch = 0.311326999982D+01 0.3113270E+01 0.28E-06 0.91E-07 Bend = 0.514731773154D+01 0.5147319E+01 0.16E-05 0.31E-06 Proper Torsion = 0.106973348159D+01 0.1069733E+01 0.58E-06 0.54E-06 Out-of-Plane = 0.326682660157D+00 0.3266827E+00 0.32E-08 0.97E-08 Stretch-bend = 0.841518338749D+00 0.8415193E+00 0.90E-06 0.11E-05 Electrostatic = -0.252298227409D+01 -0.2522982E+01 0.85E-07 0.34E-07 Van der Waals = 0.269525281425D+02 0.2695253E+02 0.14E-06 0.53E-08 Total Energy = 34.928 kcal/mol Read 36 atoms. Structure name, if any, appears on next line: [CIVCEP02,36,36,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 4 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 0 9 Numbers of high, medium and low quality bend parameters = 39 0 36 Numbers of high, medium and low quality torsion parameters = 24 0 81 Interactions examined: 219 of 219 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.183695883759D+03 -0.1836959E+03 0.67E-05 0.36E-07 Stretch = 0.161213645515D+01 0.1612136E+01 0.91E-07 0.57E-07 Bend = 0.977935623926D+01 0.9779358E+01 0.72E-06 0.73E-07 Proper Torsion = 0.464361636806D+00 0.4643593E+00 0.24E-05 0.51E-05 Out-of-Plane = 0.307563956382D-01 0.3075640E-01 0.33E-09 0.11E-07 Stretch-bend = -0.225600172938D+00 -0.2256019E+00 0.17E-05 0.76E-05 Electrostatic = -0.226178145723D+03 -0.2261781E+03 0.15E-04 0.65E-07 Van der Waals = 0.308212514104D+02 0.3082125E+02 0.49E-06 0.16E-07 Total Energy = -183.696 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [CIZFIA,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 2 1 Numbers of high, medium and low quality bend parameters = 42 2 8 Numbers of high, medium and low quality torsion parameters = 51 1 25 Interactions examined: 157 of 157 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.188412201496D+02 -0.1884122E+02 0.71E-06 0.37E-07 Stretch = 0.181664714298D+01 0.1816647E+01 0.21E-06 0.12E-06 Bend = 0.741390497713D+01 0.7413902E+01 0.32E-05 0.43E-06 Proper Torsion = 0.695853644558D+01 0.6958537E+01 0.66E-06 0.94E-07 Out-of-Plane = 0.451037818714D-01 0.4510378E-01 0.28E-08 0.62E-07 Stretch-bend = -0.734387822953D-01 -0.7343929E-01 0.50E-06 0.67E-05 Electrostatic = -0.553404049571D+02 -0.5534040E+02 0.43E-05 0.77E-07 Van der Waals = 0.203384312423D+02 0.2033843E+02 0.84E-06 0.41E-07 Total Energy = -18.841 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [CIZYEP,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 26 1 2 Numbers of high, medium and low quality bend parameters = 38 0 9 Numbers of high, medium and low quality torsion parameters = 26 0 27 Interactions examined: 129 of 129 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.479479468031D+02 0.4794795E+02 0.22E-05 0.45E-07 Stretch = 0.484089879702D+01 0.4840899E+01 0.19E-06 0.40E-07 Bend = 0.520129921109D+01 0.5201299E+01 0.21E-07 0.40E-08 Proper Torsion = 0.172408413811D+02 0.1724084E+02 0.47E-06 0.27E-07 Out-of-Plane = 0.104139830498D+00 0.1041398E+00 0.41E-08 0.40E-07 Stretch-bend = -0.158614783698D+01 -0.1586148E+01 0.31E-06 0.19E-06 Electrostatic = -0.598062274762D+01 -0.5980623E+01 0.21E-07 0.35E-08 Van der Waals = 0.281275381680D+02 0.2812754E+02 0.51E-06 0.18E-07 Total Energy = 47.948 kcal/mol Read 20 atoms. Structure name, if any, appears on next line: [CIZZUG,20,20,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 17 2 2 Numbers of high, medium and low quality bend parameters = 26 1 8 Numbers of high, medium and low quality torsion parameters = 19 0 30 Interactions examined: 105 of 105 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.503841128141D+02 -0.5038413E+02 0.12E-04 0.24E-06 Stretch = 0.100401102428D+01 0.1004011E+01 0.11E-07 0.11E-07 Bend = 0.150513489962D+02 0.1505134E+02 0.11E-04 0.72E-06 Proper Torsion = 0.416013211638D+01 0.4160132E+01 0.19E-06 0.44E-07 Out-of-Plane = 0.140197140853D-01 0.1401971E-01 0.13E-08 0.91E-07 Stretch-bend = -0.129679806009D+01 -0.1296798E+01 0.17E-06 0.13E-06 Electrostatic = -0.808546772503D+02 -0.8085468E+02 0.20E-05 0.24E-07 Van der Waals = 0.115378506453D+02 0.1153785E+02 0.27E-06 0.23E-07 Total Energy = -50.384 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [COBKIN01,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 21 0 4 Numbers of high, medium and low quality bend parameters = 27 0 17 Numbers of high, medium and low quality torsion parameters = 15 0 38 Interactions examined: 122 of 122 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.976831699146D+01 0.9768316E+01 0.72E-06 0.74E-07 Stretch = 0.123477264273D+01 0.1234773E+01 0.39E-07 0.32E-07 Bend = 0.482553906985D+01 0.4825539E+01 0.42E-07 0.88E-08 Proper Torsion = 0.371629103987D+01 0.3716290E+01 0.13E-05 0.34E-06 Out-of-Plane = 0.148184183855D-01 0.1481842E-01 0.55E-09 0.37E-07 Stretch-bend = 0.332988281390D+00 0.3329885E+00 0.19E-06 0.57E-06 Electrostatic = -0.116663319830D+02 -0.1166633E+02 0.69E-06 0.59E-07 Van der Waals = 0.113102395222D+02 0.1131024E+02 0.68E-06 0.60E-07 Total Energy = 9.768 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [COJFIQ,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 19 0 5 Numbers of high, medium and low quality bend parameters = 26 0 14 Numbers of high, medium and low quality torsion parameters = 6 0 46 Interactions examined: 116 of 116 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.763772772692D+02 0.7637728E+02 0.37E-05 0.49E-07 Stretch = 0.230602107631D+01 0.2306021E+01 0.14E-06 0.60E-07 Bend = 0.119010868548D+02 0.1190108E+02 0.39E-05 0.32E-06 Proper Torsion = 0.258608924549D+01 0.2586090E+01 0.60E-06 0.23E-06 Out-of-Plane = 0.130611491263D-01 0.1306115E-01 0.10E-08 0.77E-07 Stretch-bend = -0.483899938229D+00 -0.4839007E+00 0.76E-06 0.16E-05 Electrostatic = 0.422485186595D+02 0.4224852E+02 0.12E-05 0.29E-07 Van der Waals = 0.178064002222D+02 0.1780640E+02 0.77E-07 0.43E-08 Total Energy = 76.377 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [COKROJ,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #27 from 4 atoms --- -- O #25 is doubly bonded to atom S #27 -- O #26 is doubly bonded to atom S #27 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 4 2 Numbers of high, medium and low quality bend parameters = 29 7 9 Numbers of high, medium and low quality torsion parameters = 24 8 26 Interactions examined: 131 of 131 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.478474848340D+02 0.4784748E+02 0.79E-05 0.16E-06 Stretch = 0.251784902701D+01 0.2517849E+01 0.58E-07 0.23E-07 Bend = 0.164977280804D+02 0.1649772E+02 0.55E-05 0.33E-06 Proper Torsion = 0.232968267397D+01 0.2329682E+01 0.32E-06 0.14E-06 Out-of-Plane = 0.356889819389D+00 0.3568898E+00 0.53E-08 0.15E-07 Stretch-bend = -0.320586580926D+00 -0.3205870E+00 0.43E-06 0.13E-05 Electrostatic = 0.689334102842D+01 0.6893341E+01 0.36E-07 0.52E-08 Van der Waals = 0.195725807857D+02 0.1957258E+02 0.45E-06 0.23E-07 Total Energy = 47.847 kcal/mol Read 36 atoms. Structure name, if any, appears on next line: [CONBAI,36,36,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 4 PI electrons SUBRING 3 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 34 0 4 Numbers of high, medium and low quality bend parameters = 50 0 22 Numbers of high, medium and low quality torsion parameters = 47 0 61 Interactions examined: 218 of 218 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.128387858694D+03 -0.1283879E+03 0.45E-05 0.35E-07 Stretch = 0.405743061187D+01 0.4057430E+01 0.82E-06 0.20E-06 Bend = 0.141451211457D+02 0.1414513E+02 0.52E-05 0.37E-06 Proper Torsion = -0.554432297033D+01 -0.5544321E+01 0.19E-05 0.34E-06 Out-of-Plane = 0.884032623509D-01 0.8840326E-01 0.15E-09 0.17E-08 Stretch-bend = -0.249272764175D+01 -0.2492728E+01 0.35E-06 0.14E-06 Electrostatic = -0.169693565159D+03 -0.1696936E+03 0.74E-05 0.44E-07 Van der Waals = 0.310518020568D+02 0.3105180E+02 0.15E-05 0.49E-07 Total Energy = -128.388 kcal/mol Read 8 atoms. Structure name, if any, appears on next line: [CORWUB10,8,8,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 4 2 1 Numbers of high, medium and low quality bend parameters = 4 1 4 Numbers of high, medium and low quality torsion parameters = 2 0 6 Interactions examined: 24 of 24 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.841720237477D+02 -0.8417202E+02 0.11E-04 0.14E-06 Stretch = 0.325871957113D+00 0.3258719E+00 0.13E-07 0.39E-07 Bend = 0.824524451437D+01 0.8245250E+01 0.52E-05 0.63E-06 Proper Torsion = 0.827000130409D+00 0.8270000E+00 0.17E-06 0.20E-06 Out-of-Plane = 0.107914113276D-06 0.1079141E-06 0.19E-14 0.17E-07 Stretch-bend = -0.687016921222D+00 -0.6870167E+00 0.26E-06 0.37E-06 Electrostatic = -0.100255099986D+03 -0.1002551E+03 0.36E-05 0.35E-07 Van der Waals = 0.737197644976D+01 0.7371976E+01 0.55E-06 0.75E-07 Total Energy = -84.172 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [COSFAR,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 17 0 2 Numbers of high, medium and low quality bend parameters = 24 0 7 Numbers of high, medium and low quality torsion parameters = 24 0 18 Interactions examined: 92 of 92 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.322636481372D+00 -0.3226428E+00 0.63E-05 0.20E-04 Stretch = 0.144947893230D+01 0.1449479E+01 0.52E-07 0.36E-07 Bend = 0.817261065079D+01 0.8172605E+01 0.61E-05 0.75E-06 Proper Torsion = -0.190917890249D+01 -0.1909180E+01 0.67E-06 0.35E-06 Out-of-Plane = 0.857552387685D-07 0.8575524E-07 0.59E-15 0.68E-08 Stretch-bend = -0.355411482883D+00 -0.3554107E+00 0.82E-06 0.23E-05 Electrostatic = -0.238444380277D+02 -0.2384444E+02 0.14E-05 0.58E-07 Van der Waals = 0.161643022629D+02 0.1616430E+02 0.13E-05 0.83E-07 Total Energy = -0.323 kcal/mol Read 16 atoms. Structure name, if any, appears on next line: [COSSEI,16,16,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 9 4 2 Numbers of high, medium and low quality bend parameters = 14 2 8 Numbers of high, medium and low quality torsion parameters = 14 0 15 Interactions examined: 68 of 68 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.747913502075D+02 -0.7479135E+02 0.65E-05 0.87E-07 Stretch = 0.989415229275D+00 0.9894153E+00 0.59E-07 0.59E-07 Bend = 0.148519064748D+02 0.1485191E+02 0.22E-05 0.15E-06 Proper Torsion = -0.198448145351D+01 -0.1984482E+01 0.36E-06 0.18E-06 Out-of-Plane = 0.604414467821D-01 0.6044145E-01 0.12E-08 0.20E-07 Stretch-bend = -0.543460284903D+00 -0.5434619E+00 0.16E-05 0.30E-05 Electrostatic = -0.992070313428D+02 -0.9920703E+02 0.93E-07 0.94E-09 Van der Waals = 0.110418597229D+02 0.1104186E+02 0.96E-07 0.87E-08 Total Energy = -74.791 kcal/mol Read 20 atoms. Structure name, if any, appears on next line: [COTMON,20,20,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 16 0 4 Numbers of high, medium and low quality bend parameters = 18 0 12 Numbers of high, medium and low quality torsion parameters = 18 0 22 Interactions examined: 90 of 90 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.234560059022D+02 0.2345601E+02 0.30E-05 0.13E-06 Stretch = 0.188818794240D+01 0.1888188E+01 0.18E-06 0.93E-07 Bend = 0.128469402342D+02 0.1284695E+02 0.55E-05 0.43E-06 Proper Torsion = 0.125400050269D+01 0.1254000E+01 0.43E-06 0.35E-06 Out-of-Plane = 0.132613036527D-06 0.1326130E-06 0.12E-13 0.90E-07 Stretch-bend = 0.231300797714D+00 0.2312992E+00 0.16E-05 0.71E-05 Electrostatic = -0.162378113254D+02 -0.1623781E+02 0.12E-05 0.73E-07 Van der Waals = 0.234733876179D+02 0.2347339E+02 0.85E-06 0.36E-07 Total Energy = 23.456 kcal/mol Read 33 atoms. Structure name, if any, appears on next line: [COVXIU,33,33,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #8 from 4 atoms --- -- O #9 is doubly bonded to atom S #8 -- O #10 is doubly bonded to atom S #8 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 6 0 Numbers of high, medium and low quality bend parameters = 41 11 4 Numbers of high, medium and low quality torsion parameters = 34 16 22 Interactions examined: 162 of 162 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.134796276110D+03 -0.1347963E+03 0.38E-05 0.28E-07 Stretch = 0.311530292250D+01 0.3115304E+01 0.59E-06 0.19E-06 Bend = 0.906015085777D+01 0.9060152E+01 0.12E-05 0.13E-06 Proper Torsion = 0.710356160642D+01 0.7103559E+01 0.35E-05 0.50E-06 Out-of-Plane = 0.557594315906D+00 0.5575944E+00 0.43E-07 0.77E-07 Stretch-bend = -0.466415581047D+00 -0.4664163E+00 0.66E-06 0.14E-05 Electrostatic = -0.186666834121D+03 -0.1866668E+03 0.98E-05 0.52E-07 Van der Waals = 0.325003638897D+02 0.3250036E+02 0.15E-05 0.46E-07 Total Energy = -134.796 kcal/mol Read 15 atoms. Structure name, if any, appears on next line: [COXZEU,15,15,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 11 0 3 Numbers of high, medium and low quality bend parameters = 15 0 5 Numbers of high, medium and low quality torsion parameters = 8 0 9 Interactions examined: 51 of 51 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.137015074872D+03 -0.1370151E+03 0.14E-04 0.11E-06 Stretch = 0.105362739706D+01 0.1053627E+01 0.26E-06 0.25E-06 Bend = 0.884054124159D+01 0.8840542E+01 0.60E-06 0.68E-07 Proper Torsion = 0.894924011731D+01 0.8949240E+01 0.39E-06 0.43E-07 Out-of-Plane = 0.193535613709D+00 0.1935357E+00 0.42E-07 0.22E-06 Stretch-bend = -0.471875165795D+00 -0.4718749E+00 0.27E-06 0.58E-06 Electrostatic = -0.160655069709D+03 -0.1606551E+03 0.99E-05 0.62E-07 Van der Waals = 0.507492563367D+01 0.5074926E+01 0.27E-06 0.52E-07 Total Energy = -137.015 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [COYMOS,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 4 Numbers of high, medium and low quality bend parameters = 29 0 16 Numbers of high, medium and low quality torsion parameters = 28 0 38 Interactions examined: 138 of 138 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.971343729038D+01 0.9713435E+01 0.21E-05 0.22E-06 Stretch = 0.278650975059D+01 0.2786510E+01 0.24E-06 0.85E-07 Bend = 0.824960508801D+01 0.8249603E+01 0.18E-05 0.22E-06 Proper Torsion = 0.148945972392D+02 0.1489460E+02 0.11E-05 0.76E-07 Out-of-Plane = 0.561676759112D+01 0.5616768E+01 0.77E-06 0.14E-06 Stretch-bend = 0.256482065644D+00 0.2564806E+00 0.14E-05 0.56E-05 Electrostatic = -0.437930311632D+02 -0.4379303E+02 0.14E-05 0.31E-07 Van der Waals = 0.217025067190D+02 0.2170251E+02 0.30E-06 0.14E-07 Total Energy = 9.713 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [COYNAF,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 0 1 Numbers of high, medium and low quality bend parameters = 24 0 6 Numbers of high, medium and low quality torsion parameters = 29 0 15 Interactions examined: 93 of 93 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.785697913721D+02 0.7856979E+02 0.23E-05 0.30E-07 Stretch = 0.138198795291D+01 0.1381988E+01 0.24E-07 0.17E-07 Bend = 0.166065824611D+02 0.1660658E+02 0.17E-05 0.10E-06 Proper Torsion = 0.842516373030D-01 0.8425181E-01 0.17E-06 0.20E-05 Out-of-Plane = 0.525479358556D-01 0.5254794E-01 0.46E-09 0.87E-08 Stretch-bend = 0.191225692619D+00 0.1912278E+00 0.21E-05 0.11E-04 Electrostatic = 0.452344298616D+02 0.4523443E+02 0.15E-05 0.32E-07 Van der Waals = 0.150187658306D+02 0.1501877E+02 0.38E-06 0.25E-07 Total Energy = 78.570 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [COYVIV,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #13 from 4 atoms --- -- O #14 is doubly bonded to atom S #13 -- O #15 is doubly bonded to atom S #13 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 20 6 2 Numbers of high, medium and low quality bend parameters = 23 14 8 Numbers of high, medium and low quality torsion parameters = 17 21 21 Interactions examined: 132 of 132 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.751961164156D+02 -0.7519612E+02 0.48E-05 0.64E-07 Stretch = 0.235502482080D+01 0.2355025E+01 0.62E-08 0.26E-08 Bend = 0.864103968532D+01 0.8641038E+01 0.17E-05 0.20E-06 Proper Torsion = -0.217640096303D+01 -0.2176403E+01 0.23E-05 0.11E-05 Out-of-Plane = 0.596679269572D-01 0.5966792E-01 0.81E-08 0.14E-06 Stretch-bend = 0.184495670396D+00 0.1844969E+00 0.13E-05 0.68E-05 Electrostatic = -0.103586643613D+03 -0.1035866E+03 0.42E-05 0.41E-07 Van der Waals = 0.193267000572D+02 0.1932670E+02 0.15E-06 0.79E-08 Total Energy = -75.196 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [CUDJAM,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 0 5 Numbers of high, medium and low quality bend parameters = 16 0 21 Numbers of high, medium and low quality torsion parameters = 5 0 43 Interactions examined: 108 of 108 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.709566936916D+02 0.7095669E+02 0.58E-05 0.81E-07 Stretch = 0.109744741453D+01 0.1097447E+01 0.19E-07 0.17E-07 Bend = 0.597575449672D+01 0.5975753E+01 0.17E-05 0.28E-06 Proper Torsion = 0.190909398236D+02 0.1909094E+02 0.32E-05 0.17E-06 Out-of-Plane = 0.591240483788D+01 0.5912405E+01 0.30E-06 0.51E-07 Stretch-bend = 0.531629820473D+00 0.5316308E+00 0.93E-06 0.18E-05 Electrostatic = 0.270749220109D+02 0.2707492E+02 0.14E-05 0.50E-07 Van der Waals = 0.112735952874D+02 0.1127360E+02 0.43E-06 0.38E-07 Total Energy = 70.957 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [CUDPOG,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 4 Numbers of high, medium and low quality bend parameters = 32 0 12 Numbers of high, medium and low quality torsion parameters = 34 0 28 Interactions examined: 132 of 132 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.390577064350D+02 0.3905769E+02 0.17E-04 0.43E-06 Stretch = 0.296792077615D+01 0.2967921E+01 0.23E-06 0.79E-07 Bend = 0.157860925956D+02 0.1578608E+02 0.11E-04 0.71E-06 Proper Torsion = 0.918481297156D+01 0.9184810E+01 0.33E-05 0.36E-06 Out-of-Plane = 0.123628471449D+00 0.1236285E+00 0.12E-07 0.94E-07 Stretch-bend = 0.297274679980D+00 0.2972734E+00 0.13E-05 0.42E-05 Electrostatic = -0.163622161179D+02 -0.1636222E+02 0.11E-05 0.66E-07 Van der Waals = 0.270601930581D+02 0.2706019E+02 0.95E-06 0.35E-07 Total Energy = 39.058 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [CUGBEL,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 1 2 Numbers of high, medium and low quality bend parameters = 49 0 7 Numbers of high, medium and low quality torsion parameters = 59 0 18 Interactions examined: 164 of 164 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.655664810201D+01 -0.6556649E+01 0.63E-06 0.96E-07 Stretch = 0.223228136973D+01 0.2232281E+01 0.77E-07 0.34E-07 Bend = 0.528487335676D+01 0.5284872E+01 0.18E-05 0.34E-06 Proper Torsion = -0.718561447063D+01 -0.7185614E+01 0.36E-06 0.50E-07 Out-of-Plane = 0.203627962145D-01 0.2036280E-01 0.19E-08 0.94E-07 Stretch-bend = 0.261070151672D+00 0.2610700E+00 0.11E-06 0.42E-06 Electrostatic = -0.322251491278D+02 -0.3222515E+02 0.19E-05 0.58E-07 Van der Waals = 0.250555278221D+02 0.2505553E+02 0.11E-05 0.43E-07 Total Energy = -6.557 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [CUNVAI,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 4 3 Numbers of high, medium and low quality bend parameters = 31 2 13 Numbers of high, medium and low quality torsion parameters = 29 0 27 Interactions examined: 131 of 131 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.124691065651D+03 0.1246911E+03 0.10E-04 0.83E-07 Stretch = 0.381981827664D+01 0.3819819E+01 0.22E-06 0.58E-07 Bend = 0.133775899857D+02 0.1337758E+02 0.65E-05 0.48E-06 Proper Torsion = 0.814900627643D+01 0.8149005E+01 0.13E-05 0.16E-06 Out-of-Plane = 0.120135311176D+00 0.1201353E+00 0.11E-07 0.92E-07 Stretch-bend = 0.186518122380D+01 0.1865181E+01 0.16E-07 0.87E-08 Electrostatic = 0.590447355842D+02 0.5904473E+02 0.44E-05 0.75E-07 Van der Waals = 0.383145989930D+02 0.3831460E+02 0.91E-06 0.24E-07 Total Energy = 124.691 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [CYGUAN01,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 0 3 Numbers of high, medium and low quality bend parameters = 40 0 15 Numbers of high, medium and low quality torsion parameters = 31 0 47 Interactions examined: 166 of 166 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.252748468452D+03 -0.2527485E+03 0.57E-05 0.22E-07 Stretch = 0.322349832950D+01 0.3223499E+01 0.15E-07 0.46E-08 Bend = 0.125106688034D+02 0.1251067E+02 0.19E-05 0.15E-06 Proper Torsion = 0.248033973316D+02 0.2480340E+02 0.80E-06 0.32E-07 Out-of-Plane = 0.387461472041D+00 0.3874615E+00 0.41E-07 0.11E-06 Stretch-bend = 0.529926779755D+00 0.5299252E+00 0.16E-05 0.30E-05 Electrostatic = -0.325479100325D+03 -0.3254791E+03 0.49E-05 0.15E-07 Van der Waals = 0.312756791570D+02 0.3127568E+02 0.24E-05 0.78E-07 Total Energy = -252.748 kcal/mol Read 34 atoms. Structure name, if any, appears on next line: [DABHAP,34,34,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #8 from 4 atoms --- -- O #9 is doubly bonded to atom S #8 -- O #10 is doubly bonded to atom S #8 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 3 2 Numbers of high, medium and low quality bend parameters = 41 5 11 Numbers of high, medium and low quality torsion parameters = 33 8 29 Interactions examined: 162 of 162 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.605613935584D+02 -0.6056140E+02 0.40E-05 0.66E-07 Stretch = 0.230038287501D+01 0.2300383E+01 0.22E-07 0.98E-08 Bend = 0.198983125001D+02 0.1989831E+02 0.28E-05 0.14E-06 Proper Torsion = 0.472624514361D+01 0.4726243E+01 0.26E-05 0.55E-06 Out-of-Plane = 0.252973152995D+00 0.2529732E+00 0.16E-07 0.64E-07 Stretch-bend = 0.297637006451D-01 0.2976295E-01 0.75E-06 0.25E-04 Electrostatic = -0.122323649126D+03 -0.1223236E+03 0.26E-05 0.21E-07 Van der Waals = 0.345545781954D+02 0.3455458E+02 0.13E-05 0.38E-07 Total Energy = -60.561 kcal/mol Read 19 atoms. Structure name, if any, appears on next line: [DADLAV,19,19,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 0 1 Numbers of high, medium and low quality bend parameters = 24 0 6 Numbers of high, medium and low quality torsion parameters = 19 0 19 Interactions examined: 87 of 87 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.342444143132D+02 0.3424441E+02 0.10E-04 0.31E-06 Stretch = 0.892402637131D+00 0.8924026E+00 0.12E-07 0.13E-07 Bend = 0.187431392387D+02 0.1874313E+02 0.76E-05 0.41E-06 Proper Torsion = 0.325849951483D+01 0.3258498E+01 0.11E-05 0.33E-06 Out-of-Plane = 0.420155253038D+00 0.4201553E+00 0.34E-07 0.80E-07 Stretch-bend = -0.377320145520D+00 -0.3773210E+00 0.80E-06 0.21E-05 Electrostatic = 0.527055604877D+01 0.5270556E+01 0.55E-06 0.10E-06 Van der Waals = 0.603698176625D+01 0.6036982E+01 0.18E-06 0.30E-07 Total Energy = 34.244 kcal/mol Read 19 atoms. Structure name, if any, appears on next line: [DADLEZ,19,19,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 19 0 0 Numbers of high, medium and low quality bend parameters = 25 0 4 Numbers of high, medium and low quality torsion parameters = 21 0 15 Interactions examined: 84 of 84 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.418202763074D+02 0.4182027E+02 0.58E-05 0.14E-06 Stretch = 0.480990698634D+00 0.4809908E+00 0.69E-07 0.14E-06 Bend = 0.148320083324D+02 0.1483200E+02 0.47E-05 0.32E-06 Proper Torsion = 0.202743540823D+01 0.2027435E+01 0.34E-06 0.17E-06 Out-of-Plane = 0.406496035438D+00 0.4064961E+00 0.13E-07 0.31E-07 Stretch-bend = -0.264393269458D+00 -0.2643932E+00 0.12E-06 0.45E-06 Electrostatic = 0.182519942026D+02 0.1825199E+02 0.10E-05 0.56E-07 Van der Waals = 0.608574489953D+01 0.6085745E+01 0.42E-07 0.69E-08 Total Energy = 41.820 kcal/mol Read 22 atoms. Structure name, if any, appears on next line: [DAFKIE,22,22,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 19 0 3 Numbers of high, medium and low quality bend parameters = 29 0 6 Numbers of high, medium and low quality torsion parameters = 29 0 12 Interactions examined: 98 of 98 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.183007551068D+02 0.1830075E+02 0.56E-06 0.31E-07 Stretch = 0.157685475666D+01 0.1576855E+01 0.51E-07 0.32E-07 Bend = 0.233624558297D+01 0.2336245E+01 0.10E-05 0.43E-06 Proper Torsion = 0.217013963670D+01 0.2170140E+01 0.86E-07 0.39E-07 Out-of-Plane = 0.219595874060D-01 0.2195959E-01 0.13E-08 0.61E-07 Stretch-bend = 0.298245460829D-01 0.2982351E-01 0.10E-05 0.35E-04 Electrostatic = -0.764303515846D+01 -0.7643035E+01 0.22E-06 0.29E-07 Van der Waals = 0.198087661555D+02 0.1980877E+02 0.74E-06 0.38E-07 Total Energy = 18.301 kcal/mol Read 11 atoms. Structure name, if any, appears on next line: [DAFPUV,11,11,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 7 2 2 Numbers of high, medium and low quality bend parameters = 5 1 9 Numbers of high, medium and low quality torsion parameters = 0 0 18 Interactions examined: 44 of 44 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.320284323107D+02 0.3202843E+02 0.14E-05 0.43E-07 Stretch = 0.257806908095D+00 0.2578069E+00 0.11E-07 0.42E-07 Bend = 0.683705995586D+01 0.6837061E+01 0.50E-06 0.72E-07 Proper Torsion = 0.397667082690D-06 0.5364418E-07 0.34E-06 1.5 Out-of-Plane = 0.485159186871D-06 0.4851591E-06 0.38E-13 0.79E-07 Stretch-bend = 0.147899038267D+00 0.1478993E+00 0.25E-06 0.17E-05 Electrostatic = 0.204377738475D+02 0.2043777E+02 0.11E-05 0.54E-07 Van der Waals = 0.434789167813D+01 0.4347892E+01 0.13E-06 0.30E-07 Total Energy = 32.028 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [DAHBAP,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 1 Numbers of high, medium and low quality bend parameters = 33 0 4 Numbers of high, medium and low quality torsion parameters = 30 0 16 Interactions examined: 106 of 106 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.409217819929D+02 0.4092178E+02 0.24E-05 0.58E-07 Stretch = 0.120474656619D+01 0.1204746E+01 0.81E-07 0.68E-07 Bend = 0.875793710519D+01 0.8757940E+01 0.32E-05 0.36E-06 Proper Torsion = 0.601588156895D+01 0.6015882E+01 0.31E-07 0.51E-08 Out-of-Plane = 0.631074155447D-01 0.6310742E-01 0.79E-08 0.13E-06 Stretch-bend = 0.742678088514D+00 0.7426777E+00 0.34E-06 0.46E-06 Electrostatic = 0.105476619234D+01 0.1054766E+01 0.14E-07 0.13E-07 Van der Waals = 0.230826650562D+02 0.2308267E+02 0.57E-06 0.25E-07 Total Energy = 40.922 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [DAJXER,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 4 PI electrons SUBRING 3 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 31 0 3 Numbers of high, medium and low quality bend parameters = 47 0 20 Numbers of high, medium and low quality torsion parameters = 51 0 63 Interactions examined: 215 of 215 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.804099278286D+02 -0.8040993E+02 0.46E-06 0.57E-08 Stretch = 0.262346984687D+01 0.2623470E+01 0.26E-06 0.97E-07 Bend = 0.179967882122D+02 0.1799679E+02 0.19E-06 0.10E-07 Proper Torsion = 0.370160560541D+01 0.3701606E+01 0.43E-06 0.12E-06 Out-of-Plane = 0.703202087946D+00 0.7032021E+00 0.19E-07 0.27E-07 Stretch-bend = -0.108318000578D+01 -0.1083182E+01 0.22E-05 0.20E-05 Electrostatic = -0.122784997591D+03 -0.1227850E+03 0.16E-05 0.13E-07 Van der Waals = 0.184331840163D+02 0.1843318E+02 0.35E-06 0.19E-07 Total Energy = -80.410 kcal/mol Read 34 atoms. Structure name, if any, appears on next line: [DAKBAS,34,34,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 4 2 Numbers of high, medium and low quality bend parameters = 44 2 12 Numbers of high, medium and low quality torsion parameters = 43 0 35 Interactions examined: 171 of 171 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.203447051528D+02 0.2034471E+02 0.43E-06 0.21E-07 Stretch = 0.644478860510D+01 0.6444789E+01 0.33E-06 0.51E-07 Bend = 0.221251695667D+02 0.2212517E+02 0.19E-06 0.85E-08 Proper Torsion = 0.544387650827D+01 0.5443876E+01 0.12E-05 0.22E-06 Out-of-Plane = 0.178633858199D+00 0.1786339E+00 0.44E-08 0.25E-07 Stretch-bend = -0.216330869453D+01 -0.2163309E+01 0.74E-07 0.34E-07 Electrostatic = -0.496774873480D+02 -0.4967749E+02 0.93E-06 0.19E-07 Van der Waals = 0.379930326570D+02 0.3799303E+02 0.21E-05 0.56E-07 Total Energy = 20.345 kcal/mol Read 36 atoms. Structure name, if any, appears on next line: [DAKDOI,36,36,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 37 0 2 Numbers of high, medium and low quality bend parameters = 52 0 12 Numbers of high, medium and low quality torsion parameters = 50 0 49 Interactions examined: 202 of 202 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.534288128798D+02 0.5342882E+02 0.49E-05 0.91E-07 Stretch = 0.512059799803D+01 0.5120599E+01 0.79E-06 0.16E-06 Bend = 0.169780811125D+02 0.1697808E+02 0.35E-05 0.20E-06 Proper Torsion = 0.726350507530D+01 0.7263504E+01 0.15E-05 0.21E-06 Out-of-Plane = 0.500383194077D+00 0.5003833E+00 0.64E-07 0.13E-06 Stretch-bend = 0.243147339754D+00 0.2431473E+00 0.36E-08 0.15E-07 Electrostatic = -0.208633364391D+02 -0.2086334E+02 0.18E-05 0.85E-07 Van der Waals = 0.441864345992D+02 0.4418643E+02 0.27E-05 0.61E-07 Total Energy = 53.429 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [DAPSUO03,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 4 atoms --- -- O #3 is doubly bonded to atom S #1 -- O #2 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 26 4 0 Numbers of high, medium and low quality bend parameters = 38 9 1 Numbers of high, medium and low quality torsion parameters = 48 16 4 Interactions examined: 146 of 146 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.676955297756D+02 0.6769553E+02 0.37E-05 0.54E-07 Stretch = 0.283494652480D+01 0.2834946E+01 0.13E-06 0.46E-07 Bend = 0.111530022684D+02 0.1115300E+02 0.47E-06 0.42E-07 Proper Torsion = 0.519726030487D+01 0.5197260E+01 0.40E-06 0.77E-07 Out-of-Plane = 0.598566808812D+00 0.5985668E+00 0.38E-07 0.64E-07 Stretch-bend = -0.339270144603D+00 -0.3392714E+00 0.13E-05 0.38E-05 Electrostatic = 0.175331307313D+02 0.1753313E+02 0.86E-07 0.49E-08 Van der Waals = 0.307178932821D+02 0.3071789E+02 0.32E-06 0.10E-07 Total Energy = 67.696 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [DARDEF,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 0 3 Numbers of high, medium and low quality bend parameters = 39 0 19 Numbers of high, medium and low quality torsion parameters = 21 0 57 Interactions examined: 168 of 168 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.152836768849D+02 -0.1528368E+02 0.17E-05 0.11E-06 Stretch = 0.175532299956D+01 0.1755323E+01 0.53E-07 0.30E-07 Bend = 0.107646722614D+02 0.1076467E+02 0.19E-05 0.18E-06 Proper Torsion = 0.901486906220D+01 0.9014867E+01 0.22E-05 0.25E-06 Out-of-Plane = 0.769860535705D+00 0.7698606E+00 0.30E-07 0.39E-07 Stretch-bend = -0.109262239769D+01 -0.1092622E+01 0.71E-06 0.65E-06 Electrostatic = -0.458678529422D+02 -0.4586786E+02 0.17E-05 0.37E-07 Van der Waals = 0.937207359614D+01 0.9372074E+01 0.42E-06 0.45E-07 Total Energy = -15.284 kcal/mol Read 39 atoms. Structure name, if any, appears on next line: [DARPOB10,39,39,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 33 4 1 Numbers of high, medium and low quality bend parameters = 44 9 17 Numbers of high, medium and low quality torsion parameters = 12 0 70 Interactions examined: 190 of 190 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.563080383865D+02 -0.5630804E+02 0.16E-05 0.28E-07 Stretch = 0.230439124061D+01 0.2304392E+01 0.38E-06 0.17E-06 Bend = 0.980523244733D+01 0.9805231E+01 0.23E-05 0.24E-06 Proper Torsion = 0.149999768570D+02 0.1499998E+02 0.22E-05 0.14E-06 Out-of-Plane = 0.578256258286D+00 0.5782562E+00 0.68E-07 0.12E-06 Stretch-bend = -0.147810866708D+01 -0.1478110E+01 0.16E-05 0.11E-05 Electrostatic = -0.100495657950D+03 -0.1004957E+03 0.92E-06 0.92E-08 Van der Waals = 0.179778714275D+02 0.1797787E+02 0.49E-06 0.27E-07 Total Energy = -56.308 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [DARXID,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 0 3 Numbers of high, medium and low quality bend parameters = 34 0 11 Numbers of high, medium and low quality torsion parameters = 27 0 33 Interactions examined: 132 of 132 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.704469081943D+02 0.7044691E+02 0.12E-05 0.16E-07 Stretch = 0.300720515088D+01 0.3007205E+01 0.97E-07 0.32E-07 Bend = 0.181701062677D+02 0.1817011E+02 0.44E-05 0.24E-06 Proper Torsion = 0.119880050228D+02 0.1198800E+02 0.22E-05 0.19E-06 Out-of-Plane = 0.271017214673D+01 0.2710172E+01 0.30E-07 0.11E-07 Stretch-bend = 0.286496483778D+00 0.2864954E+00 0.11E-05 0.39E-05 Electrostatic = 0.868814962337D+01 0.8688149E+01 0.17E-06 0.20E-07 Van der Waals = 0.255967734990D+02 0.2559677E+02 0.35E-06 0.14E-07 Total Energy = 70.447 kcal/mol Read 24 atoms. Structure name, if any, appears on next line: [DARZEB,24,24,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 3 Numbers of high, medium and low quality bend parameters = 34 0 8 Numbers of high, medium and low quality torsion parameters = 38 0 21 Interactions examined: 126 of 126 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.238236802809D+01 -0.2382361E+01 0.66E-05 0.28E-05 Stretch = 0.149837244824D+01 0.1498373E+01 0.11E-06 0.71E-07 Bend = 0.112615791848D+02 0.1126159E+02 0.70E-05 0.62E-06 Proper Torsion = 0.160058526996D+01 0.1600585E+01 0.52E-06 0.33E-06 Out-of-Plane = 0.705620916366D-02 0.7056209E-02 0.37E-09 0.53E-07 Stretch-bend = 0.404035838876D+00 0.4040360E+00 0.12E-06 0.29E-06 Electrostatic = -0.415601278623D+02 -0.4156013E+02 0.60E-06 0.15E-07 Van der Waals = 0.244061308832D+02 0.2440613E+02 0.10E-05 0.43E-07 Total Energy = -2.382 kcal/mol Read 21 atoms. Structure name, if any, appears on next line: [DAWXII,21,21,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 13 0 8 Numbers of high, medium and low quality bend parameters = 17 0 20 Numbers of high, medium and low quality torsion parameters = 3 0 41 Interactions examined: 102 of 102 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.417501911500D+02 0.4175019E+02 0.42E-06 0.99E-08 Stretch = 0.177196884947D+01 0.1771969E+01 0.79E-08 0.45E-08 Bend = 0.600280042207D+01 0.6002801E+01 0.52E-06 0.87E-07 Proper Torsion = 0.143573425245D+01 0.1435734E+01 0.22E-06 0.15E-06 Out-of-Plane = 0.424896217850D-07 0.4248962E-07 0.11E-14 0.25E-07 Stretch-bend = -0.100971507409D+01 -0.1009715E+01 0.35E-06 0.35E-06 Electrostatic = 0.254303161863D+02 0.2543032E+02 0.12E-05 0.46E-07 Van der Waals = 0.811908647129D+01 0.8119086E+01 0.21E-06 0.25E-07 Total Energy = 41.750 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [DECKUR,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 31 0 0 Numbers of high, medium and low quality bend parameters = 51 0 6 Numbers of high, medium and low quality torsion parameters = 51 0 33 Interactions examined: 172 of 172 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.588911256808D+02 -0.5889112E+02 0.96E-06 0.16E-07 Stretch = 0.169239768190D+01 0.1692398E+01 0.32E-07 0.19E-07 Bend = 0.703440611852D+01 0.7034404E+01 0.18E-05 0.26E-06 Proper Torsion = -0.253614458273D+01 -0.2536145E+01 0.63E-06 0.25E-06 Out-of-Plane = 0.246157340132D+00 0.2461574E+00 0.38E-07 0.15E-06 Stretch-bend = 0.404443140557D+00 0.4044433E+00 0.12E-06 0.31E-06 Electrostatic = -0.927770991530D+02 -0.9277710E+02 0.46E-06 0.49E-08 Van der Waals = 0.270447137739D+02 0.2704471E+02 0.20E-06 0.74E-08 Total Energy = -58.891 kcal/mol Read 20 atoms. Structure name, if any, appears on next line: [DEDCIY,20,20,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 0 3 Numbers of high, medium and low quality bend parameters = 25 0 11 Numbers of high, medium and low quality torsion parameters = 28 0 25 Interactions examined: 110 of 110 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.423396544797D+02 0.4233965E+02 0.15E-05 0.35E-07 Stretch = 0.246969181784D+01 0.2469692E+01 0.64E-07 0.26E-07 Bend = 0.135618013493D+02 0.1356180E+02 0.13E-05 0.99E-07 Proper Torsion = 0.490775390723D+01 0.4907753E+01 0.44E-06 0.90E-07 Out-of-Plane = 0.360675484803D-02 0.3606755E-02 0.27E-10 0.76E-08 Stretch-bend = -0.764939549181D+00 -0.7649388E+00 0.78E-06 0.10E-05 Electrostatic = 0.600578680981D+01 0.6005787E+01 0.39E-06 0.65E-07 Van der Waals = 0.161559533899D+02 0.1615595E+02 0.94E-06 0.58E-07 Total Energy = 42.340 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [DEDSIO,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 1 4 Numbers of high, medium and low quality bend parameters = 40 0 14 Numbers of high, medium and low quality torsion parameters = 43 0 23 Interactions examined: 150 of 150 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.138380234365D+01 0.1383807E+01 0.46E-05 0.33E-05 Stretch = 0.173651709526D+01 0.1736517E+01 0.24E-07 0.14E-07 Bend = 0.943244099739D+01 0.9432446E+01 0.36E-05 0.38E-06 Proper Torsion = 0.237237570867D+01 0.2372375E+01 0.46E-06 0.19E-06 Out-of-Plane = 0.111403851401D-01 0.1114039E-01 0.43E-09 0.38E-07 Stretch-bend = -0.736532648814D-01 -0.7365394E-01 0.68E-06 0.92E-05 Electrostatic = -0.245679625430D+02 -0.2456796E+02 0.10E-06 0.42E-08 Van der Waals = 0.124729439651D+02 0.1247294E+02 0.66E-06 0.53E-07 Total Energy = 1.384 kcal/mol Read 24 atoms. Structure name, if any, appears on next line: [DEFGIE,24,24,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 20 0 4 Numbers of high, medium and low quality bend parameters = 27 0 10 Numbers of high, medium and low quality torsion parameters = 30 0 16 Interactions examined: 107 of 107 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.308048543964D+02 0.3080486E+02 0.96E-06 0.31E-07 Stretch = 0.217703564915D+01 0.2177036E+01 0.79E-07 0.36E-07 Bend = 0.851040413306D+01 0.8510402E+01 0.24E-05 0.28E-06 Proper Torsion = 0.596369392426D+01 0.5963693E+01 0.13E-05 0.21E-06 Out-of-Plane = 0.361333130339D-01 0.3613332E-01 0.24E-08 0.66E-07 Stretch-bend = 0.358499813472D+00 0.3585007E+00 0.85E-06 0.24E-05 Electrostatic = -0.115773048706D+02 -0.1157730E+02 0.31E-07 0.26E-08 Van der Waals = 0.253363924340D+02 0.2533639E+02 0.92E-06 0.36E-07 Total Energy = 30.805 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [DEFLEF,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 4 2 Numbers of high, medium and low quality bend parameters = 42 2 10 Numbers of high, medium and low quality torsion parameters = 37 0 40 Interactions examined: 162 of 162 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.291330579878D+03 -0.2913306E+03 0.13E-04 0.46E-07 Stretch = 0.300809662799D+01 0.3008096E+01 0.41E-06 0.14E-06 Bend = 0.363591467262D+02 0.3635914E+02 0.44E-05 0.12E-06 Proper Torsion = 0.185723503274D+02 0.1857235E+02 0.78E-06 0.42E-07 Out-of-Plane = 0.150654981358D+01 0.1506550E+01 0.22E-07 0.14E-07 Stretch-bend = -0.525940735419D+01 -0.5259409E+01 0.16E-05 0.30E-06 Electrostatic = -0.374127351687D+03 -0.3741273E+03 0.18E-05 0.49E-08 Van der Waals = 0.286100356677D+02 0.2861004E+02 0.73E-06 0.25E-07 Total Energy = -291.331 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [DEFPUZ,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 13 0 5 Numbers of high, medium and low quality bend parameters = 12 0 17 Numbers of high, medium and low quality torsion parameters = 3 0 30 Interactions examined: 80 of 80 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.103578820516D+03 -0.1035788E+03 0.64E-05 0.62E-07 Stretch = 0.400539180795D+00 0.4005391E+00 0.81E-07 0.20E-06 Bend = 0.499466148671D+01 0.4994656E+01 0.59E-05 0.12E-05 Proper Torsion = -0.160432496186D+00 -0.1604328E+00 0.29E-06 0.18E-05 Out-of-Plane = 0.273218286820D-06 0.2732183E-06 0.38E-14 0.14E-07 Stretch-bend = -0.361781742089D+00 -0.3617809E+00 0.86E-06 0.24E-05 Electrostatic = -0.115993305001D+03 -0.1159933E+03 0.36E-05 0.31E-07 Van der Waals = 0.754149778248D+01 0.7541498E+01 0.75E-07 0.10E-07 Total Energy = -103.579 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [DEFTUD,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 5 Numbers of high, medium and low quality bend parameters = 30 0 15 Numbers of high, medium and low quality torsion parameters = 20 0 37 Interactions examined: 130 of 130 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.187927871397D+02 -0.1879278E+02 0.91E-05 0.49E-06 Stretch = 0.291039367218D+01 0.2910394E+01 0.43E-07 0.15E-07 Bend = 0.182376652196D+02 0.1823767E+02 0.57E-05 0.31E-06 Proper Torsion = 0.135854370432D+01 0.1358544E+01 0.49E-07 0.36E-07 Out-of-Plane = 0.140868179579D+00 0.1408682E+00 0.74E-08 0.52E-07 Stretch-bend = 0.785728547203D+00 0.7857285E+00 0.15E-06 0.19E-06 Electrostatic = -0.802589891394D+02 -0.8025899E+02 0.17E-05 0.21E-07 Van der Waals = 0.380330026767D+02 0.3803300E+02 0.17E-05 0.46E-07 Total Energy = -18.793 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [DEFVAL,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 0 5 Numbers of high, medium and low quality bend parameters = 38 0 15 Numbers of high, medium and low quality torsion parameters = 32 0 34 Interactions examined: 151 of 151 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.149218363863D+02 0.1492184E+02 0.33E-05 0.22E-06 Stretch = 0.299186787064D+01 0.2991868E+01 0.15E-06 0.50E-07 Bend = 0.150725486509D+02 0.1507255E+02 0.50E-05 0.33E-06 Proper Torsion = 0.956411302764D+01 0.9564110E+01 0.32E-05 0.34E-06 Out-of-Plane = 0.233687664919D+00 0.2336877E+00 0.41E-08 0.18E-07 Stretch-bend = 0.625208652578D-01 0.6252065E-01 0.21E-06 0.34E-05 Electrostatic = -0.409282197275D+02 -0.4092822E+02 0.89E-06 0.22E-07 Van der Waals = 0.279253180344D+02 0.2792532E+02 0.27E-06 0.97E-08 Total Energy = 14.922 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [DEFYUI,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 16 0 2 Numbers of high, medium and low quality bend parameters = 26 0 5 Numbers of high, medium and low quality torsion parameters = 24 0 20 Interactions examined: 93 of 93 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.181566332876D+02 0.1815663E+02 0.18E-05 0.10E-06 Stretch = 0.114006983615D+01 0.1140070E+01 0.11E-06 0.99E-07 Bend = 0.146585903964D+02 0.1465859E+02 0.20E-05 0.14E-06 Proper Torsion = -0.379293906838D+01 -0.3792938E+01 0.84E-06 0.22E-06 Out-of-Plane = 0.278856425847D-01 0.2788564E-01 0.12E-08 0.42E-07 Stretch-bend = -0.558044870530D+00 -0.5580449E+00 0.20E-07 0.35E-07 Electrostatic = -0.242523302877D+01 -0.2425233E+01 0.14E-06 0.58E-07 Van der Waals = 0.910630438013D+01 0.9106304E+01 0.21E-06 0.23E-07 Total Energy = 18.157 kcal/mol Read 37 atoms. Structure name, if any, appears on next line: [DEGRIQ,37,37,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 4 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 3 has 4 PI electrons SUBRING 4 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 4 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 40 0 0 Numbers of high, medium and low quality bend parameters = 67 0 5 Numbers of high, medium and low quality torsion parameters = 82 0 22 Interactions examined: 216 of 216 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.421479683894D+01 -0.4214796E+01 0.12E-05 0.30E-06 Stretch = 0.502102331730D+01 0.5021023E+01 0.44E-07 0.87E-08 Bend = 0.487663235136D+01 0.4876630E+01 0.25E-05 0.52E-06 Proper Torsion = 0.206651225018D+02 0.2066512E+02 0.48E-06 0.23E-07 Out-of-Plane = 0.827777625950D+01 0.8277777E+01 0.50E-06 0.60E-07 Stretch-bend = 0.763837782067D-01 0.7638346E-01 0.32E-06 0.42E-05 Electrostatic = -0.981981188234D+02 -0.9819812E+02 0.13E-05 0.13E-07 Van der Waals = 0.550663837763D+02 0.5506638E+02 0.41E-06 0.75E-08 Total Energy = -4.215 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [DEKRUG,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons PI PAIR ON DICOORD N 11 SUBRING 2 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 17 0 2 Numbers of high, medium and low quality bend parameters = 25 0 7 Numbers of high, medium and low quality torsion parameters = 20 0 25 Interactions examined: 96 of 96 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.500389761108D+02 -0.5003897E+02 0.52E-05 0.10E-06 Stretch = 0.135612760903D+01 0.1356128E+01 0.25E-06 0.18E-06 Bend = 0.115017200141D+02 0.1150172E+02 0.23E-05 0.20E-06 Proper Torsion = 0.787321168702D+01 0.7873211E+01 0.30E-06 0.39E-07 Out-of-Plane = 0.818871975766D-01 0.8188719E-01 0.46E-08 0.56E-07 Stretch-bend = -0.275319133786D+00 -0.2753185E+00 0.60E-06 0.22E-05 Electrostatic = -0.735324789752D+02 -0.7353248E+02 0.83E-05 0.11E-06 Van der Waals = 0.295587549044D+01 0.2955875E+01 0.94E-07 0.32E-07 Total Energy = -50.039 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [DEMBIG,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 19 0 5 Numbers of high, medium and low quality bend parameters = 25 0 14 Numbers of high, medium and low quality torsion parameters = 16 0 36 Interactions examined: 115 of 115 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.234395102532D+02 0.2343951E+02 0.18E-05 0.77E-07 Stretch = 0.134497982366D+01 0.1344980E+01 0.59E-07 0.44E-07 Bend = 0.126201435587D+02 0.1262014E+02 0.25E-05 0.20E-06 Proper Torsion = -0.239969490978D+01 -0.2399696E+01 0.49E-06 0.20E-06 Out-of-Plane = 0.936122332175D-03 0.9361224E-03 0.46E-10 0.49E-07 Stretch-bend = 0.961055491210D+00 0.9610557E+00 0.20E-06 0.21E-06 Electrostatic = -0.679433003316D+01 -0.6794330E+01 0.39E-06 0.57E-07 Van der Waals = 0.177064202002D+02 0.1770642E+02 0.70E-06 0.39E-07 Total Energy = 23.440 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [DERZUV,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 0 4 Numbers of high, medium and low quality bend parameters = 37 0 18 Numbers of high, medium and low quality torsion parameters = 26 0 42 Interactions examined: 154 of 154 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.730332804643D+02 0.7303329E+02 0.66E-05 0.90E-07 Stretch = 0.627908903606D+01 0.6279089E+01 0.41E-06 0.66E-07 Bend = 0.163557938634D+02 0.1635580E+02 0.49E-05 0.30E-06 Proper Torsion = 0.160135219469D+02 0.1601352E+02 0.12E-05 0.72E-07 Out-of-Plane = 0.243570153935D+00 0.2435701E+00 0.20E-07 0.82E-07 Stretch-bend = -0.345322357499D+00 -0.3453233E+00 0.97E-06 0.28E-05 Electrostatic = 0.127427302615D+02 0.1274273E+02 0.11E-05 0.84E-07 Van der Waals = 0.217438975599D+02 0.2174390E+02 0.83E-06 0.38E-07 Total Energy = 73.033 kcal/mol Read 19 atoms. Structure name, if any, appears on next line: [DESWUT,19,19,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 17 0 2 Numbers of high, medium and low quality bend parameters = 22 0 8 Numbers of high, medium and low quality torsion parameters = 13 0 21 Interactions examined: 83 of 83 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.412309224581D+02 0.4123093E+02 0.24E-06 0.58E-08 Stretch = 0.115570419820D+01 0.1155704E+01 0.18E-06 0.15E-06 Bend = 0.532694382138D+01 0.5326945E+01 0.10E-05 0.19E-06 Proper Torsion = -0.281705664559D+01 -0.2817057E+01 0.10E-07 0.37E-08 Out-of-Plane = 0.130039201445D-03 0.1300392E-03 0.18E-11 0.14E-07 Stretch-bend = -0.211338277849D-01 -0.2113407E-01 0.24E-06 0.11E-04 Electrostatic = 0.311734535683D+02 0.3117345E+02 0.72E-06 0.23E-07 Van der Waals = 0.641288130443D+01 0.6412881E+01 0.41E-06 0.63E-07 Total Energy = 41.231 kcal/mol Read 9 atoms. Structure name, if any, appears on next line: [DESYOP,9,9,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 6 1 1 Numbers of high, medium and low quality bend parameters = 7 0 3 Numbers of high, medium and low quality torsion parameters = 4 0 4 Interactions examined: 26 of 26 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.277886632518D+02 0.2778866E+02 0.61E-06 0.22E-07 Stretch = 0.245975383316D+00 0.2459754E+00 0.81E-08 0.33E-07 Bend = 0.413191445581D+01 0.4131913E+01 0.17E-05 0.42E-06 Proper Torsion = -0.529999717283D+00 -0.5300000E+00 0.25E-06 0.48E-06 Out-of-Plane = 0.583155147343D-07 0.5831551E-07 0.41E-14 0.70E-07 Stretch-bend = -0.114980413244D+00 -0.1149799E+00 0.55E-06 0.48E-05 Electrostatic = 0.220097913677D+02 0.2200979E+02 0.95E-06 0.43E-07 Van der Waals = 0.204596211716D+01 0.2045962E+01 0.22E-07 0.11E-07 Total Energy = 27.789 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [DEWHOC,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 0 1 Numbers of high, medium and low quality bend parameters = 44 0 8 Numbers of high, medium and low quality torsion parameters = 42 0 29 Interactions examined: 154 of 154 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.879768346090D+02 0.8797682E+02 0.13E-04 0.14E-06 Stretch = 0.321914866876D+01 0.3219149E+01 0.33E-07 0.10E-07 Bend = 0.207984050961D+02 0.2079840E+02 0.42E-05 0.20E-06 Proper Torsion = 0.929302357371D+00 0.9293020E+00 0.32E-06 0.34E-06 Out-of-Plane = 0.187565507189D-01 0.1875655E-01 0.91E-09 0.49E-07 Stretch-bend = 0.811041985734D+00 0.8110424E+00 0.38E-06 0.47E-06 Electrostatic = 0.286691523026D+02 0.2866915E+02 0.91E-06 0.32E-07 Van der Waals = 0.335310276477D+02 0.3353103E+02 0.11E-05 0.33E-07 Total Energy = 87.977 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [DEXCIS,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 26 0 2 Numbers of high, medium and low quality bend parameters = 36 0 13 Numbers of high, medium and low quality torsion parameters = 36 0 40 Interactions examined: 153 of 153 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.385230601628D+01 -0.3852303E+01 0.35E-05 0.90E-06 Stretch = 0.407345036775D+01 0.4073450E+01 0.28E-06 0.69E-07 Bend = 0.913560906356D+01 0.9135614E+01 0.53E-05 0.58E-06 Proper Torsion = 0.198311810497D+01 0.1983117E+01 0.15E-05 0.75E-06 Out-of-Plane = 0.970867950548D-01 0.9708681E-01 0.15E-07 0.15E-06 Stretch-bend = -0.259307377310D+01 -0.2593075E+01 0.10E-05 0.40E-06 Electrostatic = -0.339004371774D+02 -0.3390044E+02 0.78E-06 0.23E-07 Van der Waals = 0.173519406029D+02 0.1735194E+02 0.45E-06 0.26E-07 Total Energy = -3.852 kcal/mol Read 24 atoms. Structure name, if any, appears on next line: [DEXGIW,24,24,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 2 Numbers of high, medium and low quality bend parameters = 34 0 8 Numbers of high, medium and low quality torsion parameters = 41 0 20 Interactions examined: 128 of 128 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.598608790556D+02 -0.5986087E+02 0.49E-05 0.82E-07 Stretch = 0.917451307162D+00 0.9174513E+00 0.45E-07 0.49E-07 Bend = 0.536631478397D+01 0.5366317E+01 0.20E-05 0.37E-06 Proper Torsion = 0.143391805432D+01 0.1433917E+01 0.15E-05 0.10E-05 Out-of-Plane = 0.174145431995D+00 0.1741454E+00 0.17E-08 0.96E-08 Stretch-bend = -0.347146774962D-02 -0.3471988E-02 0.52E-06 0.15E-03 Electrostatic = -0.825847583069D+02 -0.8258476E+02 0.34E-05 0.41E-07 Van der Waals = 0.148355211416D+02 0.1483552E+02 0.56E-06 0.38E-07 Total Energy = -59.861 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [DHOADS01,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 0 1 Numbers of high, medium and low quality bend parameters = 41 0 9 Numbers of high, medium and low quality torsion parameters = 31 0 41 Interactions examined: 152 of 152 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.380800246686D+02 0.3808002E+02 0.76E-05 0.20E-06 Stretch = 0.216241550894D+01 0.2162415E+01 0.24E-06 0.11E-06 Bend = 0.132866461184D+02 0.1328664E+02 0.40E-05 0.30E-06 Proper Torsion = 0.634296140564D-01 0.6342947E-01 0.15E-06 0.23E-05 Out-of-Plane = 0.556015969830D-02 0.5560160E-02 0.15E-10 0.27E-08 Stretch-bend = -0.425342688991D+00 -0.4253429E+00 0.20E-06 0.47E-06 Electrostatic = 0.543801228933D+01 0.5438012E+01 0.17E-06 0.31E-07 Van der Waals = 0.175493036672D+02 0.1754930E+02 0.61E-06 0.35E-07 Total Energy = 38.080 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [DICYOD,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 3 Numbers of high, medium and low quality bend parameters = 26 0 17 Numbers of high, medium and low quality torsion parameters = 12 0 38 Interactions examined: 118 of 118 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.148707449603D+02 0.1487074E+02 0.41E-05 0.27E-06 Stretch = 0.229170012102D+01 0.2291700E+01 0.37E-08 0.16E-08 Bend = 0.788014514958D+01 0.7880143E+01 0.20E-05 0.25E-06 Proper Torsion = 0.282548160639D+01 0.2825479E+01 0.26E-05 0.91E-06 Out-of-Plane = 0.199808455850D+00 0.1998085E+00 0.76E-08 0.38E-07 Stretch-bend = 0.446415107413D+00 0.4464154E+00 0.29E-06 0.64E-06 Electrostatic = -0.192724767374D+02 -0.1927248E+02 0.54E-06 0.28E-07 Van der Waals = 0.204996712574D+02 0.2049967E+02 0.12E-05 0.60E-07 Total Energy = 14.871 kcal/mol Read 40 atoms. Structure name, if any, appears on next line: [DIGLEK,40,40,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 38 2 2 Numbers of high, medium and low quality bend parameters = 54 1 14 Numbers of high, medium and low quality torsion parameters = 63 0 42 Interactions examined: 216 of 216 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.877406672530D+02 0.8774067E+02 0.20E-05 0.23E-07 Stretch = 0.541992688158D+01 0.5419926E+01 0.72E-06 0.13E-06 Bend = 0.136154578273D+02 0.1361546E+02 0.54E-05 0.40E-06 Proper Torsion = 0.428701009150D+01 0.4287009E+01 0.13E-05 0.31E-06 Out-of-Plane = 0.926652017957D-01 0.9266521E-01 0.86E-08 0.92E-07 Stretch-bend = 0.244992333715D+00 0.2449936E+00 0.13E-05 0.52E-05 Electrostatic = 0.192026192185D+02 0.1920262E+02 0.16E-05 0.82E-07 Van der Waals = 0.448779956987D+02 0.4487799E+02 0.12E-05 0.26E-07 Total Energy = 87.741 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [DILCOQ,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 0 3 Numbers of high, medium and low quality bend parameters = 44 0 14 Numbers of high, medium and low quality torsion parameters = 40 0 34 Interactions examined: 164 of 164 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.509386628958D+02 -0.5093867E+02 0.44E-05 0.86E-07 Stretch = 0.222767645778D+01 0.2227677E+01 0.66E-07 0.30E-07 Bend = 0.700993120043D+01 0.7009928E+01 0.35E-05 0.49E-06 Proper Torsion = -0.224218974941D+01 -0.2242191E+01 0.13E-05 0.59E-06 Out-of-Plane = 0.119026818645D-01 0.1190268E-01 0.62E-09 0.52E-07 Stretch-bend = -0.542234156093D+00 -0.5422350E+00 0.80E-06 0.15E-05 Electrostatic = -0.727026669788D+02 -0.7270267E+02 0.26E-06 0.35E-08 Van der Waals = 0.152989176484D+02 0.1529892E+02 0.12E-06 0.80E-08 Total Energy = -50.939 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [DIPDAH10,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 2 PI electrons SUBRING 3 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 0 1 Numbers of high, medium and low quality bend parameters = 45 0 11 Numbers of high, medium and low quality torsion parameters = 55 0 30 Interactions examined: 172 of 172 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.720554603234D+01 0.7205547E+01 0.13E-05 0.18E-06 Stretch = 0.166614503274D+01 0.1666145E+01 0.54E-07 0.32E-07 Bend = 0.137124516301D+02 0.1371245E+02 0.16E-05 0.12E-06 Proper Torsion = 0.186394780727D+02 0.1863948E+02 0.13E-05 0.70E-07 Out-of-Plane = 0.308069025946D-02 0.3080691E-02 0.20E-10 0.65E-08 Stretch-bend = 0.362788934090D+00 0.3627889E+00 0.48E-07 0.13E-06 Electrostatic = -0.436411615191D+02 -0.4364116E+02 0.25E-05 0.56E-07 Van der Waals = 0.164627631916D+02 0.1646276E+02 0.36E-06 0.22E-07 Total Energy = 7.206 kcal/mol Read 14 atoms. Structure name, if any, appears on next line: [DIVVEJ,14,14,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 12 0 1 Numbers of high, medium and low quality bend parameters = 14 0 4 Numbers of high, medium and low quality torsion parameters = 12 0 8 Interactions examined: 51 of 51 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.315498658064D+03 -0.3154987E+03 0.84E-06 0.27E-08 Stretch = 0.277711785420D+01 0.2777117E+01 0.36E-06 0.13E-06 Bend = 0.169585659600D+01 0.1695858E+01 0.10E-05 0.62E-06 Proper Torsion = 0.136200027477D+01 0.1362000E+01 0.17E-06 0.12E-06 Out-of-Plane = 0.201636225743D-06 0.2016362E-06 0.14E-13 0.71E-07 Stretch-bend = 0.246304635551D+00 0.2463055E+00 0.82E-06 0.33E-05 Electrostatic = -0.326381577039D+03 -0.3263816E+03 0.15E-04 0.45E-07 Van der Waals = 0.480163941340D+01 0.4801640E+01 0.33E-06 0.69E-07 Total Energy = -315.499 kcal/mol Read 22 atoms. Structure name, if any, appears on next line: [DIXJEZ,22,22,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 20 0 3 Numbers of high, medium and low quality bend parameters = 26 0 12 Numbers of high, medium and low quality torsion parameters = 8 0 40 Interactions examined: 109 of 109 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.262020999759D+02 0.2620210E+02 0.78E-06 0.30E-07 Stretch = 0.188541929166D+01 0.1885419E+01 0.77E-07 0.41E-07 Bend = 0.107708662373D+02 0.1077087E+02 0.21E-05 0.19E-06 Proper Torsion = 0.150038862926D+01 0.1500389E+01 0.59E-06 0.39E-06 Out-of-Plane = 0.110081866778D-05 0.1100819E-05 0.16E-12 0.14E-06 Stretch-bend = -0.722431119036D+00 -0.7224315E+00 0.42E-06 0.58E-06 Electrostatic = -0.634580105104D+01 -0.6345801E+01 0.17E-06 0.27E-07 Van der Waals = 0.191136568869D+02 0.1911366E+02 0.11E-06 0.58E-08 Total Energy = 26.202 kcal/mol Read 34 atoms. Structure name, if any, appears on next line: [DIYPOQ,34,34,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 32 0 3 Numbers of high, medium and low quality bend parameters = 47 0 15 Numbers of high, medium and low quality torsion parameters = 56 0 39 Interactions examined: 192 of 192 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.481878842373D+02 -0.4818789E+02 0.49E-05 0.10E-06 Stretch = 0.605658932949D+01 0.6056589E+01 0.20E-06 0.34E-07 Bend = 0.131731474805D+02 0.1317315E+02 0.67E-06 0.51E-07 Proper Torsion = 0.459053506611D+01 0.4590533E+01 0.23E-05 0.50E-06 Out-of-Plane = 0.242066867887D-01 0.2420669E-01 0.24E-10 0.98E-09 Stretch-bend = 0.153401232236D+01 0.1534011E+01 0.16E-05 0.10E-05 Electrostatic = -0.973219449984D+02 -0.9732195E+02 0.74E-05 0.76E-07 Van der Waals = 0.237555698759D+02 0.2375557E+02 0.42E-06 0.18E-07 Total Energy = -48.188 kcal/mol Read 16 atoms. Structure name, if any, appears on next line: [DIYPUW,16,16,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 13 0 4 Numbers of high, medium and low quality bend parameters = 15 0 18 Numbers of high, medium and low quality torsion parameters = 0 0 44 Interactions examined: 94 of 94 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.360440878388D+02 0.3604409E+02 0.24E-05 0.67E-07 Stretch = 0.138746456018D+01 0.1387465E+01 0.16E-06 0.11E-06 Bend = 0.144370126493D+01 0.1443702E+01 0.12E-05 0.83E-06 Proper Torsion = 0.203793879355D+02 0.2037939E+02 0.87E-06 0.43E-07 Out-of-Plane = 0.575888352810D+01 0.5758883E+01 0.52E-07 0.90E-08 Stretch-bend = -0.505854224710D+00 -0.5058533E+00 0.93E-06 0.18E-05 Electrostatic = 0.273079235655D+01 0.2730792E+01 0.73E-07 0.27E-07 Van der Waals = 0.484971241827D+01 0.4849712E+01 0.46E-07 0.96E-08 Total Energy = 36.044 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [DOCWUN,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 3 Numbers of high, medium and low quality bend parameters = 27 0 13 Numbers of high, medium and low quality torsion parameters = 23 0 27 Interactions examined: 116 of 116 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.830107949810D+02 0.8301080E+02 0.61E-06 0.74E-08 Stretch = 0.238187146714D+01 0.2381871E+01 0.53E-08 0.22E-08 Bend = 0.783676307025D+01 0.7836765E+01 0.17E-05 0.22E-06 Proper Torsion = 0.124325550147D+02 0.1243255E+02 0.46E-05 0.37E-06 Out-of-Plane = 0.207002421487D+00 0.2070024E+00 0.97E-08 0.47E-07 Stretch-bend = 0.124208852583D+01 0.1242089E+01 0.39E-06 0.31E-06 Electrostatic = 0.325181664663D+02 0.3251817E+02 0.88E-06 0.27E-07 Van der Waals = 0.263923480153D+02 0.2639235E+02 0.68E-06 0.26E-07 Total Energy = 83.011 kcal/mol Read 15 atoms. Structure name, if any, appears on next line: [DOSNOO,15,15,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #2 from 4 atoms --- -- O #14 is doubly bonded to atom S #2 -- O #15 is doubly bonded to atom S #2 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 9 4 2 Numbers of high, medium and low quality bend parameters = 10 5 12 Numbers of high, medium and low quality torsion parameters = 6 3 29 Interactions examined: 80 of 80 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.155689660940D+03 -0.1556897E+03 0.58E-05 0.37E-07 Stretch = 0.945113240781D+00 0.9451132E+00 0.59E-07 0.62E-07 Bend = 0.460571036371D+01 0.4605710E+01 0.81E-06 0.18E-06 Proper Torsion = 0.103515173260D+02 0.1035152E+02 0.60E-06 0.58E-07 Out-of-Plane = 0.847304843528D-01 0.8473049E-01 0.76E-09 0.90E-08 Stretch-bend = -0.459119496726D+00 -0.4591193E+00 0.15E-06 0.32E-06 Electrostatic = -0.174878857040D+03 -0.1748788E+03 0.12E-04 0.68E-07 Van der Waals = 0.366124418188D+01 0.3661244E+01 0.28E-07 0.76E-08 Total Energy = -155.690 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [DOTNIJ,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 15 0 3 Numbers of high, medium and low quality bend parameters = 19 0 8 Numbers of high, medium and low quality torsion parameters = 22 0 14 Interactions examined: 81 of 81 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.406825936230D+02 0.4068259E+02 0.68E-06 0.17E-07 Stretch = 0.278536431850D+01 0.2785364E+01 0.41E-06 0.15E-06 Bend = 0.389555547181D+01 0.3895557E+01 0.12E-05 0.31E-06 Proper Torsion = 0.162394913056D+02 0.1623949E+02 0.11E-05 0.68E-07 Out-of-Plane = 0.694042911951D-01 0.6940430E-01 0.54E-08 0.78E-07 Stretch-bend = 0.933229625222D+00 0.9332293E+00 0.30E-06 0.32E-06 Electrostatic = -0.107012832676D+02 -0.1070128E+02 0.19E-06 0.18E-07 Van der Waals = 0.274608318783D+02 0.2746083E+02 0.12E-05 0.43E-07 Total Energy = 40.683 kcal/mol Read 15 atoms. Structure name, if any, appears on next line: [DOTVEN,15,15,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 4 atoms --- -- O #8 is doubly bonded to atom S #1 -- O #7 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 9 5 1 Numbers of high, medium and low quality bend parameters = 10 8 7 Numbers of high, medium and low quality torsion parameters = 4 10 17 Interactions examined: 71 of 71 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.218722474135D+03 -0.2187225E+03 0.99E-06 0.45E-08 Stretch = 0.181980739529D+01 0.1819807E+01 0.15E-07 0.82E-08 Bend = 0.657692726154D+01 0.6576927E+01 0.76E-07 0.12E-07 Proper Torsion = 0.867608194166D+01 0.8676083E+01 0.28E-06 0.33E-07 Out-of-Plane = 0.844235149263D-01 0.8442352E-01 0.47E-08 0.56E-07 Stretch-bend = 0.434245373406D+00 0.4342456E+00 0.27E-06 0.63E-06 Electrostatic = -0.242739286633D+03 -0.2427393E+03 0.14E-04 0.56E-07 Van der Waals = 0.642532701100D+01 0.6425327E+01 0.19E-06 0.29E-07 Total Energy = -218.722 kcal/mol Read 17 atoms. Structure name, if any, appears on next line: [DOWDEY,17,17,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 13 1 3 Numbers of high, medium and low quality bend parameters = 14 0 11 Numbers of high, medium and low quality torsion parameters = 4 0 21 Interactions examined: 67 of 67 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.104418800223D+03 -0.1044188E+03 0.13E-06 0.13E-08 Stretch = 0.121462362913D+01 0.1214624E+01 0.59E-07 0.48E-07 Bend = 0.139610617003D+02 0.1396106E+02 0.59E-05 0.43E-06 Proper Torsion = 0.611578605944D+00 0.6115782E+00 0.44E-06 0.72E-06 Out-of-Plane = 0.691644597945D-06 0.6916446E-06 0.32E-13 0.46E-07 Stretch-bend = -0.943682606072D+00 -0.9436836E+00 0.10E-05 0.11E-05 Electrostatic = -0.134822076172D+03 -0.1348221E+03 0.63E-05 0.47E-07 Van der Waals = 0.155596939271D+02 0.1555969E+02 0.36E-06 0.23E-07 Total Energy = -104.419 kcal/mol Read 20 atoms. Structure name, if any, appears on next line: [DOZFON,20,20,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 15 3 1 Numbers of high, medium and low quality bend parameters = 20 3 10 Numbers of high, medium and low quality torsion parameters = 14 0 26 Interactions examined: 92 of 92 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.167983696215D+03 0.1679837E+03 0.79E-05 0.47E-07 Stretch = 0.233082542985D+01 0.2330826E+01 0.14E-06 0.59E-07 Bend = 0.864957821196D+01 0.8649577E+01 0.11E-05 0.12E-06 Proper Torsion = 0.356619558399D+01 0.3566195E+01 0.57E-06 0.16E-06 Out-of-Plane = 0.506404688579D-01 0.5064047E-01 0.24E-08 0.48E-07 Stretch-bend = 0.137871883373D+01 0.1378719E+01 0.14E-06 0.10E-06 Electrostatic = 0.141574354507D+03 0.1415744E+03 0.16E-05 0.11E-07 Van der Waals = 0.104333831799D+02 0.1043338E+02 0.19E-06 0.18E-07 Total Energy = 167.984 kcal/mol Read 15 atoms. Structure name, if any, appears on next line: [DOZNIP,15,15,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS PI PAIR ON DICOORD N 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 2 9 4 Numbers of high, medium and low quality bend parameters = 0 6 15 Numbers of high, medium and low quality torsion parameters = 0 0 25 Interactions examined: 61 of 61 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.231483094230D+03 -0.2314831E+03 0.97E-06 0.42E-08 Stretch = 0.113924828833D+01 0.1139248E+01 0.36E-07 0.32E-07 Bend = 0.158874874799D+02 0.1588748E+02 0.11E-04 0.66E-06 Proper Torsion = 0.127743378626D+02 0.1277434E+02 0.18E-05 0.14E-06 Out-of-Plane = 0.401075455378D+01 0.4010755E+01 0.31E-07 0.78E-08 Stretch-bend = -0.453683582492D+00 -0.4536839E+00 0.36E-06 0.79E-06 Electrostatic = -0.276268498373D+03 -0.2762685E+03 0.47E-05 0.17E-07 Van der Waals = 0.114272595412D+02 0.1142726E+02 0.96E-07 0.84E-08 Total Energy = -231.483 kcal/mol Read 22 atoms. Structure name, if any, appears on next line: [DUBNET,22,22,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 3 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 1 Numbers of high, medium and low quality bend parameters = 39 0 6 Numbers of high, medium and low quality torsion parameters = 39 0 33 Interactions examined: 141 of 141 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.132613009340D+02 -0.1326129E+02 0.94E-05 0.71E-06 Stretch = 0.310779536558D+01 0.3107795E+01 0.11E-06 0.36E-07 Bend = 0.502201518557D+02 0.5022016E+02 0.96E-05 0.19E-06 Proper Torsion = -0.439071932825D+01 -0.4390720E+01 0.56E-06 0.13E-06 Out-of-Plane = 0.221200908859D+01 0.2212009E+01 0.14E-06 0.61E-07 Stretch-bend = -0.357054916373D+01 -0.3570548E+01 0.16E-05 0.44E-06 Electrostatic = -0.727196671358D+02 -0.7271967E+02 0.16E-05 0.22E-07 Van der Waals = 0.118796783840D+02 0.1187968E+02 0.61E-06 0.51E-07 Total Energy = -13.261 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [DUJHEV,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 4 atoms --- -- O #2 is doubly bonded to atom S #1 -- O #3 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 12 2 4 Numbers of high, medium and low quality bend parameters = 13 1 16 Numbers of high, medium and low quality torsion parameters = 8 0 30 Interactions examined: 86 of 86 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.480072638205D+01 0.4800723E+01 0.38E-05 0.79E-06 Stretch = 0.180983752624D+01 0.1809837E+01 0.18E-06 0.10E-06 Bend = 0.758246427751D+01 0.7582462E+01 0.29E-05 0.39E-06 Proper Torsion = 0.657293735603D+00 0.6572933E+00 0.54E-06 0.81E-06 Out-of-Plane = 0.312908700392D-06 0.3129087E-06 0.33E-13 0.10E-06 Stretch-bend = 0.418872357411D+00 0.4188726E+00 0.21E-06 0.50E-06 Electrostatic = -0.218423752601D+02 -0.2184237E+02 0.46E-06 0.21E-07 Van der Waals = 0.161746334325D+02 0.1617463E+02 0.41E-06 0.25E-07 Total Energy = 4.801 kcal/mol Read 12 atoms. Structure name, if any, appears on next line: [DUKVAG,12,12,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 8 0 4 Numbers of high, medium and low quality bend parameters = 4 0 13 Numbers of high, medium and low quality torsion parameters = 0 0 20 Interactions examined: 49 of 49 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.374312093134D+02 -0.3743121E+02 0.41E-05 0.11E-06 Stretch = 0.220936916480D+00 0.2209369E+00 0.22E-07 0.10E-06 Bend = 0.591143129304D+01 0.5911427E+01 0.43E-05 0.72E-06 Proper Torsion = 0.516496469783D-06 0.3814697E-06 0.14E-06 0.30 Out-of-Plane = 0.343035775194D-06 0.3430358E-06 0.47E-13 0.14E-06 Stretch-bend = -0.200947419452D+00 -0.2009476E+00 0.15E-06 0.74E-06 Electrostatic = -0.430107983387D+02 -0.4301080E+02 0.11E-05 0.25E-07 Van der Waals = -0.351832624368D+00 -0.3518326E+00 0.39E-08 0.11E-07 Total Energy = -37.431 kcal/mol Read 24 atoms. Structure name, if any, appears on next line: [DUPHEB,24,24,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 19 3 2 Numbers of high, medium and low quality bend parameters = 26 5 6 Numbers of high, medium and low quality torsion parameters = 24 4 17 Interactions examined: 106 of 106 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.313837245929D+02 0.3138372E+02 0.23E-05 0.73E-07 Stretch = 0.303659420490D+01 0.3036594E+01 0.29E-06 0.96E-07 Bend = 0.140672398177D+02 0.1406724E+02 0.20E-05 0.14E-06 Proper Torsion = 0.970200793940D+01 0.9702007E+01 0.16E-05 0.16E-06 Out-of-Plane = 0.912559131785D-01 0.9125591E-01 0.99E-08 0.11E-06 Stretch-bend = -0.676517916363D+00 -0.6765170E+00 0.10E-05 0.15E-05 Electrostatic = -0.223000162765D+02 -0.2230002E+02 0.13E-06 0.57E-08 Van der Waals = 0.274631609106D+02 0.2746316E+02 0.56E-06 0.20E-07 Total Energy = 31.384 kcal/mol Read 17 atoms. Structure name, if any, appears on next line: [DUVXIB,17,17,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 16 0 2 Numbers of high, medium and low quality bend parameters = 21 0 8 Numbers of high, medium and low quality torsion parameters = 9 0 29 Interactions examined: 85 of 85 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.731778400026D+02 -0.7317783E+02 0.64E-05 0.88E-07 Stretch = 0.773753662648D+00 0.7737537E+00 0.40E-07 0.52E-07 Bend = 0.807165155263D+01 0.8071656E+01 0.47E-05 0.58E-06 Proper Torsion = -0.258593925617D+00 -0.2585946E+00 0.65E-06 0.25E-05 Out-of-Plane = 0.372538491961D-06 0.3725385E-06 0.26E-13 0.70E-07 Stretch-bend = -0.681313800876D-01 -0.6813225E-01 0.87E-06 0.13E-04 Electrostatic = -0.941924655784D+02 -0.9419247E+02 0.12E-05 0.12E-07 Van der Waals = 0.124959452937D+02 0.1249594E+02 0.32E-06 0.25E-07 Total Energy = -73.178 kcal/mol Read 21 atoms. Structure name, if any, appears on next line: [DUWKUB,21,21,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 0 3 Numbers of high, medium and low quality bend parameters = 16 0 16 Numbers of high, medium and low quality torsion parameters = 1 0 33 Interactions examined: 87 of 87 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.599365816399D+02 0.5993658E+02 0.98E-06 0.16E-07 Stretch = 0.226007289865D+01 0.2260073E+01 0.48E-07 0.21E-07 Bend = 0.111666134585D+02 0.1116661E+02 0.11E-05 0.96E-07 Proper Torsion = 0.134708310410D+02 0.1347083E+02 0.20E-05 0.15E-06 Out-of-Plane = 0.107920699636D+01 0.1079207E+01 0.66E-07 0.61E-07 Stretch-bend = 0.596853929197D+00 0.5968533E+00 0.67E-06 0.11E-05 Electrostatic = 0.194196348772D+02 0.1941964E+02 0.90E-06 0.46E-07 Van der Waals = 0.119433684389D+02 0.1194337E+02 0.48E-06 0.40E-07 Total Energy = 59.937 kcal/mol Read 12 atoms. Structure name, if any, appears on next line: [DUXTIZ,12,12,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 11 0 0 Numbers of high, medium and low quality bend parameters = 10 0 4 Numbers of high, medium and low quality torsion parameters = 7 0 9 Interactions examined: 41 of 41 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.978657782237D+02 0.9786578E+02 0.22E-05 0.22E-07 Stretch = 0.669555928207D+00 0.6695560E+00 0.93E-07 0.14E-06 Bend = 0.561928861030D+01 0.5619289E+01 0.31E-06 0.55E-07 Proper Torsion = 0.634000948630D+00 0.6340010E+00 0.51E-07 0.81E-07 Out-of-Plane = 0.779958092305D-06 0.7799582E-06 0.12E-12 0.16E-06 Stretch-bend = 0.135271052859D+00 0.1352717E+00 0.69E-06 0.51E-05 Electrostatic = 0.840591724270D+02 0.8405917E+02 0.12E-05 0.14E-07 Van der Waals = 0.674848847675D+01 0.6748488E+01 0.51E-07 0.75E-08 Total Energy = 97.866 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [DUXWUO,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 2 3 Numbers of high, medium and low quality bend parameters = 34 4 12 Numbers of high, medium and low quality torsion parameters = 35 3 27 Interactions examined: 145 of 145 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.549187096321D+02 0.5491871E+02 0.83E-06 0.15E-07 Stretch = 0.282877390831D+01 0.2828774E+01 0.54E-06 0.19E-06 Bend = 0.798849713396D+01 0.7988492E+01 0.51E-05 0.64E-06 Proper Torsion = 0.426759129720D+01 0.4267592E+01 0.18E-06 0.42E-07 Out-of-Plane = 0.770256501862D-01 0.7702564E-01 0.57E-08 0.74E-07 Stretch-bend = -0.444914378200D+00 -0.4449144E+00 0.74E-08 0.17E-07 Electrostatic = 0.192317981266D+02 0.1923180E+02 0.45E-07 0.24E-08 Van der Waals = 0.209699378940D+02 0.2096994E+02 0.38E-06 0.18E-07 Total Energy = 54.919 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [DUXXAV,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 4 3 Numbers of high, medium and low quality bend parameters = 33 6 13 Numbers of high, medium and low quality torsion parameters = 35 4 31 Interactions examined: 153 of 153 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.769299997405D+02 0.7693000E+02 0.56E-06 0.73E-08 Stretch = 0.253237975002D+01 0.2532379E+01 0.36E-06 0.14E-06 Bend = 0.347842332228D+01 0.3478420E+01 0.38E-05 0.11E-05 Proper Torsion = 0.868716653166D+01 0.8687168E+01 0.16E-05 0.18E-06 Out-of-Plane = 0.132947741740D-01 0.1329478E-01 0.86E-09 0.65E-07 Stretch-bend = 0.261671751163D+00 0.2616732E+00 0.15E-05 0.57E-05 Electrostatic = 0.426196376704D+02 0.4261964E+02 0.11E-05 0.27E-07 Van der Waals = 0.193374259407D+02 0.1933743E+02 0.71E-06 0.37E-07 Total Energy = 76.930 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [FACMIF,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 3 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 2 2 Numbers of high, medium and low quality bend parameters = 40 2 13 Numbers of high, medium and low quality torsion parameters = 40 0 45 Interactions examined: 169 of 169 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.769578068464D+02 0.7695781E+02 0.26E-05 0.34E-07 Stretch = 0.626047629471D+01 0.6260477E+01 0.77E-06 0.12E-06 Bend = 0.322803552273D+02 0.3228036E+02 0.21E-05 0.66E-07 Proper Torsion = -0.297473094257D+00 -0.2974744E+00 0.13E-05 0.43E-05 Out-of-Plane = 0.517487214204D-01 0.5174873E-01 0.51E-08 0.98E-07 Stretch-bend = -0.726806835380D+01 -0.7268065E+01 0.29E-05 0.40E-06 Electrostatic = 0.292968625332D+02 0.2929686E+02 0.88E-06 0.30E-07 Van der Waals = 0.166339055177D+02 0.1663391E+02 0.11E-06 0.64E-08 Total Energy = 76.958 kcal/mol Read 16 atoms. Structure name, if any, appears on next line: [FADMIG,16,16,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 16 0 1 Numbers of high, medium and low quality bend parameters = 22 0 5 Numbers of high, medium and low quality torsion parameters = 28 0 12 Interactions examined: 84 of 84 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.645187693414D+02 0.6451878E+02 0.66E-05 0.10E-06 Stretch = 0.140667489584D+01 0.1406675E+01 0.85E-07 0.61E-07 Bend = 0.175246128103D+02 0.1752462E+02 0.72E-05 0.41E-06 Proper Torsion = 0.609664535826D+01 0.6096645E+01 0.48E-06 0.79E-07 Out-of-Plane = 0.239509119170D+01 0.2395092E+01 0.58E-06 0.24E-06 Stretch-bend = -0.367427452443D+00 -0.3674275E+00 0.16E-07 0.43E-07 Electrostatic = 0.249478123982D+02 0.2494781E+02 0.13E-05 0.51E-07 Van der Waals = 0.125153601396D+02 0.1251536E+02 0.26E-06 0.21E-07 Total Energy = 64.519 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [FAHSUC,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 5 Numbers of high, medium and low quality bend parameters = 28 0 18 Numbers of high, medium and low quality torsion parameters = 15 0 43 Interactions examined: 131 of 131 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.563112160493D+02 -0.5631121E+02 0.54E-05 0.96E-07 Stretch = 0.218935512941D+01 0.2189356E+01 0.48E-06 0.22E-06 Bend = 0.309771206242D+02 0.3097713E+02 0.65E-05 0.21E-06 Proper Torsion = 0.255142064310D+01 0.2551421E+01 0.46E-07 0.18E-07 Out-of-Plane = 0.918483065395D+00 0.9184831E+00 0.47E-07 0.51E-07 Stretch-bend = -0.264447346419D+01 -0.2644472E+01 0.16E-05 0.60E-06 Electrostatic = -0.112066464943D+03 -0.1120665E+03 0.53E-05 0.47E-07 Van der Waals = 0.217633428960D+02 0.2176334E+02 0.92E-06 0.42E-07 Total Energy = -56.311 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [FAJWIW,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 16 0 2 Numbers of high, medium and low quality bend parameters = 18 0 10 Numbers of high, medium and low quality torsion parameters = 8 0 18 Interactions examined: 72 of 72 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.217924626018D+03 -0.2179246E+03 0.44E-05 0.20E-07 Stretch = 0.806719594965D+00 0.8067196E+00 0.53E-07 0.66E-07 Bend = 0.796605286147D+01 0.7966053E+01 0.15E-06 0.19E-07 Proper Torsion = 0.251252604127D+01 0.2512526E+01 0.48E-06 0.19E-06 Out-of-Plane = 0.184545883344D-06 0.1845459E-06 0.77E-15 0.42E-08 Stretch-bend = -0.300384903659D+00 -0.3003860E+00 0.10E-05 0.35E-05 Electrostatic = -0.246307285265D+03 -0.2463073E+03 0.38E-05 0.15E-07 Van der Waals = 0.173977454690D+02 0.1739775E+02 0.34E-06 0.19E-07 Total Energy = -217.925 kcal/mol Read 12 atoms. Structure name, if any, appears on next line: [FAMYUN,12,12,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 11 0 1 Numbers of high, medium and low quality bend parameters = 19 0 2 Numbers of high, medium and low quality torsion parameters = 20 0 9 Interactions examined: 62 of 62 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.203062593354D+02 -0.2030626E+02 0.17E-05 0.85E-07 Stretch = 0.965623525782D-01 0.9656235E-01 0.12E-07 0.12E-06 Bend = 0.287356158434D+01 0.2873560E+01 0.16E-05 0.57E-06 Proper Torsion = 0.293197954363D+01 0.2931979E+01 0.36E-06 0.12E-06 Out-of-Plane = 0.169245532443D-06 0.1692456E-06 0.60E-14 0.36E-07 Stretch-bend = -0.153772862595D+00 -0.1537724E+00 0.42E-06 0.27E-05 Electrostatic = -0.280237233712D+02 -0.2802372E+02 0.23E-06 0.82E-08 Van der Waals = 0.196913324863D+01 0.1969133E+01 0.11E-06 0.56E-07 Total Energy = -20.306 kcal/mol Read 13 atoms. Structure name, if any, appears on next line: [FAPLUD,13,13,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 5 bonds to atom P #1 from 4 atoms --- -- O #8 is doubly bonded to atom P #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 9 2 2 Numbers of high, medium and low quality bend parameters = 11 0 10 Numbers of high, medium and low quality torsion parameters = 10 0 18 Interactions examined: 62 of 62 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.389042680388D+03 -0.3890427E+03 0.17E-04 0.43E-07 Stretch = 0.327149801561D+01 0.3271498E+01 0.29E-06 0.88E-07 Bend = 0.947506594194D+01 0.9475070E+01 0.41E-05 0.43E-06 Proper Torsion = 0.335944814329D+01 0.3359448E+01 0.19E-06 0.56E-07 Out-of-Plane = 0.898341296411D-02 0.8983414E-02 0.72E-09 0.81E-07 Stretch-bend = -0.247147502186D+00 -0.2471473E+00 0.18E-06 0.73E-06 Electrostatic = -0.408418130212D+03 -0.4084181E+03 0.89E-05 0.22E-07 Van der Waals = 0.350760181264D+01 0.3507602E+01 0.75E-07 0.21E-07 Total Energy = -389.043 kcal/mol Read 12 atoms. Structure name, if any, appears on next line: [FARWEA,12,12,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 8 2 1 Numbers of high, medium and low quality bend parameters = 10 1 5 Numbers of high, medium and low quality torsion parameters = 2 0 12 Interactions examined: 41 of 41 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.592657377810D+02 -0.5926574E+02 0.22E-05 0.36E-07 Stretch = 0.557488918347D+00 0.5574889E+00 0.43E-10 0.77E-10 Bend = 0.118769892675D+02 0.1187699E+02 0.18E-05 0.15E-06 Proper Torsion = 0.284607945690D+01 0.2846080E+01 0.13E-06 0.46E-07 Out-of-Plane = 0.398451750306D-06 0.3984518E-06 0.10E-13 0.26E-07 Stretch-bend = -0.369455073330D+00 -0.3694554E+00 0.35E-06 0.96E-06 Electrostatic = -0.851752844616D+02 -0.8517529E+02 0.68E-05 0.79E-07 Van der Waals = 0.109984437127D+02 0.1099844E+02 0.11E-05 0.97E-07 Total Energy = -59.266 kcal/mol Read 15 atoms. Structure name, if any, appears on next line: [FASGUB,15,15,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 11 0 3 Numbers of high, medium and low quality bend parameters = 8 0 11 Numbers of high, medium and low quality torsion parameters = 4 0 16 Interactions examined: 53 of 53 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.842590353915D+02 0.8425903E+02 0.22E-05 0.26E-07 Stretch = 0.771833345699D+00 0.7718333E+00 0.45E-07 0.58E-07 Bend = 0.111841727023D+02 0.1118417E+02 0.58E-05 0.52E-06 Proper Torsion = 0.772440074824D+01 0.7724401E+01 0.23E-06 0.30E-07 Out-of-Plane = 0.532971066426D+00 0.5329711E+00 0.18E-07 0.33E-07 Stretch-bend = 0.298367798606D+00 0.2983678E+00 0.28E-09 0.93E-09 Electrostatic = 0.540203991301D+02 0.5402040E+02 0.19E-05 0.36E-07 Van der Waals = 0.972689060018D+01 0.9726890E+01 0.99E-06 0.10E-06 Total Energy = 84.259 kcal/mol Read 35 atoms. Structure name, if any, appears on next line: [FATLIV,35,35,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 1 7 Numbers of high, medium and low quality bend parameters = 40 0 27 Numbers of high, medium and low quality torsion parameters = 32 0 59 Interactions examined: 195 of 195 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.562214107980D+02 -0.5622141E+02 0.19E-05 0.33E-07 Stretch = 0.219575396813D+01 0.2195754E+01 0.39E-06 0.18E-06 Bend = 0.110716148076D+02 0.1107161E+02 0.15E-05 0.14E-06 Proper Torsion = 0.122773230668D+02 0.1227732E+02 0.51E-05 0.41E-06 Out-of-Plane = 0.482833872675D-01 0.4828339E-01 0.29E-09 0.60E-08 Stretch-bend = 0.372816779372D+00 0.3728166E+00 0.16E-06 0.42E-06 Electrostatic = -0.107143651027D+03 -0.1071436E+03 0.48E-05 0.45E-07 Van der Waals = 0.249564482201D+02 0.2495645E+02 0.62E-06 0.25E-07 Total Energy = -56.221 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [FBATNB,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 6 4 Numbers of high, medium and low quality bend parameters = 34 3 17 Numbers of high, medium and low quality torsion parameters = 32 0 41 Interactions examined: 159 of 159 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.116441531032D+03 0.1164415E+03 0.10E-04 0.89E-07 Stretch = 0.440244449644D+01 0.4402445E+01 0.13E-06 0.30E-07 Bend = 0.185251873799D+02 0.1852519E+02 0.84E-06 0.45E-07 Proper Torsion = 0.249301253809D+02 0.2493012E+02 0.49E-05 0.20E-06 Out-of-Plane = 0.301583641848D+01 0.3015836E+01 0.18E-06 0.60E-07 Stretch-bend = 0.157690162566D+01 0.1576899E+01 0.27E-05 0.17E-05 Electrostatic = 0.265128719799D+02 0.2651287E+02 0.12E-05 0.45E-07 Van der Waals = 0.374781637504D+02 0.3747816E+02 0.92E-06 0.25E-07 Total Energy = 116.442 kcal/mol Read 24 atoms. Structure name, if any, appears on next line: [FECXEQ,24,24,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 1 Numbers of high, medium and low quality bend parameters = 33 0 7 Numbers of high, medium and low quality torsion parameters = 22 0 24 Interactions examined: 110 of 110 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.905909540736D+02 0.9059097E+02 0.36E-05 0.39E-07 Stretch = 0.178160147353D+01 0.1781601E+01 0.28E-06 0.16E-06 Bend = 0.119992495408D+02 0.1199925E+02 0.18E-05 0.15E-06 Proper Torsion = 0.884049584891D+01 0.8840497E+01 0.12E-05 0.13E-06 Out-of-Plane = 0.546259160464D+00 0.5462592E+00 0.43E-08 0.80E-08 Stretch-bend = 0.724288341136D+00 0.7242890E+00 0.60E-06 0.83E-06 Electrostatic = 0.468637637994D+02 0.4686376E+02 0.19E-05 0.40E-07 Van der Waals = 0.198352959093D+02 0.1983529E+02 0.12E-05 0.60E-07 Total Energy = 90.591 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [FEGSEP,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 14 4 0 Numbers of high, medium and low quality bend parameters = 21 10 1 Numbers of high, medium and low quality torsion parameters = 24 10 15 Interactions examined: 99 of 99 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.817433421369D+02 -0.8174335E+02 0.50E-05 0.62E-07 Stretch = 0.108727258141D+01 0.1087273E+01 0.18E-06 0.16E-06 Bend = 0.128199805843D+02 0.1281998E+02 0.19E-05 0.15E-06 Proper Torsion = -0.224390682718D+02 -0.2243907E+02 0.53E-05 0.24E-06 Out-of-Plane = 0.105523600695D+00 0.1055236E+00 0.48E-09 0.45E-08 Stretch-bend = -0.934023172130D+00 -0.9340230E+00 0.21E-06 0.22E-06 Electrostatic = -0.729175024670D+02 -0.7291750E+02 0.67E-05 0.92E-07 Van der Waals = 0.534475007597D+00 0.5344750E+00 0.21E-07 0.39E-07 Total Energy = -81.743 kcal/mol Read 14 atoms. Structure name, if any, appears on next line: [FEHDAX,14,14,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 11 0 3 Numbers of high, medium and low quality bend parameters = 11 0 13 Numbers of high, medium and low quality torsion parameters = 2 0 30 Interactions examined: 70 of 70 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.177451577668D+02 -0.1774516E+02 0.71E-05 0.40E-06 Stretch = 0.308158352173D+01 0.3081583E+01 0.22E-07 0.71E-08 Bend = 0.131846488183D+02 0.1318464E+02 0.98E-05 0.75E-06 Proper Torsion = 0.404238605530D+01 0.4042386E+01 0.48E-06 0.12E-06 Out-of-Plane = 0.299450828707D-01 0.2994508E-01 0.92E-10 0.31E-08 Stretch-bend = -0.282079187016D+01 -0.2820789E+01 0.30E-05 0.11E-05 Electrostatic = -0.371153161605D+02 -0.3711531E+02 0.17E-05 0.45E-07 Van der Waals = 0.185238678562D+01 0.1852387E+01 0.73E-07 0.39E-07 Total Energy = -17.745 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [FEJJEJ,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 4 Numbers of high, medium and low quality bend parameters = 28 0 15 Numbers of high, medium and low quality torsion parameters = 31 0 28 Interactions examined: 128 of 128 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.506019591923D+01 0.5060197E+01 0.96E-06 0.19E-06 Stretch = 0.224422790584D+01 0.2244228E+01 0.26E-06 0.11E-06 Bend = 0.519346618972D+01 0.5193467E+01 0.47E-06 0.91E-07 Proper Torsion = 0.151895191606D+01 0.1518952E+01 0.14E-06 0.94E-07 Out-of-Plane = 0.854662484013D-02 0.8546625E-02 0.42E-09 0.50E-07 Stretch-bend = -0.589296339117D+00 -0.5892969E+00 0.54E-06 0.91E-06 Electrostatic = -0.204299740161D+02 -0.2042997E+02 0.41E-06 0.20E-07 Van der Waals = 0.171142736380D+02 0.1711427E+02 0.13E-05 0.78E-07 Total Energy = 5.060 kcal/mol Read 20 atoms. Structure name, if any, appears on next line: [FELYIE,20,20,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 0 2 Numbers of high, medium and low quality bend parameters = 27 0 5 Numbers of high, medium and low quality torsion parameters = 23 0 19 Interactions examined: 94 of 94 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.164798207033D+02 0.1647982E+02 0.15E-05 0.88E-07 Stretch = 0.915539830366D+00 0.9155397E+00 0.15E-06 0.16E-06 Bend = 0.281486106683D+01 0.2814861E+01 0.76E-08 0.27E-08 Proper Torsion = -0.348657471313D+01 -0.3486574E+01 0.30E-06 0.87E-07 Out-of-Plane = 0.335531290512D-02 0.3355313E-02 0.45E-10 0.14E-07 Stretch-bend = 0.281721926519D+00 0.2817222E+00 0.29E-06 0.10E-05 Electrostatic = 0.583659606422D+01 0.5836596E+01 0.52E-07 0.89E-08 Van der Waals = 0.101143212156D+02 0.1011432E+02 0.49E-06 0.49E-07 Total Energy = 16.480 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [FELYUQ,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 0 1 Numbers of high, medium and low quality bend parameters = 36 0 4 Numbers of high, medium and low quality torsion parameters = 39 0 11 Interactions examined: 115 of 115 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.686068338844D+02 0.6860683E+02 0.53E-06 0.77E-08 Stretch = 0.283551855278D+01 0.2835520E+01 0.76E-06 0.27E-06 Bend = 0.720622983208D+01 0.7206230E+01 0.15E-06 0.20E-07 Proper Torsion = 0.114094570540D+01 0.1140946E+01 0.68E-06 0.60E-06 Out-of-Plane = 0.171564583040D-01 0.1715646E-01 0.29E-08 0.17E-06 Stretch-bend = 0.111410826932D+01 0.1114108E+01 0.78E-06 0.70E-06 Electrostatic = 0.262677946703D+02 0.2626780E+02 0.89E-06 0.34E-07 Van der Waals = 0.300250803962D+02 0.3002508E+02 0.67E-06 0.22E-07 Total Energy = 68.607 kcal/mol Read 17 atoms. Structure name, if any, appears on next line: [FENHAH,17,17,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 15 0 2 Numbers of high, medium and low quality bend parameters = 18 0 9 Numbers of high, medium and low quality torsion parameters = 8 0 21 Interactions examined: 73 of 73 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.340006819489D+02 0.3400068E+02 0.29E-05 0.86E-07 Stretch = 0.981048670937D+00 0.9810486E+00 0.15E-06 0.15E-06 Bend = 0.138960356536D+01 0.1389602E+01 0.17E-05 0.13E-05 Proper Torsion = -0.301084029153D+01 -0.3010840E+01 0.12E-06 0.41E-07 Out-of-Plane = 0.122270125931D-06 0.1222701E-06 0.30E-14 0.25E-07 Stretch-bend = 0.116617183005D-01 0.1166210E-01 0.38E-06 0.33E-04 Electrostatic = 0.301770522829D+02 0.3017705E+02 0.74E-06 0.24E-07 Van der Waals = 0.445215588073D+01 0.4452156E+01 0.29E-06 0.65E-07 Total Energy = 34.001 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [FENJIR,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 31 0 1 Numbers of high, medium and low quality bend parameters = 56 0 5 Numbers of high, medium and low quality torsion parameters = 58 0 28 Interactions examined: 179 of 179 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.181060986638D+02 -0.1810611E+02 0.71E-05 0.39E-06 Stretch = 0.589265327426D+01 0.5892654E+01 0.19E-06 0.32E-07 Bend = 0.253028523074D+02 0.2530285E+02 0.54E-05 0.21E-06 Proper Torsion = 0.104899303422D+02 0.1048993E+02 0.40E-05 0.38E-06 Out-of-Plane = 0.112481274875D+01 0.1124813E+01 0.93E-07 0.82E-07 Stretch-bend = -0.244368160774D+01 -0.2443682E+01 0.82E-06 0.34E-06 Electrostatic = -0.804777659007D+02 -0.8047776E+02 0.56E-05 0.69E-07 Van der Waals = 0.220051001721D+02 0.2200510E+02 0.18E-05 0.83E-07 Total Energy = -18.106 kcal/mol Read 34 atoms. Structure name, if any, appears on next line: [FENJOX,34,34,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 32 0 2 Numbers of high, medium and low quality bend parameters = 55 0 7 Numbers of high, medium and low quality torsion parameters = 53 0 25 Interactions examined: 174 of 174 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.219640507202D+01 0.2196403E+01 0.20E-05 0.93E-06 Stretch = 0.406849657718D+01 0.4068496E+01 0.35E-06 0.86E-07 Bend = 0.116557724638D+02 0.1165577E+02 0.31E-05 0.27E-06 Proper Torsion = 0.234496320304D+01 0.2344964E+01 0.11E-05 0.45E-06 Out-of-Plane = 0.451313114624D-01 0.4513131E-01 0.31E-08 0.68E-07 Stretch-bend = 0.115229773302D+01 0.1152298E+01 0.24E-06 0.21E-06 Electrostatic = -0.450858267085D+02 -0.4508583E+02 0.17E-06 0.37E-08 Van der Waals = 0.280155704919D+02 0.2801557E+02 0.81E-06 0.29E-07 Total Energy = 2.196 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [FENJUD,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 0 1 Numbers of high, medium and low quality bend parameters = 53 0 2 Numbers of high, medium and low quality torsion parameters = 74 0 13 Interactions examined: 171 of 171 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.152176213668D+02 -0.1521763E+02 0.43E-05 0.28E-06 Stretch = 0.157852619728D+01 0.1578526E+01 0.30E-06 0.19E-06 Bend = 0.115535991324D+02 0.1155360E+02 0.23E-06 0.19E-07 Proper Torsion = 0.264137737732D+01 0.2641372E+01 0.49E-05 0.19E-05 Out-of-Plane = 0.495982599391D-02 0.4959826E-02 0.10E-09 0.21E-07 Stretch-bend = -0.301318184169D+00 -0.3013187E+00 0.55E-06 0.18E-05 Electrostatic = -0.409343249007D+02 -0.4093432E+02 0.25E-05 0.62E-07 Van der Waals = 0.102395591851D+02 0.1023956E+02 0.12E-07 0.11E-08 Total Energy = -15.218 kcal/mol Read 21 atoms. Structure name, if any, appears on next line: [FENNUH,21,21,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 2 0 Numbers of high, medium and low quality bend parameters = 25 1 8 Numbers of high, medium and low quality torsion parameters = 0 0 34 Interactions examined: 88 of 88 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.431926560091D+02 -0.4319266E+02 0.53E-05 0.12E-06 Stretch = 0.531940803762D+00 0.5319408E+00 0.46E-07 0.86E-07 Bend = 0.206667809017D+01 0.2066679E+01 0.14E-05 0.67E-06 Proper Torsion = 0.148267122875D+02 0.1482671E+02 0.16E-05 0.11E-06 Out-of-Plane = 0.197733352381D+00 0.1977334E+00 0.20E-07 0.10E-06 Stretch-bend = 0.457161475497D+00 0.4571607E+00 0.79E-06 0.17E-05 Electrostatic = -0.777382463241D+02 -0.7773825E+02 0.44E-05 0.57E-07 Van der Waals = 0.164653643057D+02 0.1646536E+02 0.18E-05 0.11E-06 Total Energy = -43.193 kcal/mol Read 36 atoms. Structure name, if any, appears on next line: [FENYIG,36,36,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 34 2 1 Numbers of high, medium and low quality bend parameters = 58 0 10 Numbers of high, medium and low quality torsion parameters = 70 0 27 Interactions examined: 202 of 202 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.149265451826D+02 0.1492655E+02 0.57E-05 0.38E-06 Stretch = 0.361798088875D+01 0.3617981E+01 0.31E-06 0.85E-07 Bend = 0.306775520461D+02 0.3067756E+02 0.11E-05 0.37E-07 Proper Torsion = -0.333352889519D+01 -0.3333529E+01 0.58E-06 0.17E-06 Out-of-Plane = 0.719197319915D+00 0.7191973E+00 0.13E-07 0.18E-07 Stretch-bend = -0.351806624155D+00 -0.3518033E+00 0.33E-05 0.94E-05 Electrostatic = -0.337264641359D+02 -0.3372646E+02 0.82E-06 0.24E-07 Van der Waals = 0.173236145831D+02 0.1732361E+02 0.46E-06 0.27E-07 Total Energy = 14.927 kcal/mol Read 10 atoms. Structure name, if any, appears on next line: [FESCAH,10,10,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 9 0 0 Numbers of high, medium and low quality bend parameters = 12 0 0 Numbers of high, medium and low quality torsion parameters = 12 0 0 Interactions examined: 33 of 33 total, including unused params. Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.665684903402D+02 -0.6656850E+02 0.64E-05 0.96E-07 Stretch = 0.119118191645D+00 0.1191182E+00 0.71E-08 0.60E-07 Bend = 0.657542608444D+00 0.6575420E+00 0.62E-06 0.94E-06 Proper Torsion = 0.296999985982D+00 0.2969999E+00 0.84E-07 0.28E-06 Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00 Stretch-bend = -0.967818377176D-01 -0.9678160E-01 0.23E-06 0.24E-05 Electrostatic = -0.767374331536D+02 -0.7673743E+02 0.12E-05 0.16E-07 Van der Waals = 0.919206386513D+01 0.9192063E+01 0.53E-06 0.58E-07 Total Energy = -66.568 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [FESMIZ,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 0 1 Numbers of high, medium and low quality bend parameters = 35 0 4 Numbers of high, medium and low quality torsion parameters = 32 0 18 Interactions examined: 114 of 114 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.714883362757D+02 0.7148833E+02 0.92E-05 0.13E-06 Stretch = 0.338447800777D+01 0.3384478E+01 0.39E-06 0.12E-06 Bend = 0.704429873240D+01 0.7044295E+01 0.34E-05 0.49E-06 Proper Torsion = 0.319869260854D+01 0.3198692E+01 0.53E-06 0.16E-06 Out-of-Plane = 0.132393751287D+00 0.1323937E+00 0.37E-08 0.28E-07 Stretch-bend = 0.146316267250D-01 0.1463155E-01 0.72E-07 0.49E-05 Electrostatic = 0.329665901545D+02 0.3296659E+02 0.73E-06 0.22E-07 Van der Waals = 0.247472513945D+02 0.2474725E+02 0.12E-06 0.47E-08 Total Energy = 71.488 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [FETWOQ,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 31 0 1 Numbers of high, medium and low quality bend parameters = 53 0 9 Numbers of high, medium and low quality torsion parameters = 60 0 47 Interactions examined: 201 of 201 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.148865439643D+02 -0.1488654E+02 0.36E-05 0.24E-06 Stretch = 0.177753754190D+01 0.1777538E+01 0.42E-07 0.24E-07 Bend = 0.100925523348D+02 0.1009256E+02 0.18E-05 0.17E-06 Proper Torsion = 0.148553429436D+02 0.1485534E+02 0.18E-05 0.12E-06 Out-of-Plane = 0.439240327197D-01 0.4392404E-01 0.92E-09 0.21E-07 Stretch-bend = -0.612059443372D+00 -0.6120605E+00 0.11E-05 0.18E-05 Electrostatic = -0.513913606749D+02 -0.5139136E+02 0.56E-06 0.11E-07 Van der Waals = 0.103475193009D+02 0.1034752E+02 0.38E-06 0.37E-07 Total Energy = -14.887 kcal/mol Read 19 atoms. Structure name, if any, appears on next line: [FEVNUP,19,19,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 0 1 Numbers of high, medium and low quality bend parameters = 26 0 6 Numbers of high, medium and low quality torsion parameters = 22 0 22 Interactions examined: 95 of 95 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.299706562055D+02 -0.2997066E+02 0.11E-05 0.38E-07 Stretch = 0.123656993458D+01 0.1236570E+01 0.17E-06 0.14E-06 Bend = 0.826405590871D+01 0.8264055E+01 0.66E-06 0.79E-07 Proper Torsion = 0.258197892081D+01 0.2581978E+01 0.11E-05 0.42E-06 Out-of-Plane = 0.175561054371D+00 0.1755611E+00 0.12E-08 0.67E-08 Stretch-bend = 0.653106534842D+00 0.6531062E+00 0.38E-06 0.58E-06 Electrostatic = -0.615678136884D+02 -0.6156781E+02 0.36E-05 0.59E-07 Van der Waals = 0.186858851296D+02 0.1868588E+02 0.65E-06 0.35E-07 Total Energy = -29.971 kcal/mol Read 19 atoms. Structure name, if any, appears on next line: [FEYLUQ,19,19,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 12 4 4 Numbers of high, medium and low quality bend parameters = 14 2 17 Numbers of high, medium and low quality torsion parameters = 4 0 43 Interactions examined: 100 of 100 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.716717059414D+02 -0.7167171E+02 0.12E-05 0.17E-07 Stretch = 0.867802902324D+00 0.8678029E+00 0.16E-07 0.18E-07 Bend = 0.112872549922D+02 0.1128726E+02 0.29E-06 0.26E-07 Proper Torsion = 0.488314409449D+01 0.4883143E+01 0.67E-06 0.14E-06 Out-of-Plane = 0.764648074016D+00 0.7646480E+00 0.54E-07 0.70E-07 Stretch-bend = 0.553583631857D+00 0.5535849E+00 0.12E-05 0.22E-05 Electrostatic = -0.116243796456D+03 -0.1162438E+03 0.68E-05 0.58E-07 Van der Waals = 0.262156568201D+02 0.2621566E+02 0.54E-06 0.21E-07 Total Energy = -71.672 kcal/mol Read 10 atoms. Structure name, if any, appears on next line: [FEZPOP,10,10,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 4 0 5 Numbers of high, medium and low quality bend parameters = 2 0 10 Numbers of high, medium and low quality torsion parameters = 0 0 12 Interactions examined: 33 of 33 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.121949864527D+01 0.1219499E+01 0.47E-06 0.38E-06 Stretch = 0.949378783863D+00 0.9493788E+00 0.64E-07 0.68E-07 Bend = 0.737363322149D+01 0.7373635E+01 0.11E-05 0.15E-06 Proper Torsion = 0.323509116829D-06 0.0000000E+00 0.32E-06 2.0 Out-of-Plane = 0.110893678802D-06 0.1108937E-06 0.83E-14 0.75E-07 Stretch-bend = -0.969256150690D+00 -0.9692566E+00 0.49E-06 0.50E-06 Electrostatic = -0.138776635204D+02 -0.1387766E+02 0.86E-06 0.62E-07 Van der Waals = 0.774340587658D+01 0.7743406E+01 0.58E-07 0.74E-08 Total Energy = 1.219 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [FEZRUX,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 8 PI electrons SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 0 3 Numbers of high, medium and low quality bend parameters = 36 0 14 Numbers of high, medium and low quality torsion parameters = 34 0 36 Interactions examined: 151 of 151 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.399235666097D+02 0.3992356E+02 0.55E-05 0.14E-06 Stretch = 0.259345457023D+01 0.2593455E+01 0.27E-06 0.10E-06 Bend = 0.115281370031D+02 0.1152813E+02 0.27E-05 0.23E-06 Proper Torsion = 0.726803414612D+01 0.7268034E+01 0.31E-06 0.43E-07 Out-of-Plane = 0.766007313698D-02 0.7660072E-02 0.13E-08 0.17E-06 Stretch-bend = 0.407934565391D+00 0.4079358E+00 0.12E-05 0.29E-05 Electrostatic = -0.181766233015D+02 -0.1817662E+02 0.10E-05 0.55E-07 Van der Waals = 0.362949695532D+02 0.3629497E+02 0.19E-05 0.52E-07 Total Energy = 39.924 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [FIBLIL,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 2 1 Numbers of high, medium and low quality bend parameters = 45 1 6 Numbers of high, medium and low quality torsion parameters = 56 0 18 Interactions examined: 156 of 156 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.896612178234D+02 0.8966122E+02 0.11E-05 0.12E-07 Stretch = 0.298896664816D+01 0.2988966E+01 0.42E-06 0.14E-06 Bend = 0.896663578485D+01 0.8966638E+01 0.18E-05 0.20E-06 Proper Torsion = 0.123088942957D+00 0.1230892E+00 0.29E-06 0.23E-05 Out-of-Plane = 0.381516179367D+00 0.3815162E+00 0.21E-07 0.54E-07 Stretch-bend = 0.122129228816D+01 0.1221291E+01 0.11E-05 0.90E-06 Electrostatic = 0.440452832501D+02 0.4404528E+02 0.28E-05 0.63E-07 Van der Waals = 0.319344347298D+02 0.3193443E+02 0.16E-06 0.50E-08 Total Energy = 89.661 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [FIHXID,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 31 0 2 Numbers of high, medium and low quality bend parameters = 49 0 8 Numbers of high, medium and low quality torsion parameters = 65 0 21 Interactions examined: 176 of 176 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.374803478551D+02 -0.3748035E+02 0.12E-05 0.31E-07 Stretch = 0.205518780242D+01 0.2055188E+01 0.14E-06 0.67E-07 Bend = 0.958068298815D+01 0.9580684E+01 0.72E-06 0.75E-07 Proper Torsion = 0.139826076307D+02 0.1398260E+02 0.36E-05 0.26E-06 Out-of-Plane = 0.302578782230D-01 0.3025788E-01 0.60E-09 0.20E-07 Stretch-bend = 0.328929543035D+00 0.3289304E+00 0.83E-06 0.25E-05 Electrostatic = -0.872509843475D+02 -0.8725098E+02 0.78E-05 0.89E-07 Van der Waals = 0.237929706498D+02 0.2379297E+02 0.75E-08 0.32E-09 Total Energy = -37.480 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [FIKJAK,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 13 9 1 Numbers of high, medium and low quality bend parameters = 20 0 18 Numbers of high, medium and low quality torsion parameters = 16 0 31 Interactions examined: 108 of 108 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.431226316379D+02 0.4312263E+02 0.32E-05 0.75E-07 Stretch = 0.460453288216D+01 0.4604533E+01 0.31E-06 0.68E-07 Bend = 0.913021354519D+01 0.9130219E+01 0.59E-05 0.65E-06 Proper Torsion = -0.390484080422D+01 -0.3904840E+01 0.33E-06 0.86E-07 Out-of-Plane = 0.651560814129D-02 0.6515609E-02 0.49E-09 0.76E-07 Stretch-bend = -0.745359539226D+00 -0.7453612E+00 0.17E-05 0.22E-05 Electrostatic = 0.129963591341D+02 0.1299636E+02 0.26E-06 0.20E-07 Van der Waals = 0.210352108117D+02 0.2103521E+02 0.12E-05 0.55E-07 Total Energy = 43.123 kcal/mol Read 19 atoms. Structure name, if any, appears on next line: [FIKZOO10,19,19,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 16 0 4 Numbers of high, medium and low quality bend parameters = 21 0 10 Numbers of high, medium and low quality torsion parameters = 27 0 17 Interactions examined: 95 of 95 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.115533021559D+02 0.1155330E+02 0.51E-05 0.44E-06 Stretch = 0.180027274403D+01 0.1800273E+01 0.16E-06 0.89E-07 Bend = 0.850040239384D+01 0.8500399E+01 0.38E-05 0.44E-06 Proper Torsion = 0.409014075429D+01 0.4090141E+01 0.65E-07 0.16E-07 Out-of-Plane = 0.446411000626D-02 0.4464110E-02 0.11E-09 0.25E-07 Stretch-bend = -0.629416723642D+00 -0.6294167E+00 0.19E-07 0.31E-07 Electrostatic = -0.175065404790D+02 -0.1750654E+02 0.18E-06 0.10E-07 Van der Waals = 0.152939793564D+02 0.1529398E+02 0.67E-06 0.43E-07 Total Energy = 11.553 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [FILGEM,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 1 2 Numbers of high, medium and low quality bend parameters = 33 0 8 Numbers of high, medium and low quality torsion parameters = 27 0 27 Interactions examined: 121 of 121 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.171304320328D+02 0.1713043E+02 0.20E-05 0.12E-06 Stretch = 0.207360860152D+01 0.2073609E+01 0.27E-06 0.13E-06 Bend = 0.430270273758D+01 0.4302703E+01 0.64E-06 0.15E-06 Proper Torsion = 0.775408249738D+01 0.7754082E+01 0.29E-06 0.38E-07 Out-of-Plane = 0.232423162301D-02 0.2324231E-02 0.19E-09 0.81E-07 Stretch-bend = 0.330261543919D+00 0.3302613E+00 0.25E-06 0.77E-06 Electrostatic = -0.263983974093D+02 -0.2639840E+02 0.36E-07 0.14E-08 Van der Waals = 0.290658498301D+02 0.2906585E+02 0.53E-06 0.18E-07 Total Energy = 17.130 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [FITGIY,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 0 0 Numbers of high, medium and low quality bend parameters = 42 0 6 Numbers of high, medium and low quality torsion parameters = 32 0 27 Interactions examined: 135 of 135 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.673277216475D+01 0.6732780E+01 0.69E-05 0.10E-05 Stretch = 0.865150075675D+00 0.8651502E+00 0.78E-07 0.90E-07 Bend = 0.150984472941D+02 0.1509846E+02 0.72E-05 0.48E-06 Proper Torsion = -0.129891326410D+00 -0.1298914E+00 0.69E-07 0.53E-06 Out-of-Plane = 0.622110534602D+00 0.6221106E+00 0.71E-07 0.11E-06 Stretch-bend = -0.378339414750D+00 -0.3783403E+00 0.89E-06 0.24E-05 Electrostatic = -0.212540662428D+02 -0.2125407E+02 0.22E-06 0.11E-07 Van der Waals = 0.119093612443D+02 0.1190936E+02 0.36E-06 0.30E-07 Total Energy = 6.733 kcal/mol Read 19 atoms. Structure name, if any, appears on next line: [FITTIL,19,19,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 17 0 3 Numbers of high, medium and low quality bend parameters = 19 0 13 Numbers of high, medium and low quality torsion parameters = 2 0 40 Interactions examined: 94 of 94 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.720381890856D+02 -0.7203819E+02 0.40E-05 0.55E-07 Stretch = 0.994065951169D+00 0.9940658E+00 0.25E-06 0.25E-06 Bend = 0.801434412683D+01 0.8014342E+01 0.18E-05 0.23E-06 Proper Torsion = 0.902154569049D-06 0.1788139E-06 0.72E-06 1.3 Out-of-Plane = 0.221287109514D-06 0.2212871E-06 0.14E-13 0.64E-07 Stretch-bend = -0.905783392717D+00 -0.9057827E+00 0.69E-06 0.77E-06 Electrostatic = -0.955157225817D+02 -0.9551572E+02 0.16E-05 0.17E-07 Van der Waals = 0.153749056873D+02 0.1537491E+02 0.10E-06 0.66E-08 Total Energy = -72.038 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [FIVNUT,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 2 1 Numbers of high, medium and low quality bend parameters = 45 1 9 Numbers of high, medium and low quality torsion parameters = 36 0 34 Interactions examined: 157 of 157 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.108712658377D+02 0.1087126E+02 0.61E-05 0.57E-06 Stretch = 0.291618024036D+01 0.2916180E+01 0.13E-06 0.45E-07 Bend = 0.608721998502D+01 0.6087215E+01 0.46E-05 0.75E-06 Proper Torsion = -0.123053577190D+01 -0.1230536E+01 0.21E-06 0.17E-06 Out-of-Plane = 0.792734287747D-01 0.7927344E-01 0.37E-08 0.47E-07 Stretch-bend = 0.995253064021D+00 0.9952523E+00 0.81E-06 0.82E-06 Electrostatic = -0.262819692776D+02 -0.2628197E+02 0.21E-06 0.79E-08 Van der Waals = 0.283058441691D+02 0.2830585E+02 0.11E-05 0.39E-07 Total Energy = 10.871 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [FIVRAD,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 32 0 1 Numbers of high, medium and low quality bend parameters = 51 0 5 Numbers of high, medium and low quality torsion parameters = 45 0 33 Interactions examined: 167 of 167 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.717106245609D+02 -0.7171062E+02 0.13E-06 0.19E-08 Stretch = 0.310201632406D+01 0.3102016E+01 0.12E-06 0.40E-07 Bend = 0.101169865614D+02 0.1011699E+02 0.16E-05 0.16E-06 Proper Torsion = -0.606705055829D+01 -0.6067051E+01 0.38E-06 0.62E-07 Out-of-Plane = 0.399926879271D-01 0.3999270E-01 0.96E-08 0.24E-06 Stretch-bend = -0.199728343394D+01 -0.1997283E+01 0.25E-07 0.12E-07 Electrostatic = -0.999964541414D+02 -0.9999645E+02 0.18E-05 0.18E-07 Van der Waals = 0.230911679993D+02 0.2309117E+02 0.25E-05 0.11E-06 Total Energy = -71.711 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [FODTUN,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 0 1 Numbers of high, medium and low quality bend parameters = 45 0 9 Numbers of high, medium and low quality torsion parameters = 54 0 29 Interactions examined: 165 of 165 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.779404488617D+01 0.7794043E+01 0.23E-05 0.29E-06 Stretch = 0.490995053640D+01 0.4909951E+01 0.20E-06 0.40E-07 Bend = 0.331840929938D+02 0.3318409E+02 0.71E-05 0.22E-06 Proper Torsion = -0.593348583151D+00 -0.5933486E+00 0.39E-07 0.66E-07 Out-of-Plane = 0.176329013598D-06 0.1763290E-06 0.11E-13 0.61E-07 Stretch-bend = -0.491878711679D+01 -0.4918787E+01 0.11E-05 0.22E-06 Electrostatic = -0.407558580882D+02 -0.4075586E+02 0.25E-05 0.62E-07 Van der Waals = 0.159679949678D+02 0.1596799E+02 0.12E-05 0.77E-07 Total Energy = 7.794 kcal/mol Read 35 atoms. Structure name, if any, appears on next line: [FOGVIG01,35,35,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #16 from 4 atoms --- -- O #17 is doubly bonded to atom S #16 -- O #18 is doubly bonded to atom S #16 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 5 3 Numbers of high, medium and low quality bend parameters = 36 6 14 Numbers of high, medium and low quality torsion parameters = 23 4 39 Interactions examined: 157 of 157 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.281870593345D+03 -0.2818706E+03 0.18E-04 0.65E-07 Stretch = 0.242105699564D+01 0.2421057E+01 0.98E-08 0.40E-08 Bend = 0.207513681828D+02 0.2075137E+02 0.25E-05 0.12E-06 Proper Torsion = 0.111142636500D+02 0.1111426E+02 0.12E-06 0.10E-07 Out-of-Plane = 0.115433737835D+01 0.1154338E+01 0.15E-06 0.13E-06 Stretch-bend = 0.535084902139D+00 0.5350862E+00 0.13E-05 0.23E-05 Electrostatic = -0.331544344988D+03 -0.3315443E+03 0.29E-05 0.89E-08 Van der Waals = 0.136976405333D+02 0.1369764E+02 0.11E-06 0.83E-08 Total Energy = -281.871 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [FOHXEF,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 4 Numbers of high, medium and low quality bend parameters = 35 0 13 Numbers of high, medium and low quality torsion parameters = 32 0 32 Interactions examined: 139 of 139 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.155803286659D+03 -0.1558033E+03 0.30E-05 0.19E-07 Stretch = 0.108462068929D+01 0.1084621E+01 0.94E-07 0.87E-07 Bend = 0.162636300745D+02 0.1626363E+02 0.16E-06 0.99E-08 Proper Torsion = 0.135489881664D+01 0.1354900E+01 0.71E-06 0.52E-06 Out-of-Plane = 0.140961774169D-01 0.1409618E-01 0.70E-09 0.49E-07 Stretch-bend = -0.267341378270D+00 -0.2673406E+00 0.78E-06 0.29E-05 Electrostatic = -0.189953286330D+03 -0.1899533E+03 0.87E-05 0.46E-07 Van der Waals = 0.157000952911D+02 0.1570010E+02 0.11E-06 0.73E-08 Total Energy = -155.803 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [FOJPAV,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 0 4 Numbers of high, medium and low quality bend parameters = 35 0 12 Numbers of high, medium and low quality torsion parameters = 38 0 27 Interactions examined: 140 of 140 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.112192213607D+02 0.1121922E+02 0.17E-05 0.15E-06 Stretch = 0.279247295933D+01 0.2792473E+01 0.36E-06 0.13E-06 Bend = 0.134860951130D+02 0.1348610E+02 0.22E-05 0.16E-06 Proper Torsion = 0.840510977708D+01 0.8405111E+01 0.58E-06 0.69E-07 Out-of-Plane = 0.161952934889D-01 0.1619529E-01 0.27E-10 0.17E-08 Stretch-bend = -0.139235591299D+01 -0.1392357E+01 0.60E-06 0.43E-06 Electrostatic = -0.296624814569D+02 -0.2966248E+02 0.15E-06 0.50E-08 Van der Waals = 0.175741855877D+02 0.1757419E+02 0.74E-06 0.42E-07 Total Energy = 11.219 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [FONCOA,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 0 2 Numbers of high, medium and low quality bend parameters = 49 0 11 Numbers of high, medium and low quality torsion parameters = 63 0 29 Interactions examined: 183 of 183 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.504318746817D+02 0.5043188E+02 0.25E-05 0.49E-07 Stretch = 0.286353266957D+01 0.2863533E+01 0.13E-06 0.44E-07 Bend = 0.834805409019D+01 0.8348054E+01 0.16E-06 0.19E-07 Proper Torsion = 0.794323090421D+01 0.7943233E+01 0.26E-05 0.33E-06 Out-of-Plane = 0.996640273512D+00 0.9966403E+00 0.68E-07 0.68E-07 Stretch-bend = -0.162087817340D+00 -0.1620879E+00 0.85E-07 0.52E-06 Electrostatic = 0.163695915324D+02 0.1636959E+02 0.77E-06 0.47E-07 Van der Waals = 0.140729130291D+02 0.1407291E+02 0.14E-06 0.10E-07 Total Energy = 50.432 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [FORJUR,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 0 3 Numbers of high, medium and low quality bend parameters = 40 0 11 Numbers of high, medium and low quality torsion parameters = 32 0 29 Interactions examined: 143 of 143 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.455970917829D+02 0.4559709E+02 0.39E-05 0.86E-07 Stretch = 0.374533911695D+01 0.3745339E+01 0.44E-06 0.12E-06 Bend = 0.681454819800D+01 0.6814550E+01 0.17E-05 0.25E-06 Proper Torsion = 0.147146903074D+02 0.1471469E+02 0.20E-05 0.14E-06 Out-of-Plane = 0.138847952412D+00 0.1388479E+00 0.20E-07 0.15E-06 Stretch-bend = 0.838793286988D+00 0.8387926E+00 0.66E-06 0.79E-06 Electrostatic = -0.643473440116D+01 -0.6434735E+01 0.57E-07 0.88E-08 Van der Waals = 0.257796073223D+02 0.2577961E+02 0.15E-05 0.57E-07 Total Energy = 45.597 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [FOSDIA,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 1 7 Numbers of high, medium and low quality bend parameters = 27 0 34 Numbers of high, medium and low quality torsion parameters = 6 0 78 Interactions examined: 176 of 176 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.456577201672D+02 0.4565773E+02 0.61E-05 0.13E-06 Stretch = 0.284610976814D+01 0.2846109E+01 0.62E-06 0.22E-06 Bend = 0.201812501000D+02 0.2018126E+02 0.33E-05 0.17E-06 Proper Torsion = 0.158187605236D+02 0.1581876E+02 0.61E-06 0.38E-07 Out-of-Plane = 0.276432484978D+00 0.2764325E+00 0.30E-07 0.11E-06 Stretch-bend = 0.113934951679D+00 0.1139372E+00 0.22E-05 0.20E-04 Electrostatic = -0.104579286150D+02 -0.1045793E+02 0.43E-07 0.41E-08 Van der Waals = 0.168791609538D+02 0.1687916E+02 0.88E-06 0.52E-07 Total Energy = 45.658 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [FOVHUT,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 17 0 1 Numbers of high, medium and low quality bend parameters = 20 0 9 Numbers of high, medium and low quality torsion parameters = 8 0 27 Interactions examined: 82 of 82 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.292265490378D+03 -0.2922655E+03 0.13E-04 0.43E-07 Stretch = 0.122178756805D+01 0.1221788E+01 0.39E-08 0.32E-08 Bend = 0.160380384647D+02 0.1603803E+02 0.40E-05 0.25E-06 Proper Torsion = 0.244159437964D+01 0.2441594E+01 0.49E-06 0.20E-06 Out-of-Plane = 0.271109274009D+00 0.2711093E+00 0.90E-08 0.33E-07 Stretch-bend = 0.548512849976D+00 0.5485114E+00 0.14E-05 0.26E-05 Electrostatic = -0.322255742743D+03 -0.3222557E+03 0.54E-05 0.17E-07 Van der Waals = 0.946920982827D+01 0.9469210E+01 0.16E-06 0.17E-07 Total Energy = -292.266 kcal/mol Read 34 atoms. Structure name, if any, appears on next line: [FOVRUD,34,34,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 34 0 2 Numbers of high, medium and low quality bend parameters = 52 0 9 Numbers of high, medium and low quality torsion parameters = 49 0 41 Interactions examined: 187 of 187 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.969040117467D+02 0.9690400E+02 0.12E-04 0.13E-06 Stretch = 0.345215112463D+01 0.3452151E+01 0.65E-07 0.19E-07 Bend = 0.155048360852D+02 0.1550483E+02 0.67E-05 0.43E-06 Proper Torsion = 0.219208375369D+01 0.2192083E+01 0.39E-06 0.18E-06 Out-of-Plane = 0.106759649444D+00 0.1067596E+00 0.12E-07 0.11E-06 Stretch-bend = 0.152826189103D+01 0.1528262E+01 0.35E-06 0.23E-06 Electrostatic = 0.405821886674D+02 0.4058219E+02 0.10E-05 0.25E-07 Van der Waals = 0.335377305753D+02 0.3353773E+02 0.60E-06 0.18E-07 Total Energy = 96.904 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [FOWPOW,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 0 2 Numbers of high, medium and low quality bend parameters = 36 0 11 Numbers of high, medium and low quality torsion parameters = 33 0 30 Interactions examined: 140 of 140 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.601055451454D+02 0.6010554E+02 0.77E-05 0.13E-06 Stretch = 0.383308529147D+01 0.3833086E+01 0.25E-06 0.64E-07 Bend = 0.167280479797D+02 0.1672805E+02 0.16E-05 0.93E-07 Proper Torsion = 0.459771068651D+01 0.4597710E+01 0.15E-05 0.33E-06 Out-of-Plane = 0.309404691929D-06 0.3094047E-06 0.23E-13 0.74E-07 Stretch-bend = 0.308544888820D+00 0.3085437E+00 0.12E-05 0.40E-05 Electrostatic = 0.264119903422D+01 0.2641199E+01 0.16E-06 0.61E-07 Van der Waals = 0.319969569553D+02 0.3199696E+02 0.82E-06 0.26E-07 Total Energy = 60.106 kcal/mol Read 35 atoms. Structure name, if any, appears on next line: [FUCWIJ,35,35,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 35 0 2 Numbers of high, medium and low quality bend parameters = 53 0 11 Numbers of high, medium and low quality torsion parameters = 57 0 40 Interactions examined: 198 of 198 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.711974655539D+02 0.7119747E+02 0.61E-05 0.85E-07 Stretch = 0.244835939396D+01 0.2448359E+01 0.38E-06 0.16E-06 Bend = 0.996712413153D+01 0.9967130E+01 0.46E-05 0.46E-06 Proper Torsion = 0.136819607625D+02 0.1368196E+02 0.66E-06 0.48E-07 Out-of-Plane = 0.373822528971D-02 0.3738225E-02 0.15E-09 0.40E-07 Stretch-bend = 0.174654325715D+00 0.1746542E+00 0.11E-06 0.63E-06 Electrostatic = 0.189113431925D+02 0.1891134E+02 0.57E-06 0.30E-07 Van der Waals = 0.260102855224D+02 0.2601028E+02 0.11E-05 0.42E-07 Total Energy = 71.197 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [FUCWOP,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 4 Numbers of high, medium and low quality bend parameters = 26 0 16 Numbers of high, medium and low quality torsion parameters = 14 0 46 Interactions examined: 129 of 129 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.328332624907D+02 -0.3283327E+02 0.47E-05 0.14E-06 Stretch = 0.324507332759D+01 0.3245073E+01 0.91E-08 0.28E-08 Bend = 0.132116422788D+02 0.1321164E+02 0.29E-05 0.22E-06 Proper Torsion = 0.155263742509D-05 0.5602837E-06 0.99E-06 0.94 Out-of-Plane = 0.443242692886D-06 0.4432427E-06 0.24E-13 0.53E-07 Stretch-bend = 0.709472820268D+00 0.7094728E+00 0.15E-07 0.21E-07 Electrostatic = -0.848311023683D+02 -0.8483110E+02 0.19E-05 0.22E-07 Van der Waals = 0.348316494551D+02 0.3483165E+02 0.33E-06 0.93E-08 Total Energy = -32.833 kcal/mol Read 20 atoms. Structure name, if any, appears on next line: [FUFDIT,20,20,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 19 0 1 Numbers of high, medium and low quality bend parameters = 30 0 3 Numbers of high, medium and low quality torsion parameters = 36 0 13 Interactions examined: 102 of 102 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.615759242746D+02 -0.6157593E+02 0.73E-05 0.12E-06 Stretch = 0.156906208483D+01 0.1569062E+01 0.29E-07 0.18E-07 Bend = 0.755329442620D+01 0.7553285E+01 0.93E-05 0.12E-05 Proper Torsion = 0.391518784434D+01 0.3915187E+01 0.72E-06 0.18E-06 Out-of-Plane = 0.955541549601D-01 0.9555416E-01 0.31E-08 0.33E-07 Stretch-bend = 0.308216131534D+00 0.3082165E+00 0.29E-06 0.94E-06 Electrostatic = -0.877609756317D+02 -0.8776098E+02 0.46E-05 0.52E-07 Van der Waals = 0.127437367152D+02 0.1274374E+02 0.45E-06 0.35E-07 Total Energy = -61.576 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [FUGWIN,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 1 ALSO RECOGNIZED AS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 0 4 Numbers of high, medium and low quality bend parameters = 44 0 15 Numbers of high, medium and low quality torsion parameters = 45 0 45 Interactions examined: 183 of 183 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.856320033294D+01 -0.8563195E+01 0.61E-05 0.71E-06 Stretch = 0.286828770399D+01 0.2868288E+01 0.98E-07 0.34E-07 Bend = 0.119025677266D+02 0.1190257E+02 0.68E-05 0.57E-06 Proper Torsion = 0.709418942306D+01 0.7094189E+01 0.12E-05 0.17E-06 Out-of-Plane = 0.866201143168D-02 0.8662013E-02 0.19E-08 0.22E-06 Stretch-bend = -0.100241860841D+01 -0.1002419E+01 0.90E-07 0.90E-07 Electrostatic = -0.519838326618D+02 -0.5198383E+02 0.32E-05 0.61E-07 Van der Waals = 0.225493440722D+02 0.2254935E+02 0.94E-06 0.42E-07 Total Energy = -8.563 kcal/mol Read 33 atoms. Structure name, if any, appears on next line: [FULRAF,33,33,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 32 0 2 Numbers of high, medium and low quality bend parameters = 47 0 10 Numbers of high, medium and low quality torsion parameters = 54 0 31 Interactions examined: 176 of 176 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.994611449450D+02 0.9946114E+02 0.91E-05 0.91E-07 Stretch = 0.250899951691D+01 0.2509000E+01 0.17E-06 0.67E-07 Bend = 0.937092947990D+01 0.9370924E+01 0.55E-05 0.59E-06 Proper Torsion = 0.158265696919D+02 0.1582657E+02 0.20E-05 0.13E-06 Out-of-Plane = 0.537443405723D-01 0.5374434E-01 0.16E-08 0.30E-07 Stretch-bend = 0.428594103411D+00 0.4285942E+00 0.98E-07 0.23E-06 Electrostatic = 0.566890625304D+02 0.5668906E+02 0.23E-05 0.41E-07 Van der Waals = 0.145832452819D+02 0.1458324E+02 0.96E-06 0.66E-07 Total Energy = 99.461 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [FUPKOQ,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 0 7 Numbers of high, medium and low quality bend parameters = 32 0 21 Numbers of high, medium and low quality torsion parameters = 8 0 62 Interactions examined: 157 of 157 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.682053617808D+02 0.6820537E+02 0.14E-05 0.20E-07 Stretch = 0.262785362357D+01 0.2627853E+01 0.47E-06 0.18E-06 Bend = 0.168482286022D+02 0.1684823E+02 0.15E-06 0.88E-08 Proper Torsion = 0.240888603598D+01 0.2408886E+01 0.32E-06 0.13E-06 Out-of-Plane = 0.140526562777D-01 0.1405265E-01 0.26E-08 0.18E-06 Stretch-bend = 0.191472253622D+00 0.1914734E+00 0.11E-05 0.58E-05 Electrostatic = 0.227758142518D+02 0.2277581E+02 0.20E-06 0.86E-08 Van der Waals = 0.233390543574D+02 0.2333905E+02 0.25E-06 0.11E-07 Total Energy = 68.205 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [FUTCEC,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 0 2 Numbers of high, medium and low quality bend parameters = 31 0 14 Numbers of high, medium and low quality torsion parameters = 20 0 46 Interactions examined: 137 of 137 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.633386906796D+02 0.6333869E+02 0.10E-05 0.16E-07 Stretch = 0.249548697667D+01 0.2495487E+01 0.20E-08 0.78E-09 Bend = 0.126906855922D+02 0.1269069E+02 0.44E-05 0.35E-06 Proper Torsion = 0.217523186095D+01 0.2175232E+01 0.31E-06 0.14E-06 Out-of-Plane = 0.991773583492D-03 0.9917737E-03 0.25E-10 0.25E-07 Stretch-bend = -0.363914230410D+00 -0.3639156E+00 0.14E-05 0.37E-05 Electrostatic = 0.252757534165D+02 0.2527575E+02 0.40E-06 0.16E-07 Van der Waals = 0.210644552900D+02 0.2106446E+02 0.26E-06 0.12E-07 Total Energy = 63.339 kcal/mol Read 33 atoms. Structure name, if any, appears on next line: [FUVMUE,33,33,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 4 0 Numbers of high, medium and low quality bend parameters = 50 4 2 Numbers of high, medium and low quality torsion parameters = 52 6 8 Interactions examined: 154 of 154 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.556318764664D+02 0.5563187E+02 0.24E-05 0.43E-07 Stretch = 0.177434484700D+01 0.1774345E+01 0.74E-07 0.42E-07 Bend = 0.101949980310D+02 0.1019500E+02 0.12E-05 0.12E-06 Proper Torsion = -0.276385334219D+00 -0.2763861E+00 0.75E-06 0.27E-05 Out-of-Plane = 0.777709436022D-01 0.7777095E-01 0.48E-08 0.62E-07 Stretch-bend = 0.516602460139D+00 0.5166021E+00 0.36E-06 0.70E-06 Electrostatic = 0.258089373072D+02 0.2580894E+02 0.23E-06 0.91E-08 Van der Waals = 0.175356082117D+02 0.1753561E+02 0.80E-07 0.46E-08 Total Energy = 55.632 kcal/mol Read 40 atoms. Structure name, if any, appears on next line: [FUVNEP,40,40,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 41 0 0 Numbers of high, medium and low quality bend parameters = 66 0 3 Numbers of high, medium and low quality torsion parameters = 72 0 16 Interactions examined: 198 of 198 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.738203841363D+02 0.7382039E+02 0.47E-05 0.63E-07 Stretch = 0.421789759050D+01 0.4217898E+01 0.30E-06 0.71E-07 Bend = 0.190854357130D+02 0.1908544E+02 0.40E-05 0.21E-06 Proper Torsion = 0.107662382740D+02 0.1076624E+02 0.29E-05 0.27E-06 Out-of-Plane = 0.281196465390D-01 0.2811965E-01 0.53E-09 0.19E-07 Stretch-bend = 0.286001522457D+00 0.2860031E+00 0.16E-05 0.56E-05 Electrostatic = -0.144850389324D+02 -0.1448504E+02 0.18E-06 0.12E-07 Van der Waals = 0.539217303223D+02 0.5392173E+02 0.28E-06 0.52E-08 Total Energy = 73.820 kcal/mol Read 35 atoms. Structure name, if any, appears on next line: [GADHEY,35,35,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 35 0 1 Numbers of high, medium and low quality bend parameters = 57 0 6 Numbers of high, medium and low quality torsion parameters = 62 0 22 Interactions examined: 183 of 183 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.482796955666D+02 0.4827970E+02 0.19E-05 0.38E-07 Stretch = 0.653282563291D+01 0.6532826E+01 0.16E-06 0.25E-07 Bend = 0.562900282659D+01 0.5629003E+01 0.73E-06 0.13E-06 Proper Torsion = 0.145181635055D+02 0.1451816E+02 0.18E-06 0.12E-07 Out-of-Plane = 0.397685597955D+01 0.3976856E+01 0.46E-06 0.12E-06 Stretch-bend = 0.241175131130D+00 0.2411767E+00 0.15E-05 0.63E-05 Electrostatic = -0.277825486370D+02 -0.2778255E+02 0.27E-06 0.96E-08 Van der Waals = 0.451642211280D+02 0.4516422E+02 0.22E-05 0.49E-07 Total Energy = 48.280 kcal/mol Read 22 atoms. Structure name, if any, appears on next line: [GAHPIO,22,22,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 21 0 0 Numbers of high, medium and low quality bend parameters = 35 0 0 Numbers of high, medium and low quality torsion parameters = 41 0 3 Interactions examined: 100 of 100 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.269688630286D+02 0.2696887E+02 0.33E-05 0.12E-06 Stretch = 0.106897416388D+01 0.1068974E+01 0.15E-06 0.14E-06 Bend = 0.683142240975D+01 0.6831426E+01 0.33E-05 0.48E-06 Proper Torsion = -0.962285288583D+00 -0.9622856E+00 0.35E-06 0.36E-06 Out-of-Plane = 0.962018714345D-01 0.9620187E-01 0.29E-08 0.30E-07 Stretch-bend = 0.293404916999D+00 0.2934053E+00 0.38E-06 0.13E-05 Electrostatic = 0.952059834745D+01 0.9520598E+01 0.89E-06 0.93E-07 Van der Waals = 0.101205466077D+02 0.1012055E+02 0.27E-06 0.26E-07 Total Energy = 26.969 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [GAKGOO,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons SUBRING 3 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 0 0 Numbers of high, medium and low quality bend parameters = 48 0 7 Numbers of high, medium and low quality torsion parameters = 47 0 31 Interactions examined: 163 of 163 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.284879875233D+01 0.2848793E+01 0.60E-05 0.21E-05 Stretch = 0.231804192827D+01 0.2318042E+01 0.13E-06 0.55E-07 Bend = 0.393450780264D+02 0.3934507E+02 0.81E-05 0.21E-06 Proper Torsion = -0.111860748575D+02 -0.1118607E+02 0.60E-06 0.54E-07 Out-of-Plane = 0.852674599879D-01 0.8526747E-01 0.93E-08 0.11E-06 Stretch-bend = -0.103132811981D+01 -0.1031326E+01 0.22E-05 0.21E-05 Electrostatic = -0.377817712171D+02 -0.3778177E+02 0.14E-05 0.37E-07 Van der Waals = 0.110995855320D+02 0.1109959E+02 0.11E-08 0.99E-10 Total Energy = 2.849 kcal/mol Read 13 atoms. Structure name, if any, appears on next line: [GAVKOD,13,13,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 8 0 5 Numbers of high, medium and low quality bend parameters = 6 0 14 Numbers of high, medium and low quality torsion parameters = 0 0 23 Interactions examined: 56 of 56 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.892139967282D+02 0.8921400E+02 0.16E-06 0.18E-08 Stretch = 0.147372733082D+00 0.1473727E+00 0.44E-08 0.30E-07 Bend = 0.518738468293D+01 0.5187390E+01 0.47E-05 0.90E-06 Proper Torsion = 0.148860230119D-06 0.0000000E+00 0.15E-06 2.0 Out-of-Plane = 0.183805742920D-07 0.1838058E-07 0.99E-15 0.54E-07 Stretch-bend = 0.260050789222D+00 0.2600515E+00 0.67E-06 0.26E-05 Electrostatic = 0.820967222235D+02 0.8209672E+02 0.44E-05 0.53E-07 Van der Waals = 0.152246613216D+01 0.1522466E+01 0.69E-07 0.45E-07 Total Energy = 89.214 kcal/mol Read 21 atoms. Structure name, if any, appears on next line: [GEHPUE,21,21,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 0 2 Numbers of high, medium and low quality bend parameters = 16 0 11 Numbers of high, medium and low quality torsion parameters = 8 0 22 Interactions examined: 77 of 77 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.128690734460D+02 0.1286907E+02 0.24E-05 0.19E-06 Stretch = 0.178118688555D+01 0.1781187E+01 0.66E-07 0.37E-07 Bend = 0.377250302503D+01 0.3772502E+01 0.84E-06 0.22E-06 Proper Torsion = -0.144476227619D+02 -0.1444762E+02 0.14E-05 0.10E-06 Out-of-Plane = 0.111800379244D+00 0.1118004E+00 0.66E-08 0.59E-07 Stretch-bend = 0.436551654226D+00 0.4365520E+00 0.30E-06 0.70E-06 Electrostatic = 0.109851328218D+02 0.1098513E+02 0.60E-06 0.55E-07 Van der Waals = 0.102295214421D+02 0.1022952E+02 0.31E-06 0.30E-07 Total Energy = 12.869 kcal/mol Read 38 atoms. Structure name, if any, appears on next line: [GEHXEW,38,38,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 38 0 2 Numbers of high, medium and low quality bend parameters = 56 0 20 Numbers of high, medium and low quality torsion parameters = 58 0 54 Interactions examined: 228 of 228 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.131429018336D+02 -0.1314290E+02 0.42E-05 0.32E-06 Stretch = 0.581280271409D+01 0.5812803E+01 0.78E-07 0.13E-07 Bend = 0.319025058865D+02 0.3190251E+02 0.38E-05 0.12E-06 Proper Torsion = 0.869432815159D+00 0.8694302E+00 0.26E-05 0.30E-05 Out-of-Plane = 0.288032484782D+01 0.2880325E+01 0.23E-06 0.80E-07 Stretch-bend = -0.333363693024D+01 -0.3333638E+01 0.10E-05 0.31E-06 Electrostatic = -0.714924644234D+02 -0.7149247E+02 0.23E-05 0.32E-07 Van der Waals = 0.202181332566D+02 0.2021813E+02 0.67E-06 0.33E-07 Total Energy = -13.143 kcal/mol Read 16 atoms. Structure name, if any, appears on next line: [GEJYOJ,16,16,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 12 1 2 Numbers of high, medium and low quality bend parameters = 15 0 10 Numbers of high, medium and low quality torsion parameters = 0 0 21 Interactions examined: 61 of 61 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.538381604178D+02 -0.5383816E+02 0.28E-05 0.51E-07 Stretch = 0.182221632466D+00 0.1822216E+00 0.37E-08 0.20E-07 Bend = 0.153430347775D+01 0.1534304E+01 0.43E-06 0.28E-06 Proper Torsion = 0.142538965361D+01 0.1425389E+01 0.36E-06 0.26E-06 Out-of-Plane = 0.810088517555D-01 0.8100884E-01 0.77E-08 0.95E-07 Stretch-bend = 0.163815648731D+00 0.1638159E+00 0.25E-06 0.15E-05 Electrostatic = -0.660675224296D+02 -0.6606752E+02 0.23E-05 0.35E-07 Van der Waals = 0.884262274743D+01 0.8842623E+01 0.95E-08 0.11E-08 Total Energy = -53.838 kcal/mol Read 35 atoms. Structure name, if any, appears on next line: [GESCIQ,35,35,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 31 0 5 Numbers of high, medium and low quality bend parameters = 39 0 22 Numbers of high, medium and low quality torsion parameters = 18 0 60 Interactions examined: 175 of 175 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.251370741403D+02 -0.2513708E+02 0.13E-05 0.51E-07 Stretch = 0.148758966726D+01 0.1487589E+01 0.31E-06 0.21E-06 Bend = 0.817445849489D+01 0.8174457E+01 0.19E-05 0.23E-06 Proper Torsion = 0.446032405707D+01 0.4460324E+01 0.25E-06 0.55E-07 Out-of-Plane = 0.364316853165D+01 0.3643168E+01 0.82E-07 0.23E-07 Stretch-bend = 0.615869113732D+00 0.6158688E+00 0.31E-06 0.50E-06 Electrostatic = -0.684629814666D+02 -0.6846298E+02 0.71E-06 0.10E-07 Van der Waals = 0.249444974617D+02 0.2494450E+02 0.60E-06 0.24E-07 Total Energy = -25.137 kcal/mol Read 21 atoms. Structure name, if any, appears on next line: [GEWTAD,21,21,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 0 Numbers of high, medium and low quality bend parameters = 33 0 3 Numbers of high, medium and low quality torsion parameters = 39 0 13 Interactions examined: 110 of 110 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.511109356364D+02 0.5111094E+02 0.34E-05 0.66E-07 Stretch = 0.215498837672D+01 0.2154988E+01 0.88E-07 0.41E-07 Bend = 0.170371747495D+02 0.1703718E+02 0.14E-05 0.81E-07 Proper Torsion = -0.279220976524D+00 -0.2792214E+00 0.38E-06 0.14E-05 Out-of-Plane = 0.106127334506D-06 0.1061273E-06 0.36E-14 0.34E-07 Stretch-bend = -0.445620437320D+00 -0.4456198E+00 0.65E-06 0.14E-05 Electrostatic = 0.127963561050D+02 0.1279636E+02 0.96E-07 0.75E-08 Van der Waals = 0.198472577129D+02 0.1984726E+02 0.20E-05 0.10E-06 Total Energy = 51.111 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [GEYWOW,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 1 ALSO RECOGNIZED AS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 33 0 0 Numbers of high, medium and low quality bend parameters = 52 0 3 Numbers of high, medium and low quality torsion parameters = 40 0 36 Interactions examined: 164 of 164 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.112605311144D+02 0.1126053E+02 0.31E-06 0.28E-07 Stretch = 0.778083769951D+01 0.7780837E+01 0.64E-06 0.82E-07 Bend = 0.723092495134D+01 0.7230927E+01 0.20E-05 0.28E-06 Proper Torsion = -0.249737103448D+01 -0.2497371E+01 0.76E-07 0.30E-07 Out-of-Plane = 0.162515727617D-02 0.1625157E-02 0.15E-09 0.93E-07 Stretch-bend = -0.227607971242D+01 -0.2276081E+01 0.90E-06 0.39E-06 Electrostatic = -0.447951387156D+02 -0.4479514E+02 0.60E-06 0.13E-07 Van der Waals = 0.458157327687D+02 0.4581573E+02 0.17E-05 0.38E-07 Total Energy = 11.261 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [GIDMEL,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 2 4 Numbers of high, medium and low quality bend parameters = 23 0 13 Numbers of high, medium and low quality torsion parameters = 20 0 30 Interactions examined: 110 of 110 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.787455055298D+02 -0.7874550E+02 0.69E-05 0.87E-07 Stretch = 0.345145532482D+01 0.3451456E+01 0.51E-06 0.15E-06 Bend = 0.119311925602D+02 0.1193119E+02 0.79E-06 0.66E-07 Proper Torsion = 0.748471081280D+01 0.7484710E+01 0.15E-05 0.21E-06 Out-of-Plane = 0.176054980634D+01 0.1760550E+01 0.33E-06 0.19E-06 Stretch-bend = -0.126104064728D+01 -0.1261038E+01 0.25E-05 0.20E-05 Electrostatic = -0.129313367417D+03 -0.1293134E+03 0.13E-04 0.10E-06 Van der Waals = 0.272009940306D+02 0.2720099E+02 0.14E-05 0.53E-07 Total Energy = -78.745 kcal/mol Read 37 atoms. Structure name, if any, appears on next line: [GIDTIW,37,37,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 36 0 2 Numbers of high, medium and low quality bend parameters = 55 0 9 Numbers of high, medium and low quality torsion parameters = 69 0 25 Interactions examined: 196 of 196 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.196648081771D+03 -0.1966481E+03 0.48E-05 0.24E-07 Stretch = 0.204272837500D+01 0.2042728E+01 0.49E-07 0.24E-07 Bend = 0.175751649267D+02 0.1757516E+02 0.20E-05 0.12E-06 Proper Torsion = 0.146670454232D+02 0.1466704E+02 0.56E-05 0.38E-06 Out-of-Plane = 0.447883550992D-02 0.4478836E-02 0.47E-09 0.11E-06 Stretch-bend = -0.473407599825D+00 -0.4734077E+00 0.86E-07 0.18E-06 Electrostatic = -0.260614901286D+03 -0.2606149E+03 0.26E-05 0.10E-07 Van der Waals = 0.301508095548D+02 0.3015081E+02 0.12E-05 0.40E-07 Total Energy = -196.648 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [GIFRAO,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #8 from 4 atoms --- -- O #9 is doubly bonded to atom S #8 -- O #10 is doubly bonded to atom S #8 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 4 1 Numbers of high, medium and low quality bend parameters = 41 7 6 Numbers of high, medium and low quality torsion parameters = 34 8 25 Interactions examined: 154 of 154 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.156275177139D+02 0.1562751E+02 0.76E-05 0.49E-06 Stretch = 0.273925647679D+01 0.2739256E+01 0.95E-07 0.35E-07 Bend = 0.153447690964D+02 0.1534476E+02 0.53E-05 0.35E-06 Proper Torsion = 0.230962390528D+01 0.2309623E+01 0.90E-06 0.39E-06 Out-of-Plane = 0.565813742256D+00 0.5658137E+00 0.22E-07 0.39E-07 Stretch-bend = -0.101079989939D+00 -0.1010801E+00 0.11E-06 0.11E-05 Electrostatic = -0.382786347495D+02 -0.3827863E+02 0.16E-05 0.43E-07 Van der Waals = 0.330477692326D+02 0.3304777E+02 0.16E-05 0.48E-07 Total Energy = 15.628 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [GINMUL,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 21 0 3 Numbers of high, medium and low quality bend parameters = 27 0 12 Numbers of high, medium and low quality torsion parameters = 21 0 28 Interactions examined: 112 of 112 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.610961434019D+01 -0.6109602E+01 0.12E-04 0.20E-05 Stretch = 0.191917141552D+01 0.1919172E+01 0.37E-07 0.19E-07 Bend = 0.203191212899D+02 0.2031914E+02 0.14E-04 0.71E-06 Proper Torsion = -0.242012178608D+01 -0.2420122E+01 0.12E-06 0.48E-07 Out-of-Plane = 0.769544262803D-02 0.7695443E-02 0.97E-10 0.13E-07 Stretch-bend = -0.109002365979D+01 -0.1090025E+01 0.18E-05 0.16E-05 Electrostatic = -0.422290831334D+02 -0.4222908E+02 0.29E-05 0.69E-07 Van der Waals = 0.173836260910D+02 0.1738363E+02 0.85E-06 0.49E-07 Total Energy = -6.110 kcal/mol Read 14 atoms. Structure name, if any, appears on next line: [GOHVUU,14,14,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 14 0 1 Numbers of high, medium and low quality bend parameters = 20 0 4 Numbers of high, medium and low quality torsion parameters = 16 0 20 Interactions examined: 75 of 75 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.152396747285D+03 -0.1523967E+03 0.35E-05 0.23E-07 Stretch = 0.330154351487D+01 0.3301544E+01 0.41E-07 0.12E-07 Bend = 0.345850539159D+02 0.3458506E+02 0.24E-05 0.69E-07 Proper Torsion = 0.558800117289D+01 0.5588001E+01 0.78E-07 0.14E-07 Out-of-Plane = 0.191904687108D-05 0.1919047E-05 0.90E-13 0.47E-07 Stretch-bend = -0.796170186805D+01 -0.7961701E+01 0.14E-05 0.18E-06 Electrostatic = -0.186907485411D+03 -0.1869075E+03 0.55E-06 0.29E-08 Van der Waals = -0.100216052863D+01 -0.1002161E+01 0.21E-07 0.20E-07 Total Energy = -152.397 kcal/mol Read 17 atoms. Structure name, if any, appears on next line: [GUANCH01,17,17,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 16 0 2 Numbers of high, medium and low quality bend parameters = 19 0 9 Numbers of high, medium and low quality torsion parameters = 4 0 36 Interactions examined: 86 of 86 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.102224027662D+03 -0.1022240E+03 0.13E-04 0.13E-06 Stretch = 0.735454511854D+00 0.7354545E+00 0.12E-07 0.16E-07 Bend = 0.898748533425D+01 0.8987491E+01 0.53E-05 0.59E-06 Proper Torsion = 0.158100099948D+01 0.1581000E+01 0.55E-06 0.35E-06 Out-of-Plane = 0.736419749563D-06 0.7364198E-06 0.10E-12 0.14E-06 Stretch-bend = -0.379399853043D+00 -0.3793994E+00 0.46E-06 0.12E-05 Electrostatic = -0.123529623318D+03 -0.1235296E+03 0.16E-05 0.13E-07 Van der Waals = 0.103810539272D+02 0.1038105E+02 0.26E-08 0.25E-09 Total Energy = -102.224 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [HYTPRD01,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 0 1 Numbers of high, medium and low quality bend parameters = 52 0 3 Numbers of high, medium and low quality torsion parameters = 69 0 13 Interactions examined: 168 of 168 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.407276307948D+02 0.4072763E+02 0.18E-06 0.44E-08 Stretch = 0.372856871399D+01 0.3728568E+01 0.64E-06 0.17E-06 Bend = 0.531143078546D+01 0.5311430E+01 0.81E-06 0.15E-06 Proper Torsion = -0.200816285249D+00 -0.2008161E+00 0.15E-06 0.73E-06 Out-of-Plane = 0.337273419387D-01 0.3372735E-01 0.22E-08 0.65E-07 Stretch-bend = 0.699329969208D+00 0.6993297E+00 0.29E-06 0.42E-06 Electrostatic = -0.834800589634D+00 -0.8348006E+00 0.11E-07 0.14E-07 Van der Waals = 0.319901908591D+02 0.3199019E+02 0.23E-05 0.71E-07 Total Energy = 40.728 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [JABGAU,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 0 5 Numbers of high, medium and low quality bend parameters = 36 0 13 Numbers of high, medium and low quality torsion parameters = 35 0 27 Interactions examined: 140 of 140 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.587375212606D+02 0.5873752E+02 0.30E-05 0.50E-07 Stretch = 0.411300832377D+01 0.4113008E+01 0.18E-06 0.43E-07 Bend = 0.933155013860D+01 0.9331553E+01 0.24E-05 0.25E-06 Proper Torsion = 0.209121628261D+02 0.2091216E+02 0.39E-05 0.18E-06 Out-of-Plane = 0.363742773131D-01 0.3637427E-01 0.10E-07 0.28E-06 Stretch-bend = -0.303521954621D+00 -0.3035222E+00 0.27E-06 0.90E-06 Electrostatic = -0.902731730847D+00 -0.9027317E+00 0.14E-07 0.16E-07 Van der Waals = 0.255506793803D+02 0.2555068E+02 0.78E-06 0.31E-07 Total Energy = 58.738 kcal/mol Read 21 atoms. Structure name, if any, appears on next line: [JAKJOU,21,21,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 19 1 1 Numbers of high, medium and low quality bend parameters = 31 0 3 Numbers of high, medium and low quality torsion parameters = 36 0 6 Interactions examined: 97 of 97 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.543568244151D+02 0.5435682E+02 0.14E-05 0.27E-07 Stretch = 0.257019382728D+01 0.2570194E+01 0.60E-07 0.23E-07 Bend = 0.698914054713D+01 0.6989141E+01 0.51E-06 0.73E-07 Proper Torsion = 0.694359808038D+01 0.6943599E+01 0.67E-06 0.96E-07 Out-of-Plane = 0.125042103563D+00 0.1250421E+00 0.71E-08 0.57E-07 Stretch-bend = -0.276527626051D+00 -0.2765283E+00 0.67E-06 0.24E-05 Electrostatic = 0.159380307372D+02 0.1593803E+02 0.46E-06 0.29E-07 Van der Waals = 0.220673467456D+02 0.2206735E+02 0.17E-06 0.78E-08 Total Energy = 54.357 kcal/mol Read 52 atoms. Structure name, if any, appears on next line: [JAMREU,52,52,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 52 0 1 Numbers of high, medium and low quality bend parameters = 81 0 5 Numbers of high, medium and low quality torsion parameters = 94 0 17 Interactions examined: 250 of 250 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.908147565015D+02 -0.9081475E+02 0.58E-05 0.64E-07 Stretch = 0.719711864671D+01 0.7197117E+01 0.13E-05 0.18E-06 Bend = 0.173815773986D+02 0.1738158E+02 0.49E-05 0.28E-06 Proper Torsion = 0.800481607341D+01 0.8004820E+01 0.28E-05 0.36E-06 Out-of-Plane = 0.257504486453D+00 0.2575044E+00 0.53E-07 0.21E-06 Stretch-bend = 0.467331039597D+00 0.4673291E+00 0.20E-05 0.42E-05 Electrostatic = -0.179494119546D+03 -0.1794941E+03 0.58E-05 0.32E-07 Van der Waals = 0.553710153996D+02 0.5537102E+02 0.18E-05 0.32E-07 Total Energy = -90.815 kcal/mol Read 53 atoms. Structure name, if any, appears on next line: [JANDOR,53,53,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 50 2 4 Numbers of high, medium and low quality bend parameters = 72 1 23 Numbers of high, medium and low quality torsion parameters = 59 0 79 Interactions examined: 290 of 290 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.758473356778D+02 0.7584732E+02 0.15E-04 0.20E-06 Stretch = 0.462204326052D+01 0.4622044E+01 0.83E-06 0.18E-06 Bend = 0.223780583232D+02 0.2237805E+02 0.10E-04 0.46E-06 Proper Torsion = 0.282616083898D+02 0.2826161E+02 0.41E-05 0.14E-06 Out-of-Plane = 0.292144948692D+01 0.2921448E+01 0.15E-05 0.51E-06 Stretch-bend = 0.208382666765D+00 0.2083825E+00 0.18E-06 0.86E-06 Electrostatic = -0.326456750627D+02 -0.3264568E+02 0.60E-06 0.18E-07 Van der Waals = 0.501014686133D+02 0.5010147E+02 0.15E-05 0.30E-07 Total Energy = 75.847 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [JAPFAH,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 2 3 Numbers of high, medium and low quality bend parameters = 38 1 11 Numbers of high, medium and low quality torsion parameters = 42 0 30 Interactions examined: 152 of 152 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.303429005321D+02 0.3034289E+02 0.88E-05 0.29E-06 Stretch = 0.396149399107D+01 0.3961494E+01 0.26E-06 0.66E-07 Bend = 0.219091190350D+02 0.2190911E+02 0.99E-05 0.45E-06 Proper Torsion = 0.337814753921D+01 0.3378148E+01 0.63E-07 0.19E-07 Out-of-Plane = 0.369003683882D-01 0.3690037E-01 0.29E-08 0.79E-07 Stretch-bend = -0.492649768129D+00 -0.4926502E+00 0.44E-06 0.90E-06 Electrostatic = -0.233233552018D+02 -0.2332335E+02 0.48E-06 0.21E-07 Van der Waals = 0.248732445684D+02 0.2487325E+02 0.12E-05 0.50E-07 Total Energy = 30.343 kcal/mol Read 14 atoms. Structure name, if any, appears on next line: [JATCOW,14,14,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 13 0 2 Numbers of high, medium and low quality bend parameters = 13 0 9 Numbers of high, medium and low quality torsion parameters = 0 0 28 Interactions examined: 65 of 65 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.653537906459D+02 -0.6535380E+02 0.36E-06 0.55E-08 Stretch = 0.952063541597D+00 0.9520635E+00 0.41E-07 0.43E-07 Bend = 0.728036019807D+01 0.7280356E+01 0.43E-05 0.59E-06 Proper Torsion = 0.758265503165D-06 0.2086163E-06 0.55E-06 1.1 Out-of-Plane = 0.249411009938D-06 0.2494110E-06 0.63E-14 0.25E-07 Stretch-bend = -0.765211949983D+00 -0.7652115E+00 0.55E-06 0.71E-06 Electrostatic = -0.848865265387D+02 -0.8488653E+02 0.62E-05 0.72E-07 Van der Waals = 0.120655230955D+02 0.1206552E+02 0.90E-06 0.75E-07 Total Energy = -65.354 kcal/mol Read 36 atoms. Structure name, if any, appears on next line: [JATLOF,36,36,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #17 from 4 atoms --- -- O #20 is doubly bonded to atom S #17 -- O #19 is doubly bonded to atom S #17 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 5 3 Numbers of high, medium and low quality bend parameters = 37 6 15 Numbers of high, medium and low quality torsion parameters = 25 4 41 Interactions examined: 164 of 164 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.376943808708D+03 -0.3769438E+03 0.84E-05 0.22E-07 Stretch = 0.332157858671D+01 0.3321578E+01 0.56E-06 0.17E-06 Bend = 0.143272596149D+02 0.1432726E+02 0.23E-05 0.16E-06 Proper Torsion = 0.582495160210D+01 0.5824952E+01 0.47E-07 0.80E-08 Out-of-Plane = 0.443747274593D-01 0.4437473E-01 0.75E-09 0.17E-07 Stretch-bend = 0.459471664763D+00 0.4594722E+00 0.54E-06 0.12E-05 Electrostatic = -0.414069192258D+03 -0.4140692E+03 0.89E-05 0.22E-07 Van der Waals = 0.131477473541D+02 0.1314775E+02 0.31E-06 0.24E-07 Total Energy = -376.944 kcal/mol Read 38 atoms. Structure name, if any, appears on next line: [JATMEW,38,38,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #17 from 4 atoms --- -- O #19 is doubly bonded to atom S #17 -- O #20 is doubly bonded to atom S #17 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 5 4 Numbers of high, medium and low quality bend parameters = 40 6 18 Numbers of high, medium and low quality torsion parameters = 21 4 49 Interactions examined: 176 of 176 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.128794631948D+03 -0.1287946E+03 0.10E-07 0.78E-10 Stretch = 0.179714979993D+01 0.1797150E+01 0.14E-06 0.79E-07 Bend = 0.198700591565D+02 0.1987006E+02 0.11E-05 0.55E-07 Proper Torsion = 0.500651382424D+01 0.5006513E+01 0.17E-05 0.33E-06 Out-of-Plane = 0.151311383732D+00 0.1513114E+00 0.14E-07 0.91E-07 Stretch-bend = 0.105770950981D+01 0.1057710E+01 0.54E-06 0.51E-06 Electrostatic = -0.171331449846D+03 -0.1713315E+03 0.14E-04 0.80E-07 Van der Waals = 0.146540742233D+02 0.1465407E+02 0.45E-06 0.30E-07 Total Energy = -128.795 kcal/mol Read 37 atoms. Structure name, if any, appears on next line: [JAWJIA,37,37,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 36 0 3 Numbers of high, medium and low quality bend parameters = 55 0 13 Numbers of high, medium and low quality torsion parameters = 62 0 41 Interactions examined: 210 of 210 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.796137458966D+02 -0.7961374E+02 0.69E-05 0.86E-07 Stretch = 0.360456104517D+01 0.3604561E+01 0.28E-06 0.79E-07 Bend = 0.387273830727D+02 0.3872738E+02 0.41E-06 0.11E-07 Proper Torsion = 0.125835055875D+02 0.1258351E+02 0.43E-07 0.34E-08 Out-of-Plane = 0.162548678585D-01 0.1625487E-01 0.50E-09 0.31E-07 Stretch-bend = -0.324594271888D+01 -0.3245942E+01 0.13E-05 0.41E-06 Electrostatic = -0.154236049787D+03 -0.1542360E+03 0.12E-04 0.75E-07 Van der Waals = 0.229365420361D+02 0.2293654E+02 0.14E-05 0.62E-07 Total Energy = -79.614 kcal/mol Read 34 atoms. Structure name, if any, appears on next line: [JAZVIP10,34,34,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #18 from 4 atoms --- -- O #19 is doubly bonded to atom S #18 -- O #20 is doubly bonded to atom S #18 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 6 2 Numbers of high, medium and low quality bend parameters = 43 8 9 Numbers of high, medium and low quality torsion parameters = 48 4 34 Interactions examined: 181 of 181 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.261214803915D+02 -0.2612148E+02 0.33E-05 0.12E-06 Stretch = 0.275872193204D+01 0.2758722E+01 0.34E-06 0.12E-06 Bend = 0.111411141716D+02 0.1114111E+02 0.63E-07 0.57E-08 Proper Torsion = 0.151891779334D+02 0.1518918E+02 0.14E-05 0.90E-07 Out-of-Plane = 0.993297946952D-02 0.9932980E-02 0.47E-09 0.48E-07 Stretch-bend = 0.124507280098D+01 0.1245073E+01 0.52E-06 0.42E-06 Electrostatic = -0.710847275844D+02 -0.7108472E+02 0.32E-05 0.44E-07 Van der Waals = 0.146192273754D+02 0.1461923E+02 0.34E-07 0.23E-08 Total Energy = -26.121 kcal/mol Read 37 atoms. Structure name, if any, appears on next line: [JAZZOZ10,37,37,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #11 from 4 atoms --- -- O #13 is doubly bonded to atom S #11 -- O #12 is doubly bonded to atom S #11 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 32 6 1 Numbers of high, medium and low quality bend parameters = 48 9 10 Numbers of high, medium and low quality torsion parameters = 56 6 39 Interactions examined: 207 of 207 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.318460380394D+02 -0.3184603E+02 0.49E-05 0.16E-06 Stretch = 0.295140757271D+01 0.2951407E+01 0.14E-06 0.47E-07 Bend = 0.210183221352D+02 0.2101833E+02 0.56E-05 0.27E-06 Proper Torsion = 0.184937428272D+01 0.1849372E+01 0.26E-05 0.14E-05 Out-of-Plane = 0.426652653636D-02 0.4266527E-02 0.14E-10 0.32E-08 Stretch-bend = -0.218509382265D+00 -0.2185112E+00 0.18E-05 0.84E-05 Electrostatic = -0.805750471068D+02 -0.8057505E+02 0.32E-05 0.40E-07 Van der Waals = 0.231241479325D+02 0.2312415E+02 0.52E-06 0.22E-07 Total Energy = -31.846 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [JEBFEB01,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 5 bonds to atom P #1 from 4 atoms --- -- O #2 is doubly bonded to atom P #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 1 3 Numbers of high, medium and low quality bend parameters = 36 0 12 Numbers of high, medium and low quality torsion parameters = 47 0 27 Interactions examined: 151 of 151 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.275193776611D+02 -0.2751937E+02 0.28E-05 0.10E-06 Stretch = 0.305386519974D+01 0.3053865E+01 0.54E-08 0.18E-08 Bend = 0.134388745300D+02 0.1343887E+02 0.12E-05 0.92E-07 Proper Torsion = 0.975985110521D+01 0.9759851E+01 0.16E-05 0.16E-06 Out-of-Plane = 0.353290899028D+00 0.3532909E+00 0.43E-07 0.12E-06 Stretch-bend = -0.134886983911D+01 -0.1348866E+01 0.41E-05 0.30E-05 Electrostatic = -0.766921868342D+02 -0.7669218E+02 0.24E-05 0.31E-07 Van der Waals = 0.239157972783D+02 0.2391580E+02 0.10E-05 0.42E-07 Total Energy = -27.519 kcal/mol Read 24 atoms. Structure name, if any, appears on next line: [JECVUI,24,24,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 0 Numbers of high, medium and low quality bend parameters = 35 0 2 Numbers of high, medium and low quality torsion parameters = 28 0 10 Interactions examined: 98 of 98 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.838122769588D+02 -0.8381228E+02 0.58E-05 0.70E-07 Stretch = 0.835336936721D+00 0.8353371E+00 0.17E-06 0.20E-06 Bend = 0.567957620968D+01 0.5679580E+01 0.30E-05 0.54E-06 Proper Torsion = -0.901534445981D+00 -0.9015351E+00 0.59E-06 0.65E-06 Out-of-Plane = 0.124210797257D+00 0.1242108E+00 0.75E-08 0.60E-07 Stretch-bend = -0.273136385364D+00 -0.2731363E+00 0.97E-07 0.36E-06 Electrostatic = -0.104174442534D+03 -0.1041744E+03 0.41E-05 0.39E-07 Van der Waals = 0.148977124626D+02 0.1489771E+02 0.24E-06 0.16E-07 Total Energy = -83.812 kcal/mol Read 36 atoms. Structure name, if any, appears on next line: [JEFRAN,36,36,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 0 6 Numbers of high, medium and low quality bend parameters = 41 0 20 Numbers of high, medium and low quality torsion parameters = 12 0 52 Interactions examined: 161 of 161 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.210521223992D+03 -0.2105212E+03 0.16E-04 0.77E-07 Stretch = 0.182106942230D+01 0.1821070E+01 0.30E-06 0.16E-06 Bend = 0.106481210654D+02 0.1064812E+02 0.11E-05 0.11E-06 Proper Torsion = 0.963140478108D+01 0.9631402E+01 0.28E-05 0.29E-06 Out-of-Plane = 0.514902628253D+00 0.5149027E+00 0.83E-07 0.16E-06 Stretch-bend = 0.395742795573D+00 0.3957421E+00 0.65E-06 0.16E-05 Electrostatic = -0.276205057559D+03 -0.2762050E+03 0.10E-04 0.36E-07 Van der Waals = 0.426725928743D+02 0.4267259E+02 0.71E-06 0.17E-07 Total Energy = -210.521 kcal/mol Read 22 atoms. Structure name, if any, appears on next line: [JEHCUU01,22,22,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 1 Numbers of high, medium and low quality bend parameters = 28 0 9 Numbers of high, medium and low quality torsion parameters = 13 0 30 Interactions examined: 103 of 103 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.565520381375D+02 -0.5655203E+02 0.57E-05 0.10E-06 Stretch = 0.136466501307D+01 0.1364665E+01 0.34E-06 0.25E-06 Bend = 0.119281063360D+02 0.1192811E+02 0.19E-05 0.16E-06 Proper Torsion = -0.338301993676D+00 -0.3383023E+00 0.32E-06 0.95E-06 Out-of-Plane = 0.453023959766D-06 0.4530239E-06 0.16E-13 0.35E-07 Stretch-bend = -0.214543061327D+00 -0.2145440E+00 0.95E-06 0.44E-05 Electrostatic = -0.884948211349D+02 -0.8849482E+02 0.15E-05 0.17E-07 Van der Waals = 0.192028562502D+02 0.1920286E+02 0.19E-06 0.97E-08 Total Energy = -56.552 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [JEVXIR,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 0 1 Numbers of high, medium and low quality bend parameters = 42 0 4 Numbers of high, medium and low quality torsion parameters = 54 0 12 Interactions examined: 138 of 138 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.438500242392D+02 0.4385003E+02 0.86E-05 0.20E-06 Stretch = 0.206851125708D+01 0.2068511E+01 0.25E-06 0.12E-06 Bend = 0.766442717053D+01 0.7664434E+01 0.68E-05 0.89E-06 Proper Torsion = 0.961950665810D+00 0.9619504E+00 0.30E-06 0.32E-06 Out-of-Plane = 0.244818421397D+00 0.2448184E+00 0.47E-07 0.19E-06 Stretch-bend = 0.146189504187D+00 0.1461889E+00 0.57E-06 0.39E-05 Electrostatic = 0.133999231450D+02 0.1339992E+02 0.77E-06 0.58E-07 Van der Waals = 0.193642040752D+02 0.1936420E+02 0.16E-05 0.81E-07 Total Energy = 43.850 kcal/mol Read 19 atoms. Structure name, if any, appears on next line: [JEWPIK,19,19,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 3 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 2 1 Numbers of high, medium and low quality bend parameters = 24 2 11 Numbers of high, medium and low quality torsion parameters = 14 0 40 Interactions examined: 112 of 112 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.650505794064D+02 0.6505058E+02 0.35E-05 0.53E-07 Stretch = 0.474447042731D+01 0.4744471E+01 0.31E-06 0.65E-07 Bend = 0.393681515179D+02 0.3936815E+02 0.27E-05 0.69E-07 Proper Torsion = 0.321984541468D+01 0.3219844E+01 0.13E-05 0.41E-06 Out-of-Plane = 0.538923052531D+00 0.5389230E+00 0.27E-07 0.51E-07 Stretch-bend = -0.311387298794D+01 -0.3113872E+01 0.14E-05 0.45E-06 Electrostatic = 0.144143238884D+02 0.1441432E+02 0.82E-07 0.57E-08 Van der Waals = 0.587873809349D+01 0.5878738E+01 0.17E-06 0.28E-07 Total Energy = 65.051 kcal/mol Read 34 atoms. Structure name, if any, appears on next line: [JEXREJ,34,34,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 4 atoms --- -- O #3 is doubly bonded to atom S #1 -- O #4 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation --- There are 6 bonds to atom S #2 from 4 atoms --- -- O #5 is doubly bonded to atom S #2 -- O #6 is doubly bonded to atom S #2 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 9 0 Numbers of high, medium and low quality bend parameters = 36 22 2 Numbers of high, medium and low quality torsion parameters = 30 32 12 Interactions examined: 168 of 168 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.922285873055D+02 -0.9222858E+02 0.30E-05 0.33E-07 Stretch = 0.253424116562D+01 0.2534241E+01 0.44E-06 0.17E-06 Bend = 0.127423357357D+02 0.1274233E+02 0.23E-05 0.18E-06 Proper Torsion = 0.216556538179D+02 0.2165566E+02 0.30E-05 0.14E-06 Out-of-Plane = 0.494366578595D-01 0.4943666E-01 0.76E-09 0.15E-07 Stretch-bend = -0.112055279038D+01 -0.1120552E+01 0.85E-06 0.76E-06 Electrostatic = -0.159845674697D+03 -0.1598457E+03 0.21E-05 0.13E-07 Van der Waals = 0.317559728052D+02 0.3175597E+02 0.90E-06 0.28E-07 Total Energy = -92.229 kcal/mol Read 15 atoms. Structure name, if any, appears on next line: [JIGCIL,15,15,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 ALSO RECOGNIZED AS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 11 0 5 Numbers of high, medium and low quality bend parameters = 9 0 16 Numbers of high, medium and low quality torsion parameters = 0 0 32 Interactions examined: 73 of 73 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.523165902195D+02 0.5231660E+02 0.30E-05 0.56E-07 Stretch = 0.216330481098D+01 0.2163305E+01 0.23E-06 0.11E-06 Bend = 0.305474349118D+02 0.3054744E+02 0.66E-05 0.22E-06 Proper Torsion = 0.907760713383D-06 0.5245208E-06 0.38E-06 0.54 Out-of-Plane = 0.378756394298D-06 0.3787564E-06 0.26E-14 0.69E-08 Stretch-bend = 0.281044291829D+00 0.2810433E+00 0.10E-05 0.36E-05 Electrostatic = 0.186966470503D+02 0.1869665E+02 0.13E-05 0.70E-07 Van der Waals = 0.628157868176D+00 0.6281579E+00 0.14E-07 0.22E-07 Total Energy = 52.317 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [JIKHUG,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 0 2 Numbers of high, medium and low quality bend parameters = 44 0 7 Numbers of high, medium and low quality torsion parameters = 58 0 20 Interactions examined: 158 of 158 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.409822486006D+02 -0.4098225E+02 0.22E-05 0.54E-07 Stretch = 0.189844804548D+01 0.1898448E+01 0.55E-07 0.29E-07 Bend = 0.580262722314D+01 0.5802626E+01 0.11E-05 0.19E-06 Proper Torsion = 0.794255969690D+01 0.7942560E+01 0.22E-07 0.28E-08 Out-of-Plane = 0.968610305574D-02 0.9686103E-02 0.35E-10 0.36E-08 Stretch-bend = 0.555129753441D+00 0.5551288E+00 0.94E-06 0.17E-05 Electrostatic = -0.831486018501D+02 -0.8314860E+02 0.41E-05 0.50E-07 Van der Waals = 0.259579024275D+02 0.2595790E+02 0.14E-05 0.55E-07 Total Energy = -40.982 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [JITMII,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 4 atoms --- -- O #7 is doubly bonded to atom S #1 -- O #6 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 3 1 Numbers of high, medium and low quality bend parameters = 49 3 12 Numbers of high, medium and low quality torsion parameters = 46 0 46 Interactions examined: 189 of 189 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.373423568115D+02 0.3734236E+02 0.46E-05 0.12E-06 Stretch = 0.467661249211D+01 0.4676613E+01 0.36E-06 0.77E-07 Bend = 0.102472671452D+02 0.1024727E+02 0.44E-05 0.43E-06 Proper Torsion = -0.429839273056D+01 -0.4298393E+01 0.42E-07 0.98E-08 Out-of-Plane = 0.196608838726D+00 0.1966089E+00 0.18E-07 0.89E-07 Stretch-bend = 0.523059485660D+00 0.5230610E+00 0.15E-05 0.29E-05 Electrostatic = 0.101804487662D+02 0.1018045E+02 0.23E-06 0.23E-07 Van der Waals = 0.158167528142D+02 0.1581675E+02 0.13E-05 0.84E-07 Total Energy = 37.342 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [JIXBAT,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 1 2 Numbers of high, medium and low quality bend parameters = 32 0 8 Numbers of high, medium and low quality torsion parameters = 32 0 15 Interactions examined: 114 of 114 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.628889863256D+02 0.6288899E+02 0.22E-05 0.34E-07 Stretch = 0.237804625309D+01 0.2378046E+01 0.22E-06 0.91E-07 Bend = 0.762547583425D+01 0.7625482E+01 0.58E-05 0.76E-06 Proper Torsion = 0.769952024000D+01 0.7699518E+01 0.25E-05 0.33E-06 Out-of-Plane = 0.113128368740D+01 0.1131284E+01 0.47E-07 0.41E-07 Stretch-bend = 0.895615342373D-01 0.8955987E-01 0.17E-05 0.19E-04 Electrostatic = 0.166744397913D+02 0.1667444E+02 0.13E-05 0.79E-07 Van der Waals = 0.272906589853D+02 0.2729066E+02 0.34E-07 0.13E-08 Total Energy = 62.889 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [KAKGOS,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 3 IS A 4-MEMBERED RING SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 0 3 Numbers of high, medium and low quality bend parameters = 40 0 15 Numbers of high, medium and low quality torsion parameters = 30 0 55 Interactions examined: 170 of 170 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.337193147675D+02 0.3371932E+02 0.74E-05 0.22E-06 Stretch = 0.346475785097D+01 0.3464758E+01 0.41E-06 0.12E-06 Bend = 0.109708084491D+02 0.1097081E+02 0.43E-05 0.40E-06 Proper Torsion = 0.205208591084D+02 0.2052086E+02 0.35E-05 0.17E-06 Out-of-Plane = 0.232563365179D+01 0.2325634E+01 0.13E-06 0.54E-07 Stretch-bend = -0.134314750114D+01 -0.1343148E+01 0.25E-06 0.19E-06 Electrostatic = -0.236804107967D+02 -0.2368041E+02 0.41E-06 0.17E-07 Van der Waals = 0.214608140049D+02 0.2146081E+02 0.48E-06 0.22E-07 Total Energy = 33.719 kcal/mol Read 35 atoms. Structure name, if any, appears on next line: [KAMCUW,35,35,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 33 0 4 Numbers of high, medium and low quality bend parameters = 54 0 15 Numbers of high, medium and low quality torsion parameters = 58 0 50 Interactions examined: 214 of 214 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.460928627389D+02 -0.4609286E+02 0.92E-05 0.20E-06 Stretch = 0.222388751699D+01 0.2223888E+01 0.73E-07 0.33E-07 Bend = 0.907768918952D+01 0.9077694E+01 0.47E-05 0.52E-06 Proper Torsion = 0.152215895245D+02 0.1522159E+02 0.52E-06 0.34E-07 Out-of-Plane = 0.370204706518D-01 0.3702047E-01 0.34E-08 0.93E-07 Stretch-bend = 0.170814457078D+00 0.1708142E+00 0.24E-06 0.14E-05 Electrostatic = -0.964949690033D+02 -0.9649497E+02 0.44E-05 0.46E-07 Van der Waals = 0.236711051057D+02 0.2367110E+02 0.67E-06 0.28E-07 Total Energy = -46.093 kcal/mol Read 40 atoms. Structure name, if any, appears on next line: [KANZOO,40,40,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 4 PI electrons RING 2 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 40 0 3 Numbers of high, medium and low quality bend parameters = 68 0 9 Numbers of high, medium and low quality torsion parameters = 77 0 36 Interactions examined: 233 of 233 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.190945409593D+02 0.1909454E+02 0.32E-05 0.17E-06 Stretch = 0.269654110849D+01 0.2696542E+01 0.20E-06 0.74E-07 Bend = 0.129362587305D+02 0.1293625E+02 0.42E-05 0.33E-06 Proper Torsion = 0.276523669799D+02 0.2765237E+02 0.35E-05 0.13E-06 Out-of-Plane = 0.157265005369D+01 0.1572650E+01 0.21E-07 0.14E-07 Stretch-bend = 0.695873991106D+00 0.6958734E+00 0.61E-06 0.88E-06 Electrostatic = -0.608736450700D+02 -0.6087365E+02 0.31E-05 0.51E-07 Van der Waals = 0.344144951656D+02 0.3441450E+02 0.16E-05 0.47E-07 Total Energy = 19.095 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [KATNAU,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 4 atoms --- -- O #2 is doubly bonded to atom S #1 -- O #3 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 2 4 Numbers of high, medium and low quality bend parameters = 36 1 19 Numbers of high, medium and low quality torsion parameters = 29 0 46 Interactions examined: 164 of 164 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.162387743351D+03 0.1623877E+03 0.23E-05 0.14E-07 Stretch = 0.421252403931D+01 0.4212524E+01 0.10E-06 0.24E-07 Bend = 0.358014222342D+02 0.3580142E+02 0.39E-05 0.11E-06 Proper Torsion = 0.778312417090D+00 0.7783121E+00 0.27E-06 0.35E-06 Out-of-Plane = 0.142753498992D+01 0.1427535E+01 0.67E-07 0.47E-07 Stretch-bend = 0.525091355592D+00 0.5250923E+00 0.95E-06 0.18E-05 Electrostatic = 0.945579399602D+02 0.9455795E+02 0.23E-05 0.25E-07 Van der Waals = 0.250849183543D+02 0.2508492E+02 0.13E-05 0.51E-07 Total Energy = 162.388 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [KEFJEK,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 1 3 Numbers of high, medium and low quality bend parameters = 30 0 10 Numbers of high, medium and low quality torsion parameters = 26 0 23 Interactions examined: 115 of 115 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.695576086797D+01 0.6955759E+01 0.23E-05 0.33E-06 Stretch = 0.151390605978D+01 0.1513906E+01 0.18E-06 0.12E-06 Bend = 0.893302833327D+01 0.8933025E+01 0.30E-05 0.33E-06 Proper Torsion = 0.377106405149D+01 0.3771063E+01 0.96E-06 0.26E-06 Out-of-Plane = 0.183749001061D-06 0.1837490E-06 0.64E-14 0.35E-07 Stretch-bend = -0.162676462725D+00 -0.1626756E+00 0.89E-06 0.55E-05 Electrostatic = -0.273821892356D+02 -0.2738219E+02 0.44E-06 0.16E-07 Van der Waals = 0.202826279381D+02 0.2028263E+02 0.11E-05 0.53E-07 Total Energy = 6.956 kcal/mol Read 21 atoms. Structure name, if any, appears on next line: [KEJFOU,21,21,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 5 bonds to atom P #1 from 4 atoms --- -- O #3 is doubly bonded to atom P #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 17 3 1 Numbers of high, medium and low quality bend parameters = 28 4 5 Numbers of high, medium and low quality torsion parameters = 30 2 16 Interactions examined: 106 of 106 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.987126337391D+02 -0.9871263E+02 0.10E-04 0.10E-06 Stretch = 0.120005489289D+01 0.1200055E+01 0.25E-06 0.21E-06 Bend = 0.150615666109D+02 0.1506157E+02 0.45E-05 0.30E-06 Proper Torsion = 0.534647741392D+01 0.5346477E+01 0.86E-06 0.16E-06 Out-of-Plane = 0.601692701769D-01 0.6016926E-01 0.55E-08 0.91E-07 Stretch-bend = -0.131702319698D+01 -0.1317022E+01 0.87E-06 0.66E-06 Electrostatic = -0.126261274129D+03 -0.1262613E+03 0.55E-05 0.44E-07 Van der Waals = 0.719739539907D+01 0.7197395E+01 0.74E-07 0.10E-07 Total Energy = -98.713 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [KEMFAJ,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #2 from 4 atoms --- -- O #4 is doubly bonded to atom S #2 -- O #3 is doubly bonded to atom S #2 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 4 2 Numbers of high, medium and low quality bend parameters = 33 7 9 Numbers of high, medium and low quality torsion parameters = 30 8 25 Interactions examined: 142 of 142 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.472390529086D+02 0.4723906E+02 0.27E-05 0.58E-07 Stretch = 0.283975117203D+01 0.2839751E+01 0.72E-07 0.25E-07 Bend = 0.139989599352D+02 0.1399896E+02 0.44E-05 0.31E-06 Proper Torsion = 0.636956562092D+01 0.6369565E+01 0.61E-06 0.96E-07 Out-of-Plane = 0.101194002501D+01 0.1011940E+01 0.22E-06 0.21E-06 Stretch-bend = -0.525054330601D+00 -0.5250550E+00 0.66E-06 0.13E-05 Electrostatic = 0.328158660187D+01 0.3281587E+01 0.45E-07 0.14E-07 Van der Waals = 0.202623038842D+02 0.2026230E+02 0.42E-06 0.21E-07 Total Energy = 47.239 kcal/mol Read 11 atoms. Structure name, if any, appears on next line: [KEWJIF,11,11,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 7 2 2 Numbers of high, medium and low quality bend parameters = 5 0 9 Numbers of high, medium and low quality torsion parameters = 0 0 16 Interactions examined: 41 of 41 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.244204282307D+02 -0.2442043E+02 0.67E-05 0.28E-06 Stretch = 0.432430271381D+00 0.4324302E+00 0.34E-07 0.78E-07 Bend = 0.305285422643D+01 0.3052847E+01 0.71E-05 0.23E-05 Proper Torsion = 0.188270520286D-06 0.0000000E+00 0.19E-06 2.0 Out-of-Plane = 0.671504053513D-07 0.6715040E-07 0.28E-14 0.41E-07 Stretch-bend = 0.119646402553D-01 0.1196472E-01 0.82E-07 0.69E-05 Electrostatic = -0.323467317752D+02 -0.3234673E+02 0.13E-05 0.41E-07 Van der Waals = 0.442905415100D+01 0.4429054E+01 0.37E-06 0.83E-07 Total Energy = -24.420 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [KIBDII,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 2 3 Numbers of high, medium and low quality bend parameters = 33 1 14 Numbers of high, medium and low quality torsion parameters = 23 0 37 Interactions examined: 136 of 136 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.143381102947D+03 -0.1433811E+03 0.57E-06 0.40E-08 Stretch = 0.805334857952D+00 0.8053349E+00 0.68E-07 0.84E-07 Bend = 0.175011630617D+02 0.1750117E+02 0.23E-05 0.13E-06 Proper Torsion = 0.817793372706D+01 0.8177933E+01 0.99E-06 0.12E-06 Out-of-Plane = 0.795346752803D+00 0.7953467E+00 0.75E-07 0.95E-07 Stretch-bend = -0.311003560174D+00 -0.3110030E+00 0.56E-06 0.18E-05 Electrostatic = -0.189175874481D+03 -0.1891759E+03 0.17E-04 0.90E-07 Van der Waals = 0.188259966952D+02 0.1882600E+02 0.30E-06 0.16E-07 Total Energy = -143.381 kcal/mol Read 15 atoms. Structure name, if any, appears on next line: [KIGKIU,15,15,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 13 1 2 Numbers of high, medium and low quality bend parameters = 19 0 6 Numbers of high, medium and low quality torsion parameters = 25 0 11 Interactions examined: 77 of 77 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.858697204066D+01 0.8586976E+01 0.31E-05 0.36E-06 Stretch = 0.114292580246D+01 0.1142926E+01 0.63E-07 0.55E-07 Bend = 0.278700932225D+01 0.2787012E+01 0.23E-05 0.83E-06 Proper Torsion = 0.566122918220D+01 0.5661229E+01 0.53E-06 0.93E-07 Out-of-Plane = 0.112863165808D+00 0.1128632E+00 0.98E-08 0.87E-07 Stretch-bend = -0.260448422932D+00 -0.2604483E+00 0.15E-06 0.56E-06 Electrostatic = -0.127689626655D+02 -0.1276896E+02 0.76E-06 0.59E-07 Van der Waals = 0.119123556564D+02 0.1191236E+02 0.23E-06 0.20E-07 Total Energy = 8.587 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [KINKUN,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 1 3 Numbers of high, medium and low quality bend parameters = 44 0 10 Numbers of high, medium and low quality torsion parameters = 41 0 26 Interactions examined: 152 of 152 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.859950057806D+02 0.8599500E+02 0.30E-05 0.35E-07 Stretch = 0.235825312841D+01 0.2358253E+01 0.11E-06 0.48E-07 Bend = 0.705995281475D+01 0.7059950E+01 0.34E-05 0.48E-06 Proper Torsion = 0.596921957946D+00 0.5969207E+00 0.12E-05 0.21E-05 Out-of-Plane = 0.197161382280D+00 0.1971614E+00 0.91E-08 0.46E-07 Stretch-bend = 0.994162088089D+00 0.9941607E+00 0.14E-05 0.14E-05 Electrostatic = 0.532794668458D+02 0.5327947E+02 0.17E-05 0.32E-07 Van der Waals = 0.215090875633D+02 0.2150909E+02 0.95E-06 0.44E-07 Total Energy = 85.995 kcal/mol Read 39 atoms. Structure name, if any, appears on next line: [KINWEJ,39,39,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 5 SUBRINGS SUBRING 3 IS A 4-MEMBERED RING SUBRING 2 has 6 PI electrons SUBRING 5 has 4 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 40 0 3 Numbers of high, medium and low quality bend parameters = 64 0 19 Numbers of high, medium and low quality torsion parameters = 81 0 61 Interactions examined: 268 of 268 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.788295012552D+02 0.7882949E+02 0.11E-04 0.13E-06 Stretch = 0.437467745390D+01 0.4374678E+01 0.20E-06 0.47E-07 Bend = 0.471662596798D+02 0.4716625E+02 0.75E-05 0.16E-06 Proper Torsion = 0.325871301420D+01 0.3258712E+01 0.12E-05 0.37E-06 Out-of-Plane = 0.211375009293D+00 0.2113750E+00 0.37E-08 0.18E-07 Stretch-bend = -0.145502910675D+01 -0.1455028E+01 0.93E-06 0.64E-06 Electrostatic = -0.700268825154D+01 -0.7002688E+01 0.32E-06 0.46E-07 Van der Waals = 0.322761934563D+02 0.3227619E+02 0.17E-05 0.54E-07 Total Energy = 78.829 kcal/mol Read 21 atoms. Structure name, if any, appears on next line: [KIRCOD,21,21,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 16 0 5 Numbers of high, medium and low quality bend parameters = 21 0 16 Numbers of high, medium and low quality torsion parameters = 12 0 33 Interactions examined: 103 of 103 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.557592912345D+01 -0.5575927E+01 0.23E-05 0.42E-06 Stretch = 0.825345085560D+00 0.8253450E+00 0.46E-07 0.56E-07 Bend = 0.532204126259D+01 0.5322043E+01 0.22E-05 0.41E-06 Proper Torsion = 0.498508256195D+01 0.4985083E+01 0.64E-07 0.13E-07 Out-of-Plane = 0.184364128585D-01 0.1843641E-01 0.15E-08 0.79E-07 Stretch-bend = 0.122990055238D+00 0.1229902E+00 0.14E-06 0.11E-05 Electrostatic = -0.288205515625D+02 -0.2882055E+02 0.64E-06 0.22E-07 Van der Waals = 0.119707270609D+02 0.1197073E+02 0.94E-07 0.79E-08 Total Energy = -5.576 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [KITREK,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 5 bonds to atom P #15 from 4 atoms --- -- O #17 is doubly bonded to atom P #15 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 4 4 Numbers of high, medium and low quality bend parameters = 30 9 13 Numbers of high, medium and low quality torsion parameters = 23 8 38 Interactions examined: 152 of 152 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.796985447146D+02 -0.7969855E+02 0.26E-05 0.33E-07 Stretch = 0.231854291789D+01 0.2318543E+01 0.20E-06 0.86E-07 Bend = 0.158700896955D+02 0.1587009E+02 0.11E-05 0.70E-07 Proper Torsion = 0.108113491591D+02 0.1081134E+02 0.60E-05 0.55E-06 Out-of-Plane = 0.314825562862D+01 0.3148256E+01 0.42E-07 0.13E-07 Stretch-bend = 0.109846144412D+01 0.1098461E+01 0.29E-06 0.27E-06 Electrostatic = -0.147204113584D+03 -0.1472041E+03 0.32E-05 0.22E-07 Van der Waals = 0.342588700242D+02 0.3425887E+02 0.85E-06 0.25E-07 Total Energy = -79.699 kcal/mol Read 20 atoms. Structure name, if any, appears on next line: [KIYGAA,20,20,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 17 0 2 Numbers of high, medium and low quality bend parameters = 23 0 7 Numbers of high, medium and low quality torsion parameters = 15 0 19 Interactions examined: 83 of 83 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.268174651999D+02 0.2681747E+02 0.34E-05 0.13E-06 Stretch = 0.917239890140D+00 0.9172399E+00 0.14E-07 0.16E-07 Bend = 0.127003818713D+02 0.1270038E+02 0.23E-05 0.18E-06 Proper Torsion = 0.826287930276D+00 0.8262902E+00 0.23E-05 0.28E-05 Out-of-Plane = 0.332014591392D+00 0.3320146E+00 0.31E-07 0.92E-07 Stretch-bend = -0.507893237740D+00 -0.5078938E+00 0.56E-06 0.11E-05 Electrostatic = 0.442790842153D+01 0.4427908E+01 0.97E-09 0.22E-09 Van der Waals = 0.812152573298D+01 0.8121526E+01 0.31E-07 0.39E-08 Total Energy = 26.817 kcal/mol Read 14 atoms. Structure name, if any, appears on next line: [KOBXOO,14,14,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 10 3 1 Numbers of high, medium and low quality bend parameters = 11 4 6 Numbers of high, medium and low quality torsion parameters = 7 2 19 Interactions examined: 63 of 63 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.407058259814D+02 0.4070583E+02 0.36E-05 0.89E-07 Stretch = 0.712387714491D+00 0.7123877E+00 0.33E-07 0.47E-07 Bend = 0.337568328191D+02 0.3375684E+02 0.69E-05 0.21E-06 Proper Torsion = 0.179166917740D+01 0.1791669E+01 0.17E-06 0.93E-07 Out-of-Plane = 0.120491214866D+01 0.1204912E+01 0.37E-07 0.31E-07 Stretch-bend = -0.108446244903D+01 -0.1084463E+01 0.74E-07 0.69E-07 Electrostatic = -0.986250280089D+00 -0.9862502E+00 0.58E-07 0.59E-07 Van der Waals = 0.531073685086D+01 0.5310737E+01 0.19E-06 0.37E-07 Total Energy = 40.706 kcal/mol Read 39 atoms. Structure name, if any, appears on next line: [KOBZEG,39,39,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 4 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 35 3 4 Numbers of high, medium and low quality bend parameters = 43 2 20 Numbers of high, medium and low quality torsion parameters = 25 0 68 Interactions examined: 200 of 200 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.965360470989D+02 0.9653605E+02 0.18E-05 0.19E-07 Stretch = 0.402562847594D+01 0.4025628E+01 0.86E-06 0.21E-06 Bend = 0.153828198979D+02 0.1538282E+02 0.12E-05 0.77E-07 Proper Torsion = 0.972363793148D+00 0.9723629E+00 0.86E-06 0.88E-06 Out-of-Plane = 0.614064275864D-01 0.6140643E-01 0.52E-08 0.84E-07 Stretch-bend = 0.131979741238D+01 0.1319797E+01 0.13E-06 0.10E-06 Electrostatic = 0.253845301161D+02 0.2538453E+02 0.90E-06 0.36E-07 Van der Waals = 0.493895009758D+02 0.4938950E+02 0.13E-05 0.27E-07 Total Energy = 96.536 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [KODFUE,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 0 1 Numbers of high, medium and low quality bend parameters = 57 0 3 Numbers of high, medium and low quality torsion parameters = 74 0 11 Interactions examined: 176 of 176 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.178284557225D+02 0.1782846E+02 0.12E-05 0.65E-07 Stretch = 0.306438496243D+01 0.3064385E+01 0.21E-06 0.70E-07 Bend = 0.984483834421D+01 0.9844842E+01 0.36E-05 0.37E-06 Proper Torsion = -0.268432513789D+01 -0.2684326E+01 0.13E-05 0.47E-06 Out-of-Plane = 0.210552327744D-01 0.2105523E-01 0.41E-10 0.19E-08 Stretch-bend = -0.383867303788D+00 -0.3838667E+00 0.58E-06 0.15E-05 Electrostatic = -0.792904797722D+01 -0.7929048E+01 0.39E-06 0.50E-07 Van der Waals = 0.158954176020D+02 0.1589542E+02 0.13E-05 0.84E-07 Total Energy = 17.828 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [KOFNIC,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 4 atoms --- -- O #28 is doubly bonded to atom S #1 -- O #27 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 3 2 Numbers of high, medium and low quality bend parameters = 45 3 15 Numbers of high, medium and low quality torsion parameters = 38 0 65 Interactions examined: 200 of 200 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.558891325775D+02 -0.5588913E+02 0.29E-05 0.53E-07 Stretch = 0.253174429903D+01 0.2531744E+01 0.18E-06 0.72E-07 Bend = 0.131613031796D+02 0.1316131E+02 0.22E-05 0.17E-06 Proper Torsion = 0.925658764214D+01 0.9256585E+01 0.25E-05 0.27E-06 Out-of-Plane = 0.247011349695D+01 0.2470114E+01 0.19E-07 0.77E-08 Stretch-bend = -0.776825357170D+00 -0.7768254E+00 0.11E-07 0.14E-07 Electrostatic = -0.966004422824D+02 -0.9660044E+02 0.89E-05 0.92E-07 Van der Waals = 0.140683864443D+02 0.1406839E+02 0.37E-06 0.26E-07 Total Energy = -55.889 kcal/mol Read 21 atoms. Structure name, if any, appears on next line: [KOJZOY,21,21,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 18 1 2 Numbers of high, medium and low quality bend parameters = 27 0 7 Numbers of high, medium and low quality torsion parameters = 18 0 24 Interactions examined: 97 of 97 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.299121798535D+02 -0.2991219E+02 0.58E-05 0.19E-06 Stretch = 0.235403075810D+01 0.2354031E+01 0.57E-06 0.24E-06 Bend = 0.105399212706D+02 0.1053992E+02 0.33E-05 0.32E-06 Proper Torsion = -0.296469161726D+01 -0.2964692E+01 0.74E-06 0.25E-06 Out-of-Plane = 0.154888994093D+00 0.1548890E+00 0.66E-08 0.42E-07 Stretch-bend = -0.895495601699D-01 -0.8955200E-01 0.24E-05 0.27E-04 Electrostatic = -0.682197143822D+02 -0.6821971E+02 0.31E-05 0.45E-07 Van der Waals = 0.283129346833D+02 0.2831293E+02 0.19E-06 0.68E-08 Total Energy = -29.912 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [KOKMIG,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 5 bonds to atom P #1 from 4 atoms --- -- O #2 is doubly bonded to atom P #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 4 2 Numbers of high, medium and low quality bend parameters = 35 6 13 Numbers of high, medium and low quality torsion parameters = 17 12 41 Interactions examined: 154 of 154 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.921605587655D+02 -0.9216056E+02 0.18E-05 0.20E-07 Stretch = 0.194987489593D+01 0.1949875E+01 0.22E-06 0.11E-06 Bend = 0.874162509242D+01 0.8741622E+01 0.31E-05 0.36E-06 Proper Torsion = 0.432656270945D+01 0.4326560E+01 0.27E-05 0.62E-06 Out-of-Plane = 0.401427020467D-01 0.4014270E-01 0.20E-08 0.49E-07 Stretch-bend = 0.356143181897D+00 0.3561432E+00 0.35E-07 0.99E-07 Electrostatic = -0.118731684185D+03 -0.1187317E+03 0.24E-05 0.20E-07 Van der Waals = 0.111567768376D+02 0.1115678E+02 0.41E-06 0.37E-07 Total Energy = -92.161 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [KOLCUJ,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 26 0 3 Numbers of high, medium and low quality bend parameters = 28 0 18 Numbers of high, medium and low quality torsion parameters = 24 0 24 Interactions examined: 123 of 123 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.118045379069D+03 0.1180454E+03 0.71E-05 0.60E-07 Stretch = 0.564967569289D+01 0.5649675E+01 0.80E-06 0.14E-06 Bend = 0.147836430531D+02 0.1478365E+02 0.26E-05 0.17E-06 Proper Torsion = 0.120907343520D+02 0.1209073E+02 0.27E-05 0.23E-06 Out-of-Plane = 0.389448295872D-01 0.3894483E-01 0.33E-09 0.85E-08 Stretch-bend = -0.468196593923D+00 -0.4681971E+00 0.51E-06 0.11E-05 Electrostatic = 0.627644328037D+02 0.6276443E+02 0.18E-05 0.29E-07 Van der Waals = 0.231861449321D+02 0.2318615E+02 0.85E-06 0.37E-07 Total Energy = 118.045 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [MAPMIP03,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 0 0 Numbers of high, medium and low quality bend parameters = 40 0 5 Numbers of high, medium and low quality torsion parameters = 20 0 28 Interactions examined: 120 of 120 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.342258802600D+02 0.3422588E+02 0.59E-06 0.17E-07 Stretch = 0.116013025084D+01 0.1160130E+01 0.12E-07 0.99E-08 Bend = 0.432097702739D+01 0.4320978E+01 0.18E-06 0.42E-07 Proper Torsion = -0.146116187602D+01 -0.1461162E+01 0.33E-06 0.23E-06 Out-of-Plane = 0.189023170546D-01 0.1890231E-01 0.22E-08 0.12E-06 Stretch-bend = 0.497834623582D+00 0.4978341E+00 0.51E-06 0.10E-05 Electrostatic = 0.114493618447D+02 0.1144936E+02 0.10E-05 0.87E-07 Van der Waals = 0.182398360725D+02 0.1823984E+02 0.33E-06 0.18E-07 Total Energy = 34.226 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [NAESCB01,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 14 2 1 Numbers of high, medium and low quality bend parameters = 25 1 4 Numbers of high, medium and low quality torsion parameters = 22 0 12 Interactions examined: 81 of 81 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.365627762826D+02 -0.3656278E+02 0.22E-05 0.60E-07 Stretch = 0.255093961863D+01 0.2550940E+01 0.59E-07 0.23E-07 Bend = 0.626406881437D+01 0.6264065E+01 0.40E-05 0.64E-06 Proper Torsion = -0.210975916452D+01 -0.2109760E+01 0.40E-06 0.19E-06 Out-of-Plane = 0.248421051173D-07 0.2484211E-07 0.19E-14 0.77E-07 Stretch-bend = -0.500396494453D+00 -0.5003946E+00 0.19E-05 0.38E-05 Electrostatic = -0.632757972431D+02 -0.6327580E+02 0.23E-05 0.36E-07 Van der Waals = 0.205081681617D+02 0.2050817E+02 0.89E-06 0.44E-07 Total Energy = -36.563 kcal/mol Read 34 atoms. Structure name, if any, appears on next line: [PHOSLB10,34,34,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 5 bonds to atom P #1 from 4 atoms --- -- O #4 is doubly bonded to atom P #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 3 1 Numbers of high, medium and low quality bend parameters = 43 3 14 Numbers of high, medium and low quality torsion parameters = 7 0 56 Interactions examined: 157 of 157 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.908163335797D+02 -0.9081633E+02 0.36E-05 0.40E-07 Stretch = 0.147456251454D+01 0.1474562E+01 0.23E-06 0.15E-06 Bend = 0.170415221949D+02 0.1704152E+02 0.88E-05 0.51E-06 Proper Torsion = 0.175296765404D+02 0.1752968E+02 0.75E-05 0.43E-06 Out-of-Plane = 0.679888295691D+00 0.6798883E+00 0.12E-07 0.18E-07 Stretch-bend = -0.188062686450D+01 -0.1880625E+01 0.15E-05 0.80E-06 Electrostatic = -0.138611981695D+03 -0.1386120E+03 0.13E-04 0.92E-07 Van der Waals = 0.129506254342D+02 0.1295063E+02 0.15E-07 0.11E-08 Total Energy = -90.816 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [PIMTAZ01,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 0 1 Numbers of high, medium and low quality bend parameters = 40 0 10 Numbers of high, medium and low quality torsion parameters = 39 0 35 Interactions examined: 152 of 152 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.254938789727D+02 0.2549387E+02 0.73E-05 0.29E-06 Stretch = 0.438267342586D+01 0.4382674E+01 0.31E-06 0.72E-07 Bend = 0.144747762415D+02 0.1447477E+02 0.66E-05 0.46E-06 Proper Torsion = 0.643781242743D+01 0.6437811E+01 0.15E-05 0.24E-06 Out-of-Plane = 0.157683936881D+01 0.1576839E+01 0.28E-06 0.18E-06 Stretch-bend = -0.822882567196D+00 -0.8228823E+00 0.27E-06 0.33E-06 Electrostatic = -0.176972413050D+02 -0.1769724E+02 0.48E-06 0.27E-07 Van der Waals = 0.171419013813D+02 0.1714190E+02 0.37E-06 0.21E-07 Total Energy = 25.494 kcal/mol Read 30 atoms. Structure name, if any, appears on next line: [SABNOY,30,30,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 28 0 2 Numbers of high, medium and low quality bend parameters = 37 0 11 Numbers of high, medium and low quality torsion parameters = 30 0 25 Interactions examined: 133 of 133 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.165736290991D+03 -0.1657363E+03 0.66E-05 0.40E-07 Stretch = 0.108415530355D+01 0.1084155E+01 0.10E-06 0.94E-07 Bend = 0.116912748693D+02 0.1169127E+02 0.88E-05 0.75E-06 Proper Torsion = 0.229988620169D+01 0.2299886E+01 0.25E-07 0.11E-07 Out-of-Plane = 0.126667873328D-05 0.1266679E-05 0.12E-12 0.93E-07 Stretch-bend = 0.245570497007D+00 0.2455695E+00 0.10E-05 0.43E-05 Electrostatic = -0.209185951261D+03 -0.2091859E+03 0.77E-05 0.37E-07 Van der Waals = 0.281287721310D+02 0.2812877E+02 0.13E-05 0.46E-07 Total Energy = -165.736 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [SADXAW,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 2 Numbers of high, medium and low quality bend parameters = 31 0 9 Numbers of high, medium and low quality torsion parameters = 25 0 27 Interactions examined: 116 of 116 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.179108814752D+03 -0.1791088E+03 0.43E-05 0.24E-07 Stretch = 0.119179632436D+01 0.1191796E+01 0.14E-06 0.12E-06 Bend = 0.854992905185D+01 0.8549931E+01 0.15E-05 0.18E-06 Proper Torsion = -0.657454844765D+01 -0.6574549E+01 0.27E-06 0.42E-07 Out-of-Plane = 0.146275253049D-05 0.1462753E-05 0.37E-13 0.25E-07 Stretch-bend = -0.239604558415D+00 -0.2396037E+00 0.88E-06 0.37E-05 Electrostatic = -0.213998964149D+03 -0.2139990E+03 0.17E-04 0.79E-07 Van der Waals = 0.319625755642D+02 0.3196258E+02 0.16E-05 0.49E-07 Total Energy = -179.109 kcal/mol Read 36 atoms. Structure name, if any, appears on next line: [SAHSOJ,36,36,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 34 0 3 Numbers of high, medium and low quality bend parameters = 48 0 18 Numbers of high, medium and low quality torsion parameters = 36 0 63 Interactions examined: 202 of 202 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.366653071205D+02 0.3666531E+02 0.10E-05 0.28E-07 Stretch = 0.234721373562D+01 0.2347214E+01 0.23E-06 0.98E-07 Bend = 0.169573734097D+02 0.1695737E+02 0.74E-06 0.44E-07 Proper Torsion = 0.246101367235D+02 0.2461013E+02 0.26E-05 0.11E-06 Out-of-Plane = 0.275888124415D+01 0.2758881E+01 0.39E-06 0.14E-06 Stretch-bend = -0.112262351474D+01 -0.1122624E+01 0.48E-07 0.43E-07 Electrostatic = -0.218496278316D+02 -0.2184963E+02 0.62E-06 0.28E-07 Van der Waals = 0.129639533539D+02 0.1296395E+02 0.34E-06 0.26E-07 Total Energy = 36.665 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [SALVEG,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 2 1 Numbers of high, medium and low quality bend parameters = 49 2 6 Numbers of high, medium and low quality torsion parameters = 63 1 23 Interactions examined: 174 of 174 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.653983786363D+02 -0.6539838E+02 0.55E-05 0.83E-07 Stretch = 0.132009048181D+01 0.1320090E+01 0.69E-07 0.52E-07 Bend = 0.866380797216D+01 0.8663808E+01 0.11E-05 0.12E-06 Proper Torsion = 0.150442626213D+01 0.1504427E+01 0.46E-06 0.30E-06 Out-of-Plane = 0.144538936506D+00 0.1445389E+00 0.25E-08 0.17E-07 Stretch-bend = 0.826273374965D-01 0.8262754E-01 0.20E-06 0.25E-05 Electrostatic = -0.884279722267D+02 -0.8842797E+02 0.13E-05 0.15E-07 Van der Waals = 0.113141026003D+02 0.1131410E+02 0.53E-06 0.47E-07 Total Energy = -65.398 kcal/mol Read 33 atoms. Structure name, if any, appears on next line: [SAMXUZ,33,33,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 5 bonds to atom P #1 from 4 atoms --- -- S #2 is doubly bonded to atom P #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 1 5 Numbers of high, medium and low quality bend parameters = 43 0 17 Numbers of high, medium and low quality torsion parameters = 30 0 46 Interactions examined: 169 of 169 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.646735724432D+02 -0.6467357E+02 0.37E-05 0.57E-07 Stretch = 0.155792890993D+01 0.1557929E+01 0.23E-06 0.15E-06 Bend = 0.113063968106D+02 0.1130640E+02 0.63E-05 0.56E-06 Proper Torsion = -0.995400261311D+01 -0.9954003E+01 0.23E-06 0.23E-07 Out-of-Plane = 0.768802968906D-02 0.7688030E-02 0.49E-09 0.63E-07 Stretch-bend = 0.368319531347D+00 0.3683202E+00 0.67E-06 0.18E-05 Electrostatic = -0.891179141689D+02 -0.8911791E+02 0.19E-05 0.21E-07 Van der Waals = 0.211580110573D+02 0.2115801E+02 0.57E-06 0.27E-07 Total Energy = -64.674 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [SANKEX10,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 31 0 2 Numbers of high, medium and low quality bend parameters = 48 0 10 Numbers of high, medium and low quality torsion parameters = 58 0 32 Interactions examined: 181 of 181 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.981051201412D+02 0.9810513E+02 0.23E-05 0.24E-07 Stretch = 0.192716174175D+01 0.1927162E+01 0.48E-07 0.25E-07 Bend = 0.125120116354D+02 0.1251201E+02 0.18E-05 0.14E-06 Proper Torsion = 0.975684065718D+01 0.9756841E+01 0.90E-06 0.93E-07 Out-of-Plane = 0.184457174101D-01 0.1844572E-01 0.24E-09 0.13E-07 Stretch-bend = 0.729131289637D+00 0.7291305E+00 0.78E-06 0.11E-05 Electrostatic = 0.550272080267D+02 0.5502721E+02 0.16E-05 0.29E-07 Van der Waals = 0.181343210732D+02 0.1813432E+02 0.14E-06 0.77E-08 Total Energy = 98.105 kcal/mol Read 35 atoms. Structure name, if any, appears on next line: [SECDAF,35,35,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 4 atoms --- -- O #2 is doubly bonded to atom S #1 -- O #3 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 6 2 Numbers of high, medium and low quality bend parameters = 39 13 9 Numbers of high, medium and low quality torsion parameters = 36 15 35 Interactions examined: 184 of 184 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.617025964142D+01 -0.6170258E+01 0.16E-05 0.26E-06 Stretch = 0.715559722424D+01 0.7155597E+01 0.49E-06 0.69E-07 Bend = 0.181002443848D+02 0.1810024E+02 0.18E-05 0.98E-07 Proper Torsion = 0.911968497626D+01 0.9119686E+01 0.12E-05 0.13E-06 Out-of-Plane = 0.834446755930D-01 0.8344468E-01 0.92E-08 0.11E-06 Stretch-bend = -0.433229669088D+00 -0.4332320E+00 0.23E-05 0.53E-05 Electrostatic = -0.964915625155D+02 -0.9649156E+02 0.63E-06 0.65E-08 Van der Waals = 0.562955612823D+02 0.5629556E+02 0.15E-05 0.26E-07 Total Energy = -6.170 kcal/mol Read 24 atoms. Structure name, if any, appears on next line: [SEFRAW,24,24,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 3 has 2 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 4 Numbers of high, medium and low quality bend parameters = 29 0 18 Numbers of high, medium and low quality torsion parameters = 26 0 45 Interactions examined: 144 of 144 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.453806508473D+02 -0.4538065E+02 0.51E-05 0.11E-06 Stretch = 0.173719392444D+01 0.1737194E+01 0.22E-06 0.13E-06 Bend = 0.781638912545D+01 0.7816391E+01 0.91E-06 0.12E-06 Proper Torsion = -0.485509372078D+01 -0.4855094E+01 0.24E-06 0.48E-07 Out-of-Plane = 0.102294291676D-01 0.1022943E-01 0.63E-10 0.61E-08 Stretch-bend = -0.883009008480D+00 -0.8830093E+00 0.25E-06 0.28E-06 Electrostatic = -0.671102692468D+02 -0.6711027E+02 0.16E-05 0.24E-07 Van der Waals = 0.179039086497D+02 0.1790391E+02 0.87E-06 0.49E-07 Total Energy = -45.381 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [SEFYIL,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 5 bonds to atom P #3 from 4 atoms --- -- S #1 is doubly bonded to atom P #3 Bond orders and formal charges have been adjusted to the MMFF dative representation Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 26 3 2 Numbers of high, medium and low quality bend parameters = 44 3 9 Numbers of high, medium and low quality torsion parameters = 40 4 20 Interactions examined: 151 of 151 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.130762782981D+03 -0.1307628E+03 0.39E-05 0.30E-07 Stretch = 0.980065369147D+00 0.9800656E+00 0.22E-06 0.22E-06 Bend = 0.653091398286D+01 0.6530917E+01 0.32E-05 0.49E-06 Proper Torsion = -0.110987625826D+01 -0.1109875E+01 0.17E-05 0.15E-05 Out-of-Plane = 0.161691456291D-01 0.1616915E-01 0.19E-08 0.12E-06 Stretch-bend = -0.604707410521D+00 -0.6047077E+00 0.25E-06 0.41E-06 Electrostatic = -0.145152405693D+03 -0.1451524E+03 0.91E-06 0.63E-08 Van der Waals = 0.857705788378D+01 0.8577058E+01 0.45E-07 0.53E-08 Total Energy = -130.763 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [SEGFIT,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 20 0 3 Numbers of high, medium and low quality bend parameters = 24 0 10 Numbers of high, medium and low quality torsion parameters = 27 0 17 Interactions examined: 101 of 101 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.808880095211D+02 0.8088801E+02 0.14E-05 0.17E-07 Stretch = 0.340568456406D+01 0.3405684E+01 0.33E-06 0.97E-07 Bend = 0.687188405563D+01 0.6871888E+01 0.36E-05 0.53E-06 Proper Torsion = 0.956283259406D+01 0.9562834E+01 0.24E-06 0.25E-07 Out-of-Plane = 0.122213515656D-01 0.1222135E-01 0.16E-08 0.13E-06 Stretch-bend = 0.115325954985D+01 0.1153260E+01 0.92E-06 0.80E-06 Electrostatic = 0.361717177571D+02 0.3617172E+02 0.84E-06 0.23E-07 Van der Waals = 0.237104096488D+02 0.2371041E+02 0.48E-06 0.20E-07 Total Energy = 80.888 kcal/mol Read 16 atoms. Structure name, if any, appears on next line: [SEGNEX,16,16,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 12 0 3 Numbers of high, medium and low quality bend parameters = 10 0 10 Numbers of high, medium and low quality torsion parameters = 5 0 17 Interactions examined: 57 of 57 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.298044127859D+02 0.2980441E+02 0.76E-05 0.25E-06 Stretch = 0.268922266677D+01 0.2689223E+01 0.93E-07 0.34E-07 Bend = 0.107439768048D+02 0.1074397E+02 0.50E-05 0.46E-06 Proper Torsion = 0.301100004319D+01 0.3011000E+01 0.36E-06 0.12E-06 Out-of-Plane = 0.220245673072D-06 0.2202457E-06 0.82E-14 0.37E-07 Stretch-bend = 0.634636258675D+00 0.6346368E+00 0.50E-06 0.79E-06 Electrostatic = -0.104557328370D+02 -0.1045573E+02 0.46E-06 0.44E-07 Van der Waals = 0.231813096292D+02 0.2318131E+02 0.88E-06 0.38E-07 Total Energy = 29.804 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [SEMXOX,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 1 4 Numbers of high, medium and low quality bend parameters = 32 0 11 Numbers of high, medium and low quality torsion parameters = 31 0 23 Interactions examined: 125 of 125 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.318856189555D+02 0.3188562E+02 0.50E-05 0.16E-06 Stretch = 0.284712877250D+01 0.2847129E+01 0.96E-07 0.34E-07 Bend = 0.340089323184D+02 0.3400894E+02 0.55E-05 0.16E-06 Proper Torsion = 0.940405295420D+01 0.9404053E+01 0.22E-06 0.23E-07 Out-of-Plane = 0.381287280504D+00 0.3812873E+00 0.34E-07 0.88E-07 Stretch-bend = 0.332218517723D+00 0.3322185E+00 0.10E-07 0.30E-07 Electrostatic = -0.446000831887D+02 -0.4460008E+02 0.79E-06 0.18E-07 Van der Waals = 0.295120823008D+02 0.2951208E+02 0.12E-05 0.39E-07 Total Energy = 31.886 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [SETLIM,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 26 0 1 Numbers of high, medium and low quality bend parameters = 38 0 7 Numbers of high, medium and low quality torsion parameters = 36 0 25 Interactions examined: 133 of 133 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.740870940463D+02 0.7408709E+02 0.45E-05 0.61E-07 Stretch = 0.318618961311D+01 0.3186189E+01 0.20E-06 0.63E-07 Bend = 0.153194973814D+02 0.1531950E+02 0.22E-05 0.14E-06 Proper Torsion = 0.134130288930D+02 0.1341303E+02 0.11E-05 0.84E-07 Out-of-Plane = 0.154092186555D+00 0.1540922E+00 0.61E-08 0.40E-07 Stretch-bend = 0.147851354951D+00 0.1478523E+00 0.93E-06 0.63E-05 Electrostatic = 0.208264361744D+02 0.2082644E+02 0.11E-05 0.52E-07 Van der Waals = 0.210399984429D+02 0.2104000E+02 0.13E-05 0.64E-07 Total Energy = 74.087 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [SEYWUO,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 27 0 5 Numbers of high, medium and low quality bend parameters = 41 0 15 Numbers of high, medium and low quality torsion parameters = 29 0 38 Interactions examined: 155 of 155 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.399953100506D+02 -0.3999532E+02 0.13E-04 0.33E-06 Stretch = 0.402538222482D+01 0.4025382E+01 0.18E-06 0.45E-07 Bend = 0.182191182240D+02 0.1821911E+02 0.77E-05 0.42E-06 Proper Torsion = 0.145155909211D+02 0.1451559E+02 0.22E-05 0.15E-06 Out-of-Plane = 0.268948309800D+00 0.2689483E+00 0.68E-08 0.25E-07 Stretch-bend = 0.650826224945D+00 0.6508265E+00 0.23E-06 0.35E-06 Electrostatic = -0.103878819299D+03 -0.1038788E+03 0.46E-05 0.44E-07 Van der Waals = 0.262036433436D+02 0.2620364E+02 0.46E-06 0.17E-07 Total Energy = -39.995 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [SICNUN,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 17 6 3 Numbers of high, medium and low quality bend parameters = 24 3 13 Numbers of high, medium and low quality torsion parameters = 26 0 28 Interactions examined: 120 of 120 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.552815317892D+02 0.5528154E+02 0.50E-06 0.90E-08 Stretch = 0.357908429109D+01 0.3579085E+01 0.34E-06 0.96E-07 Bend = 0.166515698986D+02 0.1665157E+02 0.33E-05 0.20E-06 Proper Torsion = 0.185708901185D+02 0.1857089E+02 0.35E-05 0.19E-06 Out-of-Plane = 0.299519745182D+00 0.2995197E+00 0.27E-07 0.92E-07 Stretch-bend = 0.201145709167D+01 0.2011457E+01 0.36E-06 0.18E-06 Electrostatic = -0.243670055127D+02 -0.2436701E+02 0.79E-06 0.32E-07 Van der Waals = 0.385360161569D+02 0.3853602E+02 0.16E-05 0.42E-07 Total Energy = 55.282 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [SIZWUT,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 0 2 Numbers of high, medium and low quality bend parameters = 34 0 9 Numbers of high, medium and low quality torsion parameters = 27 0 33 Interactions examined: 129 of 129 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.570084159563D+02 0.5700842E+02 0.31E-05 0.54E-07 Stretch = 0.221827039762D+01 0.2218270E+01 0.96E-07 0.43E-07 Bend = 0.984469064252D+01 0.9844693E+01 0.25E-05 0.26E-06 Proper Torsion = 0.107392336014D+01 0.1073923E+01 0.11E-07 0.10E-07 Out-of-Plane = 0.597727526720D-02 0.5977276E-02 0.98E-09 0.16E-06 Stretch-bend = -0.317426243663D+00 -0.3174267E+00 0.47E-06 0.15E-05 Electrostatic = 0.378868895935D+02 0.3788689E+02 0.82E-06 0.22E-07 Van der Waals = 0.629609093089D+01 0.6296091E+01 0.33E-06 0.52E-07 Total Energy = 57.008 kcal/mol Read 28 atoms. Structure name, if any, appears on next line: [SLFNMB04,28,28,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #8 from 4 atoms --- -- O #9 is doubly bonded to atom S #8 -- O #10 is doubly bonded to atom S #8 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 5 2 Numbers of high, medium and low quality bend parameters = 29 9 9 Numbers of high, medium and low quality torsion parameters = 24 13 26 Interactions examined: 139 of 139 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.742453139312D+02 -0.7424532E+02 0.16E-05 0.22E-07 Stretch = 0.232435548191D+01 0.2324355E+01 0.36E-06 0.15E-06 Bend = 0.101986662516D+02 0.1019867E+02 0.32E-06 0.31E-07 Proper Torsion = -0.982892733681D+00 -0.9828935E+00 0.73E-06 0.75E-06 Out-of-Plane = 0.245286539283D+00 0.2452866E+00 0.15E-07 0.60E-07 Stretch-bend = -0.109681610049D+01 -0.1096817E+01 0.12E-05 0.11E-05 Electrostatic = -0.102030569845D+03 -0.1020306E+03 0.65E-05 0.64E-07 Van der Waals = 0.170966564755D+02 0.1709666E+02 0.16E-05 0.93E-07 Total Energy = -74.245 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [SOGVOZ,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 2 3 Numbers of high, medium and low quality bend parameters = 35 1 13 Numbers of high, medium and low quality torsion parameters = 32 0 36 Interactions examined: 145 of 145 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.107323194350D+03 0.1073232E+03 0.21E-05 0.19E-07 Stretch = 0.320794592335D+01 0.3207947E+01 0.62E-06 0.19E-06 Bend = 0.722516179804D+01 0.7225163E+01 0.71E-06 0.98E-07 Proper Torsion = -0.324129919291D+01 -0.3241298E+01 0.15E-05 0.45E-06 Out-of-Plane = 0.123617508786D+00 0.1236175E+00 0.29E-07 0.23E-06 Stretch-bend = 0.154929089715D+01 0.1549290E+01 0.11E-05 0.69E-06 Electrostatic = 0.789818023573D+02 0.7898180E+02 0.15E-05 0.19E-07 Van der Waals = 0.194766750580D+02 0.1947668E+02 0.24E-07 0.13E-08 Total Energy = 107.323 kcal/mol Read 22 atoms. Structure name, if any, appears on next line: [SOJNEK,22,22,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #6 from 4 atoms --- -- O #7 is doubly bonded to atom S #6 -- O #9 is doubly bonded to atom S #6 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 12 5 5 Numbers of high, medium and low quality bend parameters = 14 6 16 Numbers of high, medium and low quality torsion parameters = 3 4 33 Interactions examined: 98 of 98 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.208716059530D+01 -0.2087161E+01 0.23E-06 0.11E-06 Stretch = 0.690282872857D+00 0.6902829E+00 0.84E-08 0.12E-07 Bend = 0.144432585618D+02 0.1444326E+02 0.28E-06 0.19E-07 Proper Torsion = 0.689763955603D+01 0.6897640E+01 0.20E-06 0.28E-07 Out-of-Plane = 0.129331037634D+00 0.1293310E+00 0.15E-07 0.12E-06 Stretch-bend = 0.468988132505D+00 0.4689875E+00 0.64E-06 0.14E-05 Electrostatic = -0.316880890131D+02 -0.3168809E+02 0.15E-05 0.49E-07 Van der Waals = 0.697142825707D+01 0.6971428E+01 0.34E-06 0.49E-07 Total Energy = -2.087 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [SOMKIO,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 16 4 4 Numbers of high, medium and low quality bend parameters = 23 2 21 Numbers of high, medium and low quality torsion parameters = 19 0 51 Interactions examined: 140 of 140 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.295762333023D+02 0.2957623E+02 0.23E-05 0.78E-07 Stretch = 0.340951134294D+01 0.3409511E+01 0.25E-06 0.74E-07 Bend = 0.728886029096D+01 0.7288861E+01 0.51E-06 0.70E-07 Proper Torsion = 0.770009810548D+01 0.7700097E+01 0.15E-05 0.19E-06 Out-of-Plane = 0.201403952446D+01 0.2014040E+01 0.80E-08 0.40E-08 Stretch-bend = -0.829318374987D+00 -0.8293186E+00 0.21E-06 0.25E-06 Electrostatic = -0.110298447581D+01 -0.1102985E+01 0.72E-07 0.65E-07 Van der Waals = 0.110960268892D+02 0.1109603E+02 0.47E-06 0.42E-07 Total Energy = 29.576 kcal/mol Read 36 atoms. Structure name, if any, appears on next line: [SONZIE,36,36,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 3 has 2 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 35 0 3 Numbers of high, medium and low quality bend parameters = 58 0 13 Numbers of high, medium and low quality torsion parameters = 68 0 37 Interactions examined: 214 of 214 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.182006818991D+02 -0.1820069E+02 0.55E-05 0.30E-06 Stretch = 0.439948174084D+01 0.4399481E+01 0.14E-05 0.32E-06 Bend = 0.889549766419D+01 0.8895496E+01 0.13E-05 0.15E-06 Proper Torsion = -0.194670278170D+02 -0.1946703E+02 0.37E-05 0.19E-06 Out-of-Plane = 0.100534854011D-01 0.1005349E-01 0.12E-08 0.12E-06 Stretch-bend = 0.485552956245D+00 0.4855528E+00 0.14E-06 0.29E-06 Electrostatic = -0.387118797243D+02 -0.3871188E+02 0.59E-08 0.15E-09 Van der Waals = 0.261876397956D+02 0.2618764E+02 0.56E-06 0.21E-07 Total Energy = -18.201 kcal/mol Read 10 atoms. Structure name, if any, appears on next line: [SURDOX02,10,10,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 3 atoms --- -- O #7 is doubly bonded to atom S #1 -- O #4 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 6 2 1 Numbers of high, medium and low quality bend parameters = 7 1 4 Numbers of high, medium and low quality torsion parameters = 4 0 8 Interactions examined: 33 of 33 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.938848368178D+02 0.9388485E+02 0.13E-04 0.14E-06 Stretch = 0.546258808648D+00 0.5462589E+00 0.15E-08 0.27E-08 Bend = 0.111055213374D+02 0.1110553E+02 0.75E-05 0.67E-06 Proper Torsion = 0.275505216626D+01 0.2755052E+01 0.31E-06 0.11E-06 Out-of-Plane = 0.873396663088D-01 0.8733967E-01 0.32E-08 0.36E-07 Stretch-bend = -0.541128192285D+00 -0.5411293E+00 0.11E-05 0.20E-05 Electrostatic = 0.783265166339D+02 0.7832652E+02 0.14E-05 0.18E-07 Van der Waals = 0.160527639762D+01 0.1605276E+01 0.68E-07 0.42E-07 Total Energy = 93.885 kcal/mol Read 17 atoms. Structure name, if any, appears on next line: [TAFKIU,17,17,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 12 2 4 Numbers of high, medium and low quality bend parameters = 14 0 15 Numbers of high, medium and low quality torsion parameters = 4 0 39 Interactions examined: 90 of 90 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.131782444366D+02 0.1317824E+02 0.37E-05 0.28E-06 Stretch = 0.145509399618D+01 0.1455094E+01 0.14E-06 0.93E-07 Bend = 0.336021393916D+01 0.3360212E+01 0.19E-05 0.55E-06 Proper Torsion = -0.170737642052D+00 -0.1707388E+00 0.12E-05 0.69E-05 Out-of-Plane = 0.242714056643D+00 0.2427141E+00 0.57E-08 0.23E-07 Stretch-bend = 0.354026700447D+00 0.3540260E+00 0.71E-06 0.20E-05 Electrostatic = -0.992351705851D+01 -0.9923517E+01 0.17E-06 0.17E-07 Van der Waals = 0.178604504447D+02 0.1786045E+02 0.30E-06 0.17E-07 Total Energy = 13.178 kcal/mol Read 14 atoms. Structure name, if any, appears on next line: [TAGVIG,14,14,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 13 0 1 Numbers of high, medium and low quality bend parameters = 16 0 5 Numbers of high, medium and low quality torsion parameters = 14 0 14 Interactions examined: 63 of 63 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.103966948664D+03 -0.1039669E+03 0.68E-05 0.66E-07 Stretch = 0.213621631211D+00 0.2136216E+00 0.15E-07 0.70E-07 Bend = 0.510693542958D+01 0.5106937E+01 0.15E-05 0.29E-06 Proper Torsion = 0.764943084896D+01 0.7649431E+01 0.97E-07 0.13E-07 Out-of-Plane = 0.321732204261D+00 0.3217322E+00 0.11E-07 0.34E-07 Stretch-bend = -0.120414607253D+00 -0.1204147E+00 0.74E-07 0.62E-06 Electrostatic = -0.128143798220D+03 -0.1281438E+03 0.15E-04 0.11E-06 Van der Waals = 0.110055440497D+02 0.1100554E+02 0.34E-06 0.31E-07 Total Energy = -103.967 kcal/mol Read 18 atoms. Structure name, if any, appears on next line: [TAHMOE,18,18,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 13 2 2 Numbers of high, medium and low quality bend parameters = 17 0 10 Numbers of high, medium and low quality torsion parameters = 8 0 20 Interactions examined: 72 of 72 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.112996430069D+02 -0.1129964E+02 0.14E-05 0.12E-06 Stretch = 0.893477789209D+00 0.8934778E+00 0.51E-07 0.57E-07 Bend = 0.341055824533D+01 0.3410561E+01 0.24E-05 0.69E-06 Proper Torsion = 0.125386969594D+01 0.1253870E+01 0.16E-06 0.13E-06 Out-of-Plane = 0.588842109867D-02 0.5888422E-02 0.10E-10 0.17E-08 Stretch-bend = 0.317807266085D+00 0.3178071E+00 0.19E-06 0.59E-06 Electrostatic = -0.263469019387D+02 -0.2634690E+02 0.10E-05 0.38E-07 Van der Waals = 0.916565751411D+01 0.9165658E+01 0.48E-06 0.53E-07 Total Energy = -11.300 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [TAJPUP,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 21 2 4 Numbers of high, medium and low quality bend parameters = 27 1 13 Numbers of high, medium and low quality torsion parameters = 25 0 31 Interactions examined: 124 of 124 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.815117668801D+02 0.8151176E+02 0.24E-05 0.29E-07 Stretch = 0.256364422781D+01 0.2563644E+01 0.53E-06 0.21E-06 Bend = 0.106897681435D+02 0.1068977E+02 0.32E-05 0.30E-06 Proper Torsion = 0.148178590728D+02 0.1481786E+02 0.32E-05 0.22E-06 Out-of-Plane = 0.136525491016D+00 0.1365255E+00 0.21E-07 0.15E-06 Stretch-bend = 0.967370499244D+00 0.9673700E+00 0.47E-06 0.48E-06 Electrostatic = 0.152829055223D+02 0.1528291E+02 0.90E-06 0.59E-07 Van der Waals = 0.370536939234D+02 0.3705369E+02 0.21E-05 0.56E-07 Total Energy = 81.512 kcal/mol Read 19 atoms. Structure name, if any, appears on next line: [TAPSAE,19,19,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 15 4 0 Numbers of high, medium and low quality bend parameters = 22 2 5 Numbers of high, medium and low quality torsion parameters = 30 0 4 Interactions examined: 82 of 82 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.359584480999D+02 0.3595845E+02 0.54E-05 0.15E-06 Stretch = 0.239169044235D+01 0.2391690E+01 0.50E-07 0.21E-07 Bend = 0.502894909288D+01 0.5028947E+01 0.17E-05 0.35E-06 Proper Torsion = 0.833243566143D+01 0.8332436E+01 0.54E-07 0.64E-08 Out-of-Plane = 0.104882042418D+00 0.1048821E+00 0.42E-08 0.40E-07 Stretch-bend = -0.723412013711D+00 -0.7234121E+00 0.83E-07 0.11E-06 Electrostatic = 0.378285767458D+01 0.3782858E+01 0.18E-07 0.48E-08 Van der Waals = 0.170410451999D+02 0.1704104E+02 0.96E-06 0.57E-07 Total Energy = 35.958 kcal/mol Read 22 atoms. Structure name, if any, appears on next line: [VABLIT,22,22,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 1 Numbers of high, medium and low quality bend parameters = 31 0 5 Numbers of high, medium and low quality torsion parameters = 16 0 30 Interactions examined: 105 of 105 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.168468265950D+02 0.1684683E+02 0.38E-05 0.22E-06 Stretch = 0.185061369454D+01 0.1850614E+01 0.10E-06 0.54E-07 Bend = 0.834473877595D+01 0.8344740E+01 0.18E-06 0.22E-07 Proper Torsion = 0.385987779128D+01 0.3859879E+01 0.75E-06 0.19E-06 Out-of-Plane = 0.143178389180D+01 0.1431784E+01 0.14E-06 0.99E-07 Stretch-bend = 0.395035673941D+00 0.3950362E+00 0.55E-06 0.14E-05 Electrostatic = -0.290559767454D+02 -0.2905598E+02 0.18E-05 0.61E-07 Van der Waals = 0.300207535129D+02 0.3002075E+02 0.35E-06 0.12E-07 Total Energy = 16.847 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [VACRUM,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 2 4 Numbers of high, medium and low quality bend parameters = 33 1 16 Numbers of high, medium and low quality torsion parameters = 23 0 42 Interactions examined: 143 of 143 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.115512929320D+03 0.1155129E+03 0.51E-05 0.44E-07 Stretch = 0.156656836943D+01 0.1566568E+01 0.52E-08 0.33E-08 Bend = 0.873370730534D+01 0.8733705E+01 0.27E-05 0.31E-06 Proper Torsion = 0.614668832191D+01 0.6146686E+01 0.22E-05 0.37E-06 Out-of-Plane = 0.657117499070D+01 0.6571175E+01 0.37E-06 0.56E-07 Stretch-bend = 0.103018206935D+01 0.1030183E+01 0.89E-06 0.86E-06 Electrostatic = 0.776999974040D+02 0.7770000E+02 0.46E-06 0.59E-08 Van der Waals = 0.137646108591D+02 0.1376461E+02 0.39E-06 0.28E-07 Total Energy = 115.513 kcal/mol Read 32 atoms. Structure name, if any, appears on next line: [VAPZOB10,32,32,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 31 0 3 Numbers of high, medium and low quality bend parameters = 46 0 12 Numbers of high, medium and low quality torsion parameters = 54 0 36 Interactions examined: 182 of 182 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.107073124995D+03 0.1070731E+03 0.28E-05 0.26E-07 Stretch = 0.250015122483D+01 0.2500151E+01 0.17E-06 0.68E-07 Bend = 0.112256429835D+02 0.1122565E+02 0.49E-05 0.44E-06 Proper Torsion = 0.134253411387D+02 0.1342534E+02 0.49E-06 0.36E-07 Out-of-Plane = 0.734840687036D-02 0.7348407E-02 0.28E-09 0.38E-07 Stretch-bend = -0.474952012017D-01 -0.4749532E-01 0.12E-06 0.24E-05 Electrostatic = 0.594376888031D+02 0.5943769E+02 0.19E-05 0.32E-07 Van der Waals = 0.205244476387D+02 0.2052445E+02 0.76E-06 0.37E-07 Total Energy = 107.073 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [VATKAC,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons SUBRING 3 has 4 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 26 1 4 Numbers of high, medium and low quality bend parameters = 34 1 20 Numbers of high, medium and low quality torsion parameters = 22 0 54 Interactions examined: 162 of 162 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.898781427150D+02 0.8987815E+02 0.60E-06 0.66E-08 Stretch = 0.353153863748D+01 0.3531539E+01 0.87E-07 0.25E-07 Bend = 0.111130081004D+02 0.1111301E+02 0.14E-05 0.12E-06 Proper Torsion = 0.120572959974D+01 0.1205730E+01 0.60E-06 0.50E-06 Out-of-Plane = 0.331613493848D+00 0.3316135E+00 0.13E-07 0.39E-07 Stretch-bend = 0.122391865709D+01 0.1223918E+01 0.46E-06 0.37E-06 Electrostatic = 0.500874854085D+02 0.5008749E+02 0.30E-05 0.59E-07 Van der Waals = 0.223848488179D+02 0.2238485E+02 0.12E-05 0.53E-07 Total Energy = 89.878 kcal/mol Read 33 atoms. Structure name, if any, appears on next line: [VAWWAR,33,33,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 25 6 1 Numbers of high, medium and low quality bend parameters = 40 8 9 Numbers of high, medium and low quality torsion parameters = 32 4 37 Interactions examined: 162 of 162 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.108485506322D+03 0.1084855E+03 0.13E-04 0.12E-06 Stretch = 0.651006054988D+01 0.6510061E+01 0.24E-06 0.36E-07 Bend = 0.191520945884D+02 0.1915210E+02 0.88E-05 0.46E-06 Proper Torsion = 0.114165737994D+02 0.1141657E+02 0.27E-06 0.24E-07 Out-of-Plane = 0.157790548153D+00 0.1577906E+00 0.84E-08 0.53E-07 Stretch-bend = 0.226473954411D+01 0.2264740E+01 0.68E-06 0.30E-06 Electrostatic = 0.359173018815D+02 0.3591730E+02 0.70E-06 0.20E-07 Van der Waals = 0.330669454107D+02 0.3306694E+02 0.13E-05 0.39E-07 Total Energy = 108.486 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [VAYKUB,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 23 0 3 Numbers of high, medium and low quality bend parameters = 35 0 9 Numbers of high, medium and low quality torsion parameters = 25 0 26 Interactions examined: 121 of 121 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.426560638606D+02 -0.4265607E+02 0.78E-06 0.18E-07 Stretch = 0.110891070601D+01 0.1108911E+01 0.26E-07 0.24E-07 Bend = 0.652012724083D+01 0.6520127E+01 0.56E-07 0.85E-08 Proper Torsion = 0.408628231266D+01 0.4086282E+01 0.54E-06 0.13E-06 Out-of-Plane = 0.183729068105D+01 0.1837291E+01 0.36E-07 0.20E-07 Stretch-bend = -0.350449065008D-01 -0.3504484E-01 0.65E-07 0.19E-05 Electrostatic = -0.765213364222D+02 -0.7652134E+02 0.30E-05 0.39E-07 Van der Waals = 0.203477065276D+02 0.2034771E+02 0.69E-06 0.34E-07 Total Energy = -42.656 kcal/mol Read 23 atoms. Structure name, if any, appears on next line: [VEDTED,23,23,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #1 from 4 atoms --- -- O #10 is doubly bonded to atom S #1 -- O #11 is doubly bonded to atom S #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 17 4 3 Numbers of high, medium and low quality bend parameters = 22 7 12 Numbers of high, medium and low quality torsion parameters = 12 5 34 Interactions examined: 116 of 116 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.199557485768D+03 -0.1995575E+03 0.59E-05 0.30E-07 Stretch = 0.562561249775D+00 0.5625611E+00 0.16E-06 0.28E-06 Bend = 0.113626482980D+02 0.1136264E+02 0.51E-05 0.44E-06 Proper Torsion = 0.693824317326D+01 0.6938242E+01 0.17E-05 0.24E-06 Out-of-Plane = 0.248341888545D+00 0.2483419E+00 0.36E-09 0.14E-08 Stretch-bend = -0.267965969173D+00 -0.2679664E+00 0.39E-06 0.15E-05 Electrostatic = -0.230900451983D+03 -0.2309005E+03 0.32E-06 0.14E-08 Van der Waals = 0.124991375750D+02 0.1249914E+02 0.65E-06 0.52E-07 Total Energy = -199.557 kcal/mol Read 27 atoms. Structure name, if any, appears on next line: [VEHZOX,27,27,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 6 bonds to atom S #2 from 4 atoms --- -- O #5 is doubly bonded to atom S #2 -- O #6 is doubly bonded to atom S #2 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 2 2 Numbers of high, medium and low quality bend parameters = 33 1 17 Numbers of high, medium and low quality torsion parameters = 23 0 42 Interactions examined: 144 of 144 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.332793343436D+02 -0.3327934E+02 0.45E-05 0.14E-06 Stretch = 0.203963498211D+01 0.2039635E+01 0.20E-06 0.98E-07 Bend = 0.127851556338D+02 0.1278515E+02 0.32E-05 0.25E-06 Proper Torsion = -0.105892167611D+01 -0.1058923E+01 0.12E-05 0.11E-05 Out-of-Plane = 0.178752112074D+00 0.1787521E+00 0.27E-08 0.15E-07 Stretch-bend = -0.156523484431D+00 -0.1565246E+00 0.11E-05 0.71E-05 Electrostatic = -0.681013099141D+02 -0.6810131E+02 0.82E-06 0.12E-07 Van der Waals = 0.210338780031D+02 0.2103388E+02 0.16E-05 0.75E-07 Total Energy = -33.279 kcal/mol Read 25 atoms. Structure name, if any, appears on next line: [VEKMON,25,25,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 22 0 3 Numbers of high, medium and low quality bend parameters = 32 0 10 Numbers of high, medium and low quality torsion parameters = 25 0 25 Interactions examined: 117 of 117 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.283955427533D+02 0.2839554E+02 0.25E-05 0.89E-07 Stretch = 0.241331499928D+01 0.2413315E+01 0.58E-07 0.24E-07 Bend = 0.121063395317D+02 0.1210634E+02 0.10E-05 0.85E-07 Proper Torsion = 0.278945105917D+01 0.2789451E+01 0.41E-06 0.15E-06 Out-of-Plane = 0.312748471311D-06 0.3127485E-06 0.17E-13 0.53E-07 Stretch-bend = 0.105164333202D+00 0.1051647E+00 0.36E-06 0.34E-05 Electrostatic = -0.212451661431D+02 -0.2124517E+02 0.64E-06 0.30E-07 Van der Waals = 0.322264386603D+02 0.3222644E+02 0.20E-05 0.63E-07 Total Energy = 28.396 kcal/mol Read 31 atoms. Structure name, if any, appears on next line: [VICGAP,31,31,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 30 0 2 Numbers of high, medium and low quality bend parameters = 46 0 10 Numbers of high, medium and low quality torsion parameters = 55 0 28 Interactions examined: 171 of 171 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.143940848809D+02 0.1439408E+02 0.38E-05 0.26E-06 Stretch = 0.223868771897D+01 0.2238688E+01 0.35E-07 0.16E-07 Bend = 0.233108584650D+02 0.2331086E+02 0.12E-05 0.52E-07 Proper Torsion = 0.179594923890D+02 0.1795949E+02 0.64E-05 0.36E-06 Out-of-Plane = 0.358721223757D+01 0.3587212E+01 0.39E-06 0.11E-06 Stretch-bend = -0.502176836613D+00 -0.5021775E+00 0.58E-06 0.12E-05 Electrostatic = -0.447519912865D+02 -0.4475199E+02 0.38E-05 0.86E-07 Van der Waals = 0.125520021935D+02 0.1255200E+02 0.24E-06 0.19E-07 Total Energy = 14.394 kcal/mol Read 35 atoms. Structure name, if any, appears on next line: [VICGET,35,35,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 33 1 3 Numbers of high, medium and low quality bend parameters = 48 0 15 Numbers of high, medium and low quality torsion parameters = 54 0 40 Interactions examined: 194 of 194 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.112008424534D+02 -0.1120085E+02 0.90E-05 0.80E-06 Stretch = 0.236455295466D+01 0.2364553E+01 0.50E-06 0.21E-06 Bend = 0.152689254104D+02 0.1526892E+02 0.10E-04 0.67E-06 Proper Torsion = 0.147280053332D+02 0.1472800E+02 0.88E-06 0.60E-07 Out-of-Plane = 0.291435349370D-01 0.2914353E-01 0.34E-09 0.12E-07 Stretch-bend = 0.867229934835D-01 0.8672304E-01 0.44E-07 0.50E-06 Electrostatic = -0.665810073408D+02 -0.6658100E+02 0.61E-05 0.91E-07 Van der Waals = 0.229028146606D+02 0.2290281E+02 0.20E-06 0.89E-08 Total Energy = -11.201 kcal/mol Read 26 atoms. Structure name, if any, appears on next line: [VICPOM,26,26,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 24 0 4 Numbers of high, medium and low quality bend parameters = 30 0 15 Numbers of high, medium and low quality torsion parameters = 12 0 52 Interactions examined: 137 of 137 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.641697534992D+02 -0.6416975E+02 0.53E-06 0.82E-08 Stretch = 0.127466847632D+01 0.1274668E+01 0.26E-06 0.20E-06 Bend = 0.767283497157D+01 0.7672832E+01 0.30E-05 0.39E-06 Proper Torsion = 0.874891111080D+00 0.8748913E+00 0.17E-06 0.19E-06 Out-of-Plane = 0.712706601303D+00 0.7127066E+00 0.35E-07 0.50E-07 Stretch-bend = -0.111949735033D+01 -0.1119496E+01 0.10E-05 0.90E-06 Electrostatic = -0.888264807180D+02 -0.8882648E+02 0.37E-05 0.41E-07 Van der Waals = 0.152411234089D+02 0.1524112E+02 0.21E-06 0.14E-07 Total Energy = -64.170 kcal/mol Read 33 atoms. Structure name, if any, appears on next line: [VIGPEG,33,33,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 32 0 2 Numbers of high, medium and low quality bend parameters = 51 0 9 Numbers of high, medium and low quality torsion parameters = 56 0 30 Interactions examined: 180 of 180 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.358793648531D+02 -0.3587936E+02 0.84E-06 0.23E-07 Stretch = 0.490951991106D+01 0.4909520E+01 0.72E-06 0.15E-06 Bend = 0.813986110349D+01 0.8139862E+01 0.96E-06 0.12E-06 Proper Torsion = 0.537930165707D+01 0.5379301E+01 0.59E-06 0.11E-06 Out-of-Plane = 0.271035694221D-02 0.2710356E-02 0.80E-09 0.29E-06 Stretch-bend = 0.111152960420D+01 0.1111531E+01 0.13E-05 0.12E-05 Electrostatic = -0.837864300843D+02 -0.8378643E+02 0.27E-06 0.33E-08 Van der Waals = 0.283641425984D+02 0.2836414E+02 0.77E-06 0.27E-07 Total Energy = -35.879 kcal/mol Read 29 atoms. Structure name, if any, appears on next line: [VOBLAZ,29,29,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 3 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC SUBRING 2 ALSO RECOGNIZED AS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 29 0 2 Numbers of high, medium and low quality bend parameters = 43 0 12 Numbers of high, medium and low quality torsion parameters = 30 0 53 Interactions examined: 169 of 169 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.125211894595D+02 0.1252119E+02 0.26E-05 0.21E-06 Stretch = 0.270698810928D+01 0.2706988E+01 0.23E-06 0.83E-07 Bend = 0.611134785928D+01 0.6111346E+01 0.21E-05 0.34E-06 Proper Torsion = 0.260506512962D+01 0.2605065E+01 0.50E-06 0.19E-06 Out-of-Plane = 0.522322165649D+00 0.5223222E+00 0.72E-07 0.14E-06 Stretch-bend = -0.183399344226D+00 -0.1833992E+00 0.99E-07 0.54E-06 Electrostatic = -0.257788759796D+02 -0.2577888E+02 0.63E-06 0.24E-07 Van der Waals = 0.265377415195D+02 0.2653774E+02 0.81E-06 0.31E-07 Total Energy = 12.521 kcal/mol Read 20 atoms. Structure name, if any, appears on next line: [VOJJIN,20,20,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # --- There are 5 bonds to atom P #1 from 4 atoms --- -- O #2 is doubly bonded to atom P #1 Bond orders and formal charges have been adjusted to the MMFF dative representation RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 13 4 3 Numbers of high, medium and low quality bend parameters = 15 7 11 Numbers of high, medium and low quality torsion parameters = 14 4 25 Interactions examined: 96 of 96 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.735151157415D+01 -0.7351511E+01 0.96E-07 0.13E-07 Stretch = 0.185331141123D+01 0.1853311E+01 0.23E-06 0.12E-06 Bend = 0.771040202308D+01 0.7710403E+01 0.94E-06 0.12E-06 Proper Torsion = 0.372204199084D+01 0.3722041E+01 0.11E-05 0.30E-06 Out-of-Plane = 0.980286018530D+00 0.9802860E+00 0.16E-07 0.17E-07 Stretch-bend = -0.425718716337D+00 -0.4257189E+00 0.16E-06 0.37E-06 Electrostatic = -0.405447247345D+02 -0.4054472E+02 0.12E-05 0.30E-07 Van der Waals = 0.193528904330D+02 0.1935289E+02 0.42E-06 0.22E-07 Total Energy = -7.352 kcal/mol Read 10 atoms. Structure name, if any, appears on next line: [VUWXUG,10,10,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 7 0 2 Numbers of high, medium and low quality bend parameters = 6 0 6 Numbers of high, medium and low quality torsion parameters = 3 0 9 Interactions examined: 33 of 33 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.201982166096D+03 0.2019822E+03 0.12E-04 0.58E-07 Stretch = 0.327722008245D+01 0.3277220E+01 0.72E-07 0.22E-07 Bend = 0.610300736688D+01 0.6103011E+01 0.28E-05 0.46E-06 Proper Torsion = 0.537498435914D-06 0.3933907E-06 0.14E-06 0.31 Out-of-Plane = 0.139960531283D-05 0.1399605E-05 0.54E-13 0.38E-07 Stretch-bend = 0.975943836683D+00 0.9759437E+00 0.21E-06 0.22E-06 Electrostatic = 0.185643478602D+03 0.1856435E+03 0.15E-04 0.83E-07 Van der Waals = 0.598251427096D+01 0.5982514E+01 0.11E-06 0.18E-07 Total Energy = 201.982 kcal/mol Read 22 atoms. Structure name, if any, appears on next line: [VUXGOK,22,22,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 21 0 2 Numbers of high, medium and low quality bend parameters = 28 0 9 Numbers of high, medium and low quality torsion parameters = 12 0 38 Interactions examined: 110 of 110 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= 0.407416841548D+02 0.4074168E+02 0.19E-06 0.48E-08 Stretch = 0.189448739773D+01 0.1894487E+01 0.26E-06 0.13E-06 Bend = 0.340829715410D+01 0.3408298E+01 0.86E-06 0.25E-06 Proper Torsion = 0.537351360030D+00 0.5373505E+00 0.94E-06 0.18E-05 Out-of-Plane = 0.298167891519D-06 0.2981679E-06 0.27E-13 0.91E-07 Stretch-bend = -0.672337400292D+00 -0.6723386E+00 0.12E-05 0.18E-05 Electrostatic = 0.199247930184D+02 0.1992479E+02 0.22E-06 0.11E-07 Van der Waals = 0.156490923267D+02 0.1564909E+02 0.35E-06 0.22E-07 Total Energy = 40.742 kcal/mol Read 12 atoms. Structure name, if any, appears on next line: [ZZZVCQ01,12,12,S,k] FF=mmffs EM=default DC=1.000000 CC=0.001000 # RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 11 0 1 Numbers of high, medium and low quality bend parameters = 19 0 2 Numbers of high, medium and low quality torsion parameters = 20 0 9 Interactions examined: 62 of 62 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Double- and Single-Precision Energies: Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude Double Single * Abs_diff Rel_diff Total Energy (kcal/mol)= -0.224991037465D+02 -0.2249910E+02 0.21E-05 0.94E-07 Stretch = 0.167883802177D+00 0.1678838E+00 0.11E-07 0.67E-07 Bend = 0.230406761056D+01 0.2304068E+01 0.11E-08 0.49E-09 Proper Torsion = 0.280281251315D+01 0.2802812E+01 0.18E-06 0.63E-07 Out-of-Plane = 0.177638491522D-01 0.1776385E-01 0.21E-08 0.12E-06 Stretch-bend = -0.581415851916D-01 -0.5814194E-01 0.35E-06 0.60E-05 Electrostatic = -0.303948259594D+02 -0.3039482E+02 0.98E-06 0.32E-07 Van der Waals = 0.266133602303D+01 0.2661336E+01 0.78E-07 0.29E-07 Total Energy = -22.499 kcal/mol BatchMin normal termination