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=mmf