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BatchMin V5.5 1K Starting Time 18-Nov-98 09:50:53
Input filename: AGLYSL01.mmd
Output filename: AGLYSL01.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
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 MMFF94 force field ***
(gives pyramidal delocalized trigonal nitrogens)
(useful in energy minimization; preferred for molecular dynamics)
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 MMFFOOP.PAR
926 TORSION PARAMETERS READ FROM MMFFTOR.PAR
End of .fld file encountered
Read 10 atoms. Structure name, if any, appears on next line:
[AGLYSL01,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 0 0
Numbers of high, medium and low quality bend parameters = 12 0 1
Numbers of high, medium and low quality torsion parameters = 10 0 4
Interactions examined: 36 of 36 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.268743080011D+02 0.2687431E+02 0.37E-06 0.14E-07
Stretch = 0.557613533126D+00 0.5576137E+00 0.78E-07 0.14E-06
Bend = 0.138425973656D+01 0.1384261E+01 0.10E-05 0.75E-06
Proper Torsion = -0.471337093593D+01 -0.4713371E+01 0.14E-06 0.29E-07
Out-of-Plane = 0.288242977749D-08 0.2882430E-08 0.15E-15 0.52E-07
Stretch-bend = 0.244414543716D+00 0.2444148E+00 0.28E-06 0.11E-05
Electrostatic = 0.266151451738D+02 0.2661514E+02 0.44E-06 0.17E-07
Van der Waals = 0.278624594692D+01 0.2786246E+01 0.12E-06 0.45E-07
Total Energy = 26.874 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[AMHTAR01,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 0 0
Numbers of high, medium and low quality bend parameters = 20 0 1
Numbers of high, medium and low quality torsion parameters = 24 0 5
Interactions examined: 64 of 64 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.661801081757D+02 0.6618011E+02 0.11E-05 0.16E-07
Stretch = 0.156386782708D+01 0.1563868E+01 0.20E-07 0.13E-07
Bend = 0.683749183311D+01 0.6837493E+01 0.16E-05 0.23E-06
Proper Torsion = 0.171171799465D+01 0.1711718E+01 0.21E-06 0.12E-06
Out-of-Plane = 0.224302494451D+00 0.2243025E+00 0.24E-07 0.11E-06
Stretch-bend = 0.527755918812D+00 0.5277551E+00 0.84E-06 0.16E-05
Electrostatic = 0.455361274453D+02 0.4553613E+02 0.16E-05 0.34E-07
Van der Waals = 0.977884466225D+01 0.9778845E+01 0.17E-06 0.17E-07
Total Energy = 66.180 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[AMPTRB10,25,25,S,k] FF=mmff 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)= -0.187325914058D+02 -0.1873259E+02 0.36E-05 0.19E-06
Stretch = 0.242570661493D+01 0.2425707E+01 0.10E-07 0.41E-08
Bend = 0.935483922466D+01 0.9354842E+01 0.30E-05 0.32E-06
Proper Torsion = 0.774812408140D+01 0.7748126E+01 0.19E-05 0.25E-06
Out-of-Plane = 0.961781915312D+00 0.9617822E+00 0.18E-06 0.19E-06
Stretch-bend = 0.978634647272D+00 0.9786330E+00 0.16E-05 0.16E-05
Electrostatic = -0.665551625217D+02 -0.6655516E+02 0.20E-05 0.30E-07
Van der Waals = 0.263534846324D+02 0.2635348E+02 0.14E-05 0.54E-07
Total Energy = -18.733 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[ARGIND11,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 0
Numbers of high, medium and low quality bend parameters = 41 0 1
Numbers of high, medium and low quality torsion parameters = 51 0 6
Interactions examined: 124 of 124 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.207436363547D+03 -0.2074364E+03 0.80E-05 0.38E-07
Stretch = 0.494199944169D+01 0.4941999E+01 0.63E-08 0.13E-08
Bend = 0.104385745767D+02 0.1043858E+02 0.12E-05 0.11E-06
Proper Torsion = -0.246748719880D+01 -0.2467489E+01 0.18E-05 0.73E-06
Out-of-Plane = 0.226718483128D+01 0.2267185E+01 0.14E-06 0.62E-07
Stretch-bend = 0.250716364424D+00 0.2507159E+00 0.48E-06 0.19E-05
Electrostatic = -0.244496968807D+03 -0.2444970E+03 0.53E-05 0.22E-07
Van der Waals = 0.216296172442D+02 0.2162962E+02 0.45E-06 0.21E-07
Total Energy = -207.436 kcal/mol
Read 6 atoms. Structure name, if any, appears on next line:
[BAOXLM01,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 0 1
Numbers of high, medium and low quality bend parameters = 2 0 4
Numbers of high, medium and low quality torsion parameters = 0 0 4
Interactions examined: 15 of 15 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.278925681707D+03 0.2789257E+03 0.23E-04 0.81E-07
Stretch = 0.521492950944D+01 0.5214929E+01 0.41E-06 0.78E-07
Bend = 0.106615427305D+02 0.1066154E+02 0.11E-05 0.10E-06
Proper Torsion = 0.229293381376D-09 0.0000000E+00 0.23E-09 2.0
Out-of-Plane = 0.423462285625D-08 0.4234623E-08 0.46E-15 0.11E-06
Stretch-bend = 0.319891678626D+01 0.3198916E+01 0.59E-06 0.18E-06
Electrostatic = 0.257667876311D+03 0.2576679E+03 0.89E-06 0.34E-08
Van der Waals = 0.218241636507D+01 0.2182416E+01 0.74E-07 0.34E-07
Total Energy = 278.926 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[BBSPRT10,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #3 from 4 atoms ---
-- O #6 is doubly bonded to atom S #3
-- O #5 is doubly bonded to atom S #3
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 5 4
Numbers of high, medium and low quality bend parameters = 21 9 13
Numbers of high, medium and low quality torsion parameters = 22 13 27
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)= -0.135538615305D+02 -0.1355386E+02 0.20E-05 0.15E-06
Stretch = 0.236723342489D+01 0.2367233E+01 0.15E-06 0.63E-07
Bend = 0.589776082134D+01 0.5897760E+01 0.43E-06 0.73E-07
Proper Torsion = -0.661899294936D+01 -0.6618994E+01 0.81E-06 0.12E-06
Out-of-Plane = 0.276486517772D-01 0.2764865E-01 0.20E-09 0.71E-08
Stretch-bend = 0.211939285676D-01 0.2119326E-01 0.67E-06 0.31E-04
Electrostatic = -0.306729639378D+02 -0.3067296E+02 0.17E-05 0.57E-07
Van der Waals = 0.154242585301D+02 0.1542426E+02 0.13E-05 0.81E-07
Total Energy = -13.554 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[BEVJER10,24,24,S,k] FF=mmff 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 = 0 8 16
Numbers of high, medium and low quality bend parameters = 0 0 32
Numbers of high, medium and low quality torsion parameters = 0 0 32
Interactions examined: 88 of 88 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.187534133974D+02 0.1875342E+02 0.10E-04 0.55E-06
Stretch = 0.364138081167D+01 0.3641381E+01 0.26E-06 0.72E-07
Bend = 0.203053584019D+02 0.2030537E+02 0.12E-04 0.59E-06
Proper Torsion = 0.105342985971D+02 0.1053430E+02 0.35E-05 0.33E-06
Out-of-Plane = 0.344717974795D+00 0.3447180E+00 0.46E-08 0.13E-07
Stretch-bend = -0.174792053910D+01 -0.1747921E+01 0.57E-06 0.33E-06
Electrostatic = -0.235979837251D+02 -0.2359798E+02 0.13E-05 0.56E-07
Van der Waals = 0.927356187610D+01 0.9273561E+01 0.40E-06 0.43E-07
Total Energy = 18.753 kcal/mol
Read 59 atoms. Structure name, if any, appears on next line:
[BEWCUB,59,59,S,k] FF=mmff 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)= 0.526097137356D+02 0.5260972E+02 0.46E-05 0.87E-07
Stretch = 0.474997559238D+01 0.4749975E+01 0.86E-06 0.18E-06
Bend = 0.206828388838D+02 0.2068284E+02 0.24E-05 0.11E-06
Proper Torsion = 0.246511913190D+02 0.2465120E+02 0.80E-05 0.33E-06
Out-of-Plane = -0.439081620274D+01 -0.4390817E+01 0.96E-06 0.22E-06
Stretch-bend = 0.136842257168D+00 0.1368436E+00 0.14E-05 0.10E-04
Electrostatic = -0.414021642936D+02 -0.4140216E+02 0.17E-06 0.40E-08
Van der Waals = 0.481818461796D+02 0.4818185E+02 0.44E-06 0.91E-08
Total Energy = 52.610 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[BEWKUJ04,28,28,S,k] FF=mmff 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)= -0.478791645071D+01 -0.4787919E+01 0.26E-05 0.54E-06
Stretch = 0.347846728365D+01 0.3478467E+01 0.58E-07 0.17E-07
Bend = 0.998021482458D+01 0.9980212E+01 0.26E-05 0.26E-06
Proper Torsion = 0.465612941746D+01 0.4656127E+01 0.20E-05 0.42E-06
Out-of-Plane = 0.776699925644D+00 0.7767000E+00 0.35E-07 0.45E-07
Stretch-bend = -0.854824494639D+00 -0.8548247E+00 0.23E-06 0.27E-06
Electrostatic = -0.598589705260D+02 -0.5985897E+02 0.12E-06 0.19E-08
Van der Waals = 0.370343671186D+02 0.3703437E+02 0.51E-06 0.14E-07
Total Energy = -4.788 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[BIHKEI01,21,21,S,k] FF=mmff 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 4
Numbers of high, medium and low quality bend parameters = 29 0 9
Numbers of high, medium and low quality torsion parameters = 28 0 23
Interactions examined: 111 of 111 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.424732011098D+02 -0.4247320E+02 0.70E-05 0.16E-06
Stretch = 0.189370128386D+01 0.1893701E+01 0.88E-07 0.47E-07
Bend = 0.141397359758D+02 0.1413974E+02 0.75E-06 0.53E-07
Proper Torsion = 0.344447566702D+01 0.3444476E+01 0.25E-06 0.74E-07
Out-of-Plane = 0.539029939091D-01 0.5390299E-01 0.28E-08 0.52E-07
Stretch-bend = -0.244204991989D+00 -0.2442047E+00 0.26E-06 0.11E-05
Electrostatic = -0.825248902022D+02 -0.8252489E+02 0.31E-05 0.38E-07
Van der Waals = 0.207640781638D+02 0.2076408E+02 0.19E-05 0.93E-07
Total Energy = -42.473 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[BIPDEJ02,23,23,S,k] FF=mmff 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)= -0.700817793521D+02 -0.7008178E+02 0.13E-06 0.18E-08
Stretch = 0.116955516260D+01 0.1169555E+01 0.95E-07 0.81E-07
Bend = 0.832932742655D+01 0.8329327E+01 0.80E-06 0.96E-07
Proper Torsion = 0.248474186001D+01 0.2484740E+01 0.14E-05 0.55E-06
Out-of-Plane = -0.771321927328D-02 -0.7713220E-02 0.34E-09 0.45E-07
Stretch-bend = 0.633459477300D-01 0.6334447E-01 0.15E-05 0.23E-04
Electrostatic = -0.988370853453D+02 -0.9883708E+02 0.34E-05 0.35E-07
Van der Waals = 0.167160488156D+02 0.1671605E+02 0.38E-06 0.23E-07
Total Energy = -70.082 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[BIPJUF10,19,19,S,k] FF=mmff 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 4 2
Numbers of high, medium and low quality bend parameters = 18 2 8
Numbers of high, medium and low quality torsion parameters = 22 0 16
Interactions examined: 85 of 85 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.332749678655D+02 0.3327497E+02 0.45E-05 0.13E-06
Stretch = 0.267257580510D+01 0.2672576E+01 0.33E-06 0.12E-06
Bend = 0.934417858898D+01 0.9344179E+01 0.56E-06 0.60E-07
Proper Torsion = 0.988771084628D+01 0.9887712E+01 0.68E-06 0.69E-07
Out-of-Plane = 0.302853541797D+00 0.3028535E+00 0.17E-07 0.57E-07
Stretch-bend = 0.130560430091D+01 0.1305603E+01 0.92E-06 0.70E-06
Electrostatic = -0.180177367764D+02 -0.1801774E+02 0.34E-06 0.19E-07
Van der Waals = 0.277797815588D+02 0.2777978E+02 0.22E-06 0.78E-08
Total Energy = 33.275 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[BIPYCL01,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 7
Numbers of high, medium and low quality bend parameters = 20 0 16
Numbers of high, medium and low quality torsion parameters = 24 0 28
Interactions examined: 111 of 111 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.148414243783D+03 0.1484142E+03 0.18E-05 0.12E-07
Stretch = 0.299966494333D+01 0.2999665E+01 0.16E-06 0.53E-07
Bend = 0.245260967680D+01 0.2452610E+01 0.10E-06 0.41E-07
Proper Torsion = 0.366376550384D+01 0.3663765E+01 0.10E-05 0.28E-06
Out-of-Plane = 0.898688840735D-02 0.8986888E-02 0.46E-10 0.51E-08
Stretch-bend = 0.745362511536D+00 0.7453621E+00 0.41E-06 0.55E-06
Electrostatic = 0.112935939851D+03 0.1129359E+03 0.38E-05 0.33E-07
Van der Waals = 0.256079144078D+02 0.2560792E+02 0.44E-06 0.17E-07
Total Energy = 148.414 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[BITNAT10,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 3
Numbers of high, medium and low quality bend parameters = 32 0 16
Numbers of high, medium and low quality torsion parameters = 11 0 53
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.651195464972D+02 0.6511954E+02 0.15E-05 0.23E-07
Stretch = 0.300239499447D+01 0.3002395E+01 0.80E-07 0.27E-07
Bend = 0.517071100337D+01 0.5170711E+01 0.44E-06 0.85E-07
Proper Torsion = 0.651350106962D-06 0.0000000E+00 0.65E-06 2.0
Out-of-Plane = 0.161594074852D-06 0.1615941E-06 0.13E-13 0.78E-07
Stretch-bend = -0.563758146277D+00 -0.5637595E+00 0.14E-05 0.24E-05
Electrostatic = 0.384456832183D+02 0.3844568E+02 0.69E-06 0.18E-07
Van der Waals = 0.190645146144D+02 0.1906451E+02 0.45E-06 0.24E-07
Total Energy = 65.120 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[BIYBIU10,23,23,S,k] FF=mmff 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)= 0.513002336172D+02 0.5130023E+02 0.55E-05 0.11E-06
Stretch = 0.333481740818D+01 0.3334817E+01 0.13E-08 0.40E-09
Bend = 0.358233881258D+01 0.3582339E+01 0.48E-06 0.13E-06
Proper Torsion = 0.863402122152D+01 0.8634019E+01 0.23E-05 0.27E-06
Out-of-Plane = -0.214462359707D-01 -0.2144624E-01 0.32E-08 0.15E-06
Stretch-bend = -0.319855643831D+00 -0.3198553E+00 0.34E-06 0.11E-05
Electrostatic = 0.486524172125D+01 0.4865242E+01 0.19E-06 0.40E-07
Van der Waals = 0.312251163335D+02 0.3122512E+02 0.40E-06 0.13E-07
Total Energy = 51.300 kcal/mol
Read 37 atoms. Structure name, if any, appears on next line:
[BODKOU,37,37,S,k] FF=mmff 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)= 0.233691566559D+02 0.2336915E+02 0.46E-05 0.20E-06
Stretch = 0.193806563153D+01 0.1938065E+01 0.22E-06 0.11E-06
Bend = 0.134336503279D+02 0.1343365E+02 0.41E-05 0.31E-06
Proper Torsion = 0.799375477278D+01 0.7993753E+01 0.23E-05 0.29E-06
Out-of-Plane = -0.223373017135D+01 -0.2233730E+01 0.94E-07 0.42E-07
Stretch-bend = 0.516797982803D+00 0.5167980E+00 0.23E-07 0.45E-07
Electrostatic = -0.706597597870D+01 -0.7065976E+01 0.31E-06 0.44E-07
Van der Waals = 0.878659409098D+01 0.8786594E+01 0.30E-06 0.34E-07
Total Energy = 23.369 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[BSALAP01,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 2
Numbers of high, medium and low quality bend parameters = 32 0 7
Numbers of high, medium and low quality torsion parameters = 31 0 23
Interactions examined: 119 of 119 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.684070200676D+01 0.6840702E+01 0.43E-06 0.62E-07
Stretch = 0.208386333612D+01 0.2083863E+01 0.32E-06 0.15E-06
Bend = 0.369608294560D+01 0.3696085E+01 0.16E-05 0.42E-06
Proper Torsion = 0.762000708359D+00 0.7620008E+00 0.91E-07 0.12E-06
Out-of-Plane = 0.930027330648D-02 0.9300275E-02 0.54E-09 0.58E-07
Stretch-bend = 0.671398357441D+00 0.6713967E+00 0.16E-05 0.24E-05
Electrostatic = -0.375339565123D+02 -0.3753395E+02 0.19E-05 0.50E-07
Van der Waals = 0.371520128983D+02 0.3715201E+02 0.10E-05 0.28E-07
Total Energy = 6.841 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[BUPSLB10,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- S #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 5 bonds to atom P #20 from 4 atoms ---
-- S #21 is doubly bonded to atom P #20
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 6 1
Numbers of high, medium and low quality bend parameters = 48 18 6
Numbers of high, medium and low quality torsion parameters = 36 36 27
Interactions examined: 208 of 208 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.569302279301D+02 0.5693023E+02 0.26E-05 0.45E-07
Stretch = 0.417404625719D+01 0.4174046E+01 0.22E-06 0.52E-07
Bend = 0.831235600058D+01 0.8312353E+01 0.29E-05 0.34E-06
Proper Torsion = 0.184619550620D+01 0.1846195E+01 0.17E-06 0.90E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.115491033957D+01 0.1154913E+01 0.26E-05 0.23E-05
Electrostatic = 0.217195751032D+02 0.2171958E+02 0.11E-05 0.52E-07
Van der Waals = 0.197231447233D+02 0.1972314E+02 0.19E-06 0.97E-08
Total Energy = 56.930 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[BUPSLD10,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- S #3 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- S #4 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 6 2
Numbers of high, medium and low quality bend parameters = 48 18 7
Numbers of high, medium and low quality torsion parameters = 36 36 24
Interactions examined: 207 of 207 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.164652448331D+02 -0.1646525E+02 0.54E-06 0.33E-07
Stretch = 0.538633815457D+01 0.5386339E+01 0.10E-05 0.19E-06
Bend = 0.390435248805D+01 0.3904352E+01 0.78E-06 0.20E-06
Proper Torsion = 0.750579635660D+00 0.7505797E+00 0.20E-07 0.26E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.753613308359D+00 -0.7536137E+00 0.40E-06 0.53E-06
Electrostatic = -0.445456558815D+02 -0.4454566E+02 0.16E-05 0.36E-07
Van der Waals = 0.187927540785D+02 0.1879275E+02 0.86E-06 0.46E-07
Total Energy = -16.465 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[BUYTIY10,31,31,S,k] FF=mmff 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)= 0.122435284510D+03 0.1224353E+03 0.11E-04 0.87E-07
Stretch = 0.247331905097D+01 0.2473319E+01 0.27E-08 0.11E-08
Bend = 0.335182554668D+02 0.3351826E+02 0.55E-05 0.16E-06
Proper Torsion = 0.172744964449D+02 0.1727450E+02 0.23E-05 0.13E-06
Out-of-Plane = -0.474854872066D+00 -0.4748550E+00 0.10E-06 0.22E-06
Stretch-bend = -0.740083421660D+00 -0.7400831E+00 0.32E-06 0.44E-06
Electrostatic = 0.605878152885D+02 0.6058781E+02 0.96E-06 0.16E-07
Van der Waals = 0.979633655270D+01 0.9796337E+01 0.38E-06 0.39E-07
Total Energy = 122.435 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[BUYTOE10,31,31,S,k] FF=mmff 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)= 0.144897762523D+03 0.1448978E+03 0.12E-04 0.81E-07
Stretch = 0.263623054055D+01 0.2636230E+01 0.55E-06 0.21E-06
Bend = 0.459586773986D+02 0.4595867E+02 0.96E-05 0.21E-06
Proper Torsion = 0.129641912793D+02 0.1296420E+02 0.30E-05 0.23E-06
Out-of-Plane = -0.296739637932D-01 -0.2967396E-01 0.81E-11 0.27E-09
Stretch-bend = -0.134535533588D+01 -0.1345355E+01 0.78E-06 0.58E-06
Electrostatic = 0.757264746153D+02 0.7572647E+02 0.37E-05 0.48E-07
Van der Waals = 0.898721798931D+01 0.8987218E+01 0.86E-07 0.96E-08
Total Energy = 144.898 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[BUYXEY10,38,38,S,k] FF=mmff 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)= -0.224766339063D+01 -0.2247664E+01 0.11E-05 0.47E-06
Stretch = 0.293010335571D+01 0.2930104E+01 0.54E-07 0.18E-07
Bend = 0.512145196656D+01 0.5121449E+01 0.30E-05 0.58E-06
Proper Torsion = 0.556804838484D+01 0.5568050E+01 0.15E-05 0.27E-06
Out-of-Plane = -0.954980090917D+00 -0.9549801E+00 0.44E-07 0.46E-07
Stretch-bend = 0.519682929511D+00 0.5196825E+00 0.46E-06 0.89E-06
Electrostatic = -0.337677780934D+02 -0.3376778E+02 0.16E-05 0.48E-07
Van der Waals = 0.183358081571D+02 0.1833581E+02 0.36E-06 0.19E-07
Total Energy = -2.248 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[BYITOT02,28,28,S,k] FF=mmff 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)= 0.271091015383D+02 0.2710911E+02 0.45E-05 0.17E-06
Stretch = 0.305591246953D+01 0.3055912E+01 0.25E-07 0.82E-08
Bend = 0.585533746031D+01 0.5855340E+01 0.30E-05 0.52E-06
Proper Torsion = 0.268237093898D+01 0.2682370E+01 0.99E-06 0.37E-06
Out-of-Plane = -0.149914145282D+00 -0.1499142E+00 0.15E-07 0.10E-06
Stretch-bend = 0.630077724402D+00 0.6300780E+00 0.23E-06 0.37E-06
Electrostatic = -0.176987615154D+02 -0.1769876E+02 0.53E-06 0.30E-07
Van der Waals = 0.327340786057D+02 0.3273408E+02 0.12E-05 0.35E-07
Total Energy = 27.109 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CABWEH10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 4 0
Numbers of high, medium and low quality bend parameters = 30 10 2
Numbers of high, medium and low quality torsion parameters = 38 12 12
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)= 0.645212267767D+02 0.6452122E+02 0.18E-05 0.28E-07
Stretch = 0.200595513478D+01 0.2005955E+01 0.84E-07 0.42E-07
Bend = 0.315748029426D+01 0.3157481E+01 0.90E-06 0.28E-06
Proper Torsion = 0.308166213373D+01 0.3081662E+01 0.28E-06 0.92E-07
Out-of-Plane = 0.701274746222D-02 0.7012748E-02 0.23E-09 0.33E-07
Stretch-bend = 0.725329198657D-01 0.7253285E-01 0.65E-07 0.89E-06
Electrostatic = 0.378254591284D+02 0.3782546E+02 0.60E-06 0.16E-07
Van der Waals = 0.183711244182D+02 0.1837112E+02 0.15E-06 0.82E-08
Total Energy = 64.521 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[CAFORM07,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 0 0
Numbers of high, medium and low quality bend parameters = 3 0 0
Interactions examined: 6 of 6 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.128108170984D-01 0.1281075E-01 0.65E-07 0.51E-05
Stretch = 0.294666476432D-02 0.2946665E-02 0.48E-10 0.16E-07
Bend = 0.157433626178D-01 0.1574329E-01 0.77E-07 0.49E-05
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.467281330021D-08 0.4672814E-08 0.39E-15 0.84E-07
Stretch-bend = -0.587921495645D-02 -0.5879203E-02 0.12E-07 0.21E-05
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 0.013 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[CAGREH10,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #5 is doubly bonded to atom S #1
-- O #6 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #7 is doubly bonded to atom S #2
-- O #8 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 7 1
Numbers of high, medium and low quality bend parameters = 19 9 8
Numbers of high, medium and low quality torsion parameters = 26 0 18
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)= -0.259513396139D+03 -0.2595134E+03 0.11E-05 0.42E-08
Stretch = 0.329439172473D+01 0.3294392E+01 0.93E-07 0.28E-07
Bend = 0.648106643476D+01 0.6481068E+01 0.17E-05 0.26E-06
Proper Torsion = 0.357764842596D+01 0.3577648E+01 0.74E-06 0.21E-06
Out-of-Plane = 0.494288040811D-02 0.4942880E-02 0.40E-09 0.80E-07
Stretch-bend = 0.579739148947D+00 0.5797384E+00 0.77E-06 0.13E-05
Electrostatic = -0.295730268484D+03 -0.2957303E+03 0.13E-04 0.45E-07
Van der Waals = 0.222790837306D+02 0.2227908E+02 0.48E-06 0.21E-07
Total Energy = -259.513 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[CALXES20,27,27,S,k] FF=mmff 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)= -0.359770249504D+02 -0.3597703E+02 0.29E-05 0.82E-07
Stretch = 0.321523653439D+01 0.3215236E+01 0.59E-06 0.18E-06
Bend = 0.111852441910D+02 0.1118524E+02 0.15E-05 0.14E-06
Proper Torsion = 0.161371318514D+02 0.1613713E+02 0.11E-05 0.69E-07
Out-of-Plane = -0.918362917455D+00 -0.9183630E+00 0.12E-06 0.13E-06
Stretch-bend = 0.606463349622D-01 0.6064761E-01 0.13E-05 0.21E-04
Electrostatic = -0.935285017801D+02 -0.9352850E+02 0.60E-05 0.64E-07
Van der Waals = 0.278715808355D+02 0.2787158E+02 0.71E-06 0.26E-07
Total Energy = -35.977 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[CAMALD03,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 0
Numbers of high, medium and low quality bend parameters = 11 0 1
Numbers of high, medium and low quality torsion parameters = 8 0 4
Interactions examined: 32 of 32 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.368390904266D+02 0.3683908E+02 0.58E-05 0.16E-06
Stretch = 0.314497445594D+00 0.3144974E+00 0.45E-08 0.14E-07
Bend = 0.199899654676D+01 0.1998994E+01 0.24E-05 0.12E-05
Proper Torsion = 0.147799424917D+01 0.1477994E+01 0.74E-07 0.50E-07
Out-of-Plane = 0.163371814683D+01 0.1633718E+01 0.11E-06 0.64E-07
Stretch-bend = -0.200912887447D+00 -0.2009129E+00 0.95E-08 0.47E-07
Electrostatic = 0.285711592483D+02 0.2857116E+02 0.11E-06 0.40E-08
Van der Waals = 0.304363767744D+01 0.3043638E+01 0.16E-06 0.54E-07
Total Energy = 36.839 kcal/mol
Read 50 atoms. Structure name, if any, appears on next line:
[CEFMEN,50,50,S,k] FF=mmff 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)= 0.330842623948D+02 0.3308426E+02 0.34E-05 0.10E-06
Stretch = 0.408626433119D+01 0.4086264E+01 0.20E-06 0.48E-07
Bend = 0.272697521495D+02 0.2726975E+02 0.35E-05 0.13E-06
Proper Torsion = 0.159342192915D+02 0.1593422E+02 0.88E-06 0.56E-07
Out-of-Plane = -0.140332515914D+01 -0.1403325E+01 0.41E-07 0.29E-07
Stretch-bend = 0.259554895663D+00 0.2595527E+00 0.22E-05 0.85E-05
Electrostatic = -0.423333270336D+02 -0.4233332E+02 0.26E-05 0.61E-07
Van der Waals = 0.292711239196D+02 0.2927112E+02 0.34E-07 0.11E-08
Total Energy = 33.084 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[CETROI01,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 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 2 0
Numbers of high, medium and low quality bend parameters = 56 1 4
Numbers of high, medium and low quality torsion parameters = 82 0 8
Interactions examined: 184 of 184 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.126089350782D+03 0.1260894E+03 0.29E-05 0.23E-07
Stretch = 0.283125184980D+01 0.2831252E+01 0.25E-06 0.88E-07
Bend = 0.533036971463D+01 0.5330367E+01 0.26E-05 0.49E-06
Proper Torsion = 0.115490202305D+02 0.1154902E+02 0.15E-05 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.712792684694D+00 0.7127932E+00 0.55E-06 0.77E-06
Electrostatic = 0.867738617277D+02 0.8677386E+02 0.46E-05 0.53E-07
Van der Waals = 0.188920545743D+02 0.1889206E+02 0.97E-06 0.51E-07
Total Energy = 126.089 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[CEWCUC10,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 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 = 33 1 3
Numbers of high, medium and low quality bend parameters = 48 0 12
Numbers of high, medium and low quality torsion parameters = 60 0 30
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)= 0.113915843395D+03 0.1139158E+03 0.32E-05 0.28E-07
Stretch = 0.571860395174D+01 0.5718605E+01 0.61E-06 0.11E-06
Bend = 0.141209845650D+01 0.1412099E+01 0.55E-06 0.39E-06
Proper Torsion = 0.286692464874D-01 0.2866888E-01 0.37E-06 0.13E-04
Out-of-Plane = 0.209384435515D-02 0.2093845E-02 0.92E-09 0.44E-06
Stretch-bend = -0.953212887576D+00 -0.9532138E+00 0.86E-06 0.91E-06
Electrostatic = 0.697034907258D+02 0.6970349E+02 0.49E-06 0.70E-08
Van der Waals = 0.380041000577D+02 0.3800410E+02 0.74E-06 0.20E-07
Total Energy = 113.916 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[CEWVIJ10,30,30,S,k] FF=mmff 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)= -0.123171490273D+03 -0.1231715E+03 0.12E-04 0.97E-07
Stretch = 0.265738759212D+01 0.2657388E+01 0.38E-06 0.14E-06
Bend = 0.661749225880D+01 0.6617493E+01 0.42E-06 0.63E-07
Proper Torsion = -0.789784531058D+01 -0.7897846E+01 0.42E-07 0.54E-08
Out-of-Plane = -0.113638280012D-02 -0.1136383E-02 0.22E-09 0.20E-06
Stretch-bend = -0.289440003821D+00 -0.2894390E+00 0.10E-05 0.36E-05
Electrostatic = -0.146725200030D+03 -0.1467252E+03 0.44E-05 0.30E-07
Van der Waals = 0.224672516036D+02 0.2246725E+02 0.78E-06 0.35E-07
Total Energy = -123.171 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[CEWYIM30,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 6 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 = 22 0 2
Numbers of high, medium and low quality bend parameters = 30 0 8
Numbers of high, medium and low quality torsion parameters = 50 0 10
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)= 0.667753198743D+02 0.6677534E+02 0.97E-05 0.15E-06
Stretch = 0.448705901819D+01 0.4487060E+01 0.58E-06 0.13E-06
Bend = 0.432051245117D+02 0.4320514E+02 0.18E-04 0.43E-06
Proper Torsion = 0.264567644954D+01 0.2645676E+01 0.55E-06 0.21E-06
Out-of-Plane = 0.146142818715D-01 0.1461428E-01 0.25E-08 0.17E-06
Stretch-bend = -0.512926695015D+01 -0.5129269E+01 0.17E-05 0.33E-06
Electrostatic = -0.724163604486D+01 -0.7241636E+01 0.25E-06 0.34E-07
Van der Waals = 0.287937486081D+02 0.2879375E+02 0.25E-06 0.86E-08
Total Energy = 66.775 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[CIHWUL10,17,17,S,k] FF=mmff 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
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 6
Numbers of high, medium and low quality bend parameters = 14 0 25
Numbers of high, medium and low quality torsion parameters = 0 0 54
Interactions examined: 112 of 112 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.151448471771D+02 0.1514484E+02 0.31E-05 0.21E-06
Stretch = 0.341563371426D+00 0.3415634E+00 0.32E-07 0.94E-07
Bend = 0.156296979138D+01 0.1562969E+01 0.70E-06 0.45E-06
Proper Torsion = 0.907649761687D+01 0.9076496E+01 0.15E-05 0.16E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.350938993593D+00 -0.3509396E+00 0.61E-06 0.17E-05
Electrostatic = 0.390571983174D+01 0.3905720E+01 0.75E-07 0.19E-07
Van der Waals = 0.609035559299D+00 0.6090356E+00 0.78E-08 0.13E-07
Total Energy = 15.145 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[CIJXOI10,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 0
Numbers of high, medium and low quality bend parameters = 46 0 5
Numbers of high, medium and low quality torsion parameters = 56 0 23
Interactions examined: 156 of 156 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.274812540601D+02 0.2748126E+02 0.24E-05 0.88E-07
Stretch = 0.323063047625D+01 0.3230630E+01 0.56E-06 0.17E-06
Bend = 0.713462162675D+01 0.7134624E+01 0.24E-05 0.33E-06
Proper Torsion = 0.366800425435D+01 0.3668005E+01 0.12E-05 0.33E-06
Out-of-Plane = 0.332717689869D-01 0.3327177E-01 0.18E-08 0.54E-07
Stretch-bend = -0.382548485030D+00 -0.3825493E+00 0.74E-06 0.19E-05
Electrostatic = -0.917939805372D+01 -0.9179398E+01 0.47E-06 0.51E-07
Van der Waals = 0.229766724725D+02 0.2297667E+02 0.65E-06 0.28E-07
Total Energy = 27.481 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[CIKSEU10,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 1 4
Numbers of high, medium and low quality bend parameters = 17 0 17
Numbers of high, medium and low quality torsion parameters = 12 0 36
Interactions examined: 104 of 104 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.389347919249D+02 -0.3893479E+02 0.36E-06 0.92E-08
Stretch = 0.221326084175D+01 0.2213261E+01 0.47E-07 0.21E-07
Bend = 0.122793687685D+02 0.1227937E+02 0.32E-05 0.26E-06
Proper Torsion = -0.194999351408D+00 -0.1950001E+00 0.78E-06 0.40E-05
Out-of-Plane = 0.247651885853D-06 0.2476519E-06 0.31E-13 0.13E-06
Stretch-bend = -0.110363459245D+01 -0.1103633E+01 0.20E-05 0.18E-05
Electrostatic = -0.812561181913D+02 -0.8125611E+02 0.70E-05 0.87E-07
Van der Waals = 0.291273303524D+02 0.2912733E+02 0.43E-06 0.15E-07
Total Energy = -38.935 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[CILBII,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 12 0
Numbers of high, medium and low quality bend parameters = 44 16 0
Numbers of high, medium and low quality torsion parameters = 57 13 7
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)= -0.468795323727D+02 -0.4687952E+02 0.20E-04 0.42E-06
Stretch = 0.226501933765D+01 0.2265019E+01 0.16E-06 0.70E-07
Bend = 0.190868887046D+02 0.1908689E+02 0.44E-05 0.23E-06
Proper Torsion = 0.156600237621D+02 0.1566003E+02 0.28E-05 0.18E-06
Out-of-Plane = 0.180496316104D+00 0.1804963E+00 0.11E-07 0.60E-07
Stretch-bend = 0.107471078104D+01 0.1074711E+01 0.54E-06 0.50E-06
Electrostatic = -0.124344102224D+03 -0.1243441E+03 0.13E-05 0.10E-07
Van der Waals = 0.391974309500D+02 0.3919743E+02 0.13E-05 0.33E-07
Total Energy = -46.880 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CILDOQ,23,23,S,k] FF=mmff 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)= -0.332698734823D+02 -0.3326988E+02 0.49E-05 0.15E-06
Stretch = 0.130046515329D+01 0.1300465E+01 0.73E-07 0.56E-07
Bend = 0.958703260274D+01 0.9587031E+01 0.12E-05 0.13E-06
Proper Torsion = 0.587472954245D+01 0.5874727E+01 0.28E-05 0.47E-06
Out-of-Plane = -0.679286097792D+00 -0.6792862E+00 0.25E-07 0.36E-07
Stretch-bend = 0.484645909167D+00 0.4846461E+00 0.17E-06 0.36E-06
Electrostatic = -0.625182657666D+02 -0.6251826E+02 0.48E-05 0.77E-07
Van der Waals = 0.126808051744D+02 0.1268081E+02 0.92E-06 0.73E-07
Total Energy = -33.270 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[CILWUP11,9,9,S,k] FF=mmff 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 = 9 0 0
Numbers of high, medium and low quality bend parameters = 11 0 1
Numbers of high, medium and low quality torsion parameters = 4 0 10
Interactions examined: 35 of 35 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.685020107491D+00 0.6850201E+00 0.18E-07 0.27E-07
Stretch = 0.282926277276D+01 0.2829262E+01 0.52E-06 0.18E-06
Bend = 0.393982983040D+01 0.3939829E+01 0.12E-05 0.30E-06
Proper Torsion = 0.103285322517D-07 0.0000000E+00 0.10E-07 2.0
Out-of-Plane = 0.247916874306D-08 0.2479169E-08 0.95E-16 0.38E-07
Stretch-bend = -0.242928421231D+01 -0.2429283E+01 0.11E-05 0.44E-06
Electrostatic = -0.144017614811D+02 -0.1440176E+02 0.43E-06 0.30E-07
Van der Waals = 0.107469731849D+02 0.1074697E+02 0.15E-06 0.14E-07
Total Energy = 0.685 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CIMRUL10,29,29,S,k] FF=mmff 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)= 0.398755576732D+02 0.3987556E+02 0.45E-05 0.11E-06
Stretch = 0.333912094872D+01 0.3339121E+01 0.56E-06 0.17E-06
Bend = 0.432389643979D+01 0.4323897E+01 0.92E-06 0.21E-06
Proper Torsion = 0.105737476068D+02 0.1057375E+02 0.98E-06 0.93E-07
Out-of-Plane = -0.853605808475D+00 -0.8536058E+00 0.16E-08 0.19E-08
Stretch-bend = -0.423205601241D+00 -0.4232066E+00 0.10E-05 0.24E-05
Electrostatic = -0.178608715045D+01 -0.1786087E+01 0.11E-06 0.64E-07
Van der Waals = 0.247016912381D+02 0.2470169E+02 0.56E-06 0.23E-07
Total Energy = 39.876 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[CINVIE,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 9 1
Numbers of high, medium and low quality bend parameters = 39 11 11
Numbers of high, medium and low quality torsion parameters = 28 5 66
Interactions examined: 193 of 193 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.389098564309D+02 0.3890985E+02 0.92E-05 0.24E-06
Stretch = 0.660663191439D+01 0.6606632E+01 0.16E-06 0.24E-07
Bend = 0.109494154626D+02 0.1094941E+02 0.22E-05 0.20E-06
Proper Torsion = 0.121048149977D+02 0.1210481E+02 0.14E-05 0.12E-06
Out-of-Plane = 0.223302627195D+00 0.2233026E+00 0.20E-07 0.91E-07
Stretch-bend = 0.166674993770D+01 0.1666748E+01 0.17E-05 0.99E-06
Electrostatic = -0.287103689182D+02 -0.2871037E+02 0.17E-05 0.60E-07
Van der Waals = 0.360693104096D+02 0.3606931E+02 0.12E-05 0.33E-07
Total Energy = 38.910 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[CIPVOM,26,26,S,k] FF=mmff 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)= -0.284101002677D+01 -0.2841010E+01 0.31E-06 0.11E-06
Stretch = 0.275845726013D+01 0.2758457E+01 0.76E-07 0.28E-07
Bend = 0.181737037443D+02 0.1817370E+02 0.15E-05 0.83E-07
Proper Torsion = -0.636466988339D-01 -0.6364688E-01 0.18E-06 0.28E-05
Out-of-Plane = -0.189217531095D+01 -0.1892175E+01 0.59E-08 0.31E-08
Stretch-bend = -0.399627211073D+00 -0.3996265E+00 0.69E-06 0.17E-05
Electrostatic = -0.301751128916D+02 -0.3017511E+02 0.11E-05 0.37E-07
Van der Waals = 0.875739108126D+01 0.8757391E+01 0.11E-05 0.12E-06
Total Energy = -2.841 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[CIPYAB10,18,18,S,k] FF=mmff 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 = 6 6 6
Numbers of high, medium and low quality bend parameters = 6 0 18
Numbers of high, medium and low quality torsion parameters = 9 0 12
Interactions examined: 63 of 63 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.348723179191D+02 0.3487232E+02 0.42E-05 0.12E-06
Stretch = 0.150268372382D+01 0.1502684E+01 0.15E-06 0.10E-06
Bend = 0.654073029735D+02 0.6540731E+02 0.75E-05 0.11E-06
Proper Torsion = 0.291300054679D+01 0.2913000E+01 0.12E-05 0.40E-06
Out-of-Plane = 0.680061972109D-07 0.6800621E-07 0.11E-13 0.17E-06
Stretch-bend = -0.440709777132D+01 -0.4407098E+01 0.45E-07 0.10E-07
Electrostatic = -0.318125212345D+02 -0.3181252E+02 0.25E-06 0.80E-08
Van der Waals = 0.126894961277D+01 0.1268950E+01 0.15E-07 0.12E-07
Total Energy = 34.872 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[CISMOG,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 0
Numbers of high, medium and low quality bend parameters = 18 0 6
Numbers of high, medium and low quality torsion parameters = 1 0 35
Interactions examined: 76 of 76 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.328253680537D+02 0.3282537E+02 0.11E-05 0.33E-07
Stretch = 0.337329388096D+01 0.3373294E+01 0.23E-06 0.69E-07
Bend = 0.159596708530D+02 0.1595967E+02 0.79E-06 0.49E-07
Proper Torsion = 0.546203081875D-06 0.0000000E+00 0.55E-06 2.0
Out-of-Plane = 0.111481311385D-06 0.1114813E-06 0.88E-14 0.79E-07
Stretch-bend = -0.291451467254D+01 -0.2914515E+01 0.58E-06 0.20E-06
Electrostatic = 0.661329901198D+01 0.6613299E+01 0.12E-06 0.18E-07
Van der Waals = 0.979361832263D+01 0.9793619E+01 0.12E-06 0.12E-07
Total Energy = 32.825 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[CISPOJ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 4 3
Numbers of high, medium and low quality bend parameters = 26 2 12
Numbers of high, medium and low quality torsion parameters = 6 0 52
Interactions examined: 124 of 124 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.695722820517D+02 0.6957228E+02 0.12E-05 0.17E-07
Stretch = 0.354236085289D+01 0.3542361E+01 0.31E-06 0.87E-07
Bend = 0.995665708775D+01 0.9956657E+01 0.63E-06 0.63E-07
Proper Torsion = 0.156005208348D+01 0.1560052E+01 0.52E-06 0.34E-06
Out-of-Plane = 0.143408367305D-02 0.1434084E-02 0.12E-09 0.85E-07
Stretch-bend = 0.870447875681D+00 0.8704486E+00 0.77E-06 0.89E-06
Electrostatic = 0.242328536686D+02 0.2423285E+02 0.73E-06 0.30E-07
Van der Waals = 0.294084763996D+02 0.2940848E+02 0.52E-06 0.18E-07
Total Energy = 69.572 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[CITDIS,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 3
Numbers of high, medium and low quality bend parameters = 22 0 6
Numbers of high, medium and low quality torsion parameters = 23 0 11
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)= 0.321237289963D+02 0.3212373E+02 0.31E-05 0.97E-07
Stretch = 0.226936518798D+01 0.2269365E+01 0.12E-06 0.54E-07
Bend = 0.455715767563D+01 0.4557156E+01 0.21E-05 0.45E-06
Proper Torsion = 0.420332974733D+01 0.4203330E+01 0.18E-06 0.44E-07
Out-of-Plane = 0.130044748453D-01 0.1300447E-01 0.50E-09 0.39E-07
Stretch-bend = 0.137457300033D+00 0.1374561E+00 0.12E-05 0.89E-05
Electrostatic = 0.597958181788D-01 0.5979582E-01 0.27E-08 0.45E-07
Van der Waals = 0.208836187923D+02 0.2088362E+02 0.14E-05 0.67E-07
Total Energy = 32.124 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[CITNOI10,28,28,S,k] FF=mmff 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)= 0.320189276879D+02 0.3201892E+02 0.30E-05 0.93E-07
Stretch = 0.242031947892D+01 0.2420319E+01 0.40E-06 0.16E-06
Bend = 0.577962520566D+01 0.5779624E+01 0.12E-05 0.21E-06
Proper Torsion = 0.665391840378D+00 0.6653914E+00 0.45E-06 0.68E-06
Out-of-Plane = -0.404728631965D+00 -0.4047286E+00 0.41E-07 0.10E-06
Stretch-bend = 0.537426096902D+00 0.5374254E+00 0.70E-06 0.13E-05
Electrostatic = -0.612444093314D+00 -0.6124441E+00 0.94E-08 0.15E-07
Van der Waals = 0.236333377914D+02 0.2363334E+02 0.11E-05 0.48E-07
Total Energy = 32.019 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[CITPEA10,31,31,S,k] FF=mmff 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)= 0.348277839379D+02 0.3482779E+02 0.16E-05 0.45E-07
Stretch = 0.316437727503D+01 0.3164377E+01 0.30E-06 0.95E-07
Bend = 0.525078559671D+01 0.5250786E+01 0.23E-06 0.44E-07
Proper Torsion = 0.839874790614D+00 0.8398734E+00 0.14E-05 0.17E-05
Out-of-Plane = 0.199435180836D+00 0.1994352E+00 0.53E-07 0.27E-06
Stretch-bend = 0.851271026467D+00 0.8512713E+00 0.19E-06 0.22E-06
Electrostatic = -0.261504312224D+01 -0.2615043E+01 0.41E-07 0.16E-07
Van der Waals = 0.271370831905D+02 0.2713708E+02 0.14E-06 0.50E-08
Total Energy = 34.828 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[CITSED10,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 0 1
Numbers of high, medium and low quality bend parameters = 7 0 3
Numbers of high, medium and low quality torsion parameters = 6 0 4
Interactions examined: 28 of 28 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.284907727633D+02 0.2849077E+02 0.24E-05 0.85E-07
Stretch = 0.107586891228D+00 0.1075869E+00 0.82E-08 0.76E-07
Bend = 0.184544555193D+01 0.1845445E+01 0.87E-06 0.47E-06
Proper Torsion = -0.118299983676D+01 -0.1183000E+01 0.13E-06 0.11E-06
Out-of-Plane = 0.501621484624D-07 0.5016215E-07 0.15E-14 0.30E-07
Stretch-bend = 0.122510102337D+00 0.1225100E+00 0.64E-07 0.52E-06
Electrostatic = 0.262572200395D+02 0.2625722E+02 0.72E-06 0.28E-07
Van der Waals = 0.134100996493D+01 0.1341010E+01 0.11E-06 0.82E-07
Total Energy = 28.491 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[CIVCEP02,36,36,S,k] FF=mmff 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)= -0.182121418565D+03 -0.1821214E+03 0.44E-05 0.24E-07
Stretch = 0.160415052840D+01 0.1604150E+01 0.11E-06 0.71E-07
Bend = 0.984255109525D+01 0.9842550E+01 0.82E-06 0.83E-07
Proper Torsion = 0.204116600158D+01 0.2041165E+01 0.11E-05 0.55E-06
Out-of-Plane = 0.264842072380D-01 0.2648421E-01 0.92E-09 0.35E-07
Stretch-bend = -0.225253883657D+00 -0.2252541E+00 0.25E-06 0.11E-05
Electrostatic = -0.226167346782D+03 -0.2261673E+03 0.36E-05 0.16E-07
Van der Waals = 0.307568302683D+02 0.3075683E+02 0.53E-07 0.17E-08
Total Energy = -182.121 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[CIVLAU02,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 3 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 33 0 0
Numbers of high, medium and low quality bend parameters = 51 0 13
Numbers of high, medium and low quality torsion parameters = 69 0 28
Interactions examined: 194 of 194 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.161261562126D+02 0.1612614E+02 0.19E-04 0.12E-05
Stretch = 0.487301600726D+01 0.4873015E+01 0.11E-05 0.22E-06
Bend = 0.427177565813D+02 0.4271774E+02 0.17E-04 0.41E-06
Proper Torsion = 0.439053797163D+01 0.4390538E+01 0.23E-06 0.53E-07
Out-of-Plane = 0.544999446885D-01 0.5449995E-01 0.56E-08 0.10E-06
Stretch-bend = -0.432454205393D+01 -0.4324540E+01 0.24E-05 0.55E-06
Electrostatic = -0.515973946154D+02 -0.5159739E+02 0.16E-05 0.31E-07
Van der Waals = 0.200122823770D+02 0.2001228E+02 0.95E-06 0.47E-07
Total Energy = 16.126 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[CIXWAH,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 0
Numbers of high, medium and low quality bend parameters = 41 0 1
Numbers of high, medium and low quality torsion parameters = 65 0 2
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)= -0.159541627829D+02 -0.1595416E+02 0.50E-05 0.31E-06
Stretch = 0.105273414513D+01 0.1052734E+01 0.86E-08 0.81E-08
Bend = 0.132679835235D+02 0.1326799E+02 0.37E-05 0.28E-06
Proper Torsion = 0.752010353844D+00 0.7520100E+00 0.37E-06 0.49E-06
Out-of-Plane = 0.447874443705D-01 0.4478744E-01 0.20E-09 0.44E-08
Stretch-bend = 0.196827462504D+00 0.1968280E+00 0.49E-06 0.25E-05
Electrostatic = -0.450403136760D+02 -0.4504031E+02 0.38E-05 0.84E-07
Van der Waals = 0.137718079637D+02 0.1377181E+02 0.29E-06 0.21E-07
Total Energy = -15.954 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[CIYNUT,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 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 = 12 0 4
Numbers of high, medium and low quality bend parameters = 8 0 16
Numbers of high, medium and low quality torsion parameters = 0 0 36
Interactions examined: 76 of 76 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.689512822782D+02 0.6895129E+02 0.40E-05 0.59E-07
Stretch = 0.257360105596D+01 0.2573601E+01 0.49E-07 0.19E-07
Bend = 0.203339322524D+01 0.2033392E+01 0.13E-05 0.63E-06
Proper Torsion = 0.801580268828D-08 0.0000000E+00 0.80E-08 2.0
Out-of-Plane = 0.825229120071D-08 0.8252291E-08 0.94E-16 0.11E-07
Stretch-bend = -0.982799664437D+00 -0.9828005E+00 0.76E-06 0.77E-06
Electrostatic = 0.567883276596D+02 0.5678833E+02 0.14E-05 0.25E-07
Van der Waals = 0.853875998558D+01 0.8538760E+01 0.20E-06 0.23E-07
Total Energy = 68.951 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[CIZFIA,27,27,S,k] FF=mmff 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)= -0.189966937223D+02 -0.1899670E+02 0.27E-05 0.14E-06
Stretch = 0.183607918978D+01 0.1836079E+01 0.69E-07 0.38E-07
Bend = 0.779834742540D+01 0.7798345E+01 0.33E-05 0.42E-06
Proper Torsion = 0.650431508123D+01 0.6504315E+01 0.18E-06 0.28E-07
Out-of-Plane = -0.144670992114D+00 -0.1446710E+00 0.16E-07 0.11E-06
Stretch-bend = -0.127324071104D+00 -0.1273241E+00 0.33E-07 0.26E-06
Electrostatic = -0.551180363126D+02 -0.5511803E+02 0.19E-05 0.35E-07
Van der Waals = 0.202545959572D+02 0.2025460E+02 0.75E-06 0.37E-07
Total Energy = -18.997 kcal/mol
Read 48 atoms. Structure name, if any, appears on next line:
[CIZJAW,48,48,S,k] FF=mmff 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 = 32 10 6
Numbers of high, medium and low quality bend parameters = 30 30 36
Numbers of high, medium and low quality torsion parameters = 0 0 144
Interactions examined: 288 of 288 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.748408834595D+01 0.7484085E+01 0.37E-05 0.50E-06
Stretch = 0.209547430877D+01 0.2095474E+01 0.30E-06 0.15E-06
Bend = 0.783022946953D+01 0.7830227E+01 0.30E-05 0.39E-06
Proper Torsion = 0.425325581332D+01 0.4253256E+01 0.31E-07 0.72E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.226259695747D+01 -0.2262597E+01 0.36E-06 0.16E-06
Electrostatic = -0.385269211545D+01 -0.3852692E+01 0.23E-06 0.59E-07
Van der Waals = -0.579582172749D+00 -0.5795823E+00 0.10E-06 0.17E-06
Total Energy = 7.484 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[CIZWUD,15,15,S,k] FF=mmff 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 = 10 1 4
Numbers of high, medium and low quality bend parameters = 14 0 7
Numbers of high, medium and low quality torsion parameters = 10 0 16
Interactions examined: 62 of 62 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.304255904565D+02 0.3042559E+02 0.18E-05 0.61E-07
Stretch = 0.175721149980D+01 0.1757211E+01 0.53E-07 0.30E-07
Bend = 0.260279482448D+01 0.2602795E+01 0.18E-06 0.68E-07
Proper Torsion = 0.462715446999D-06 0.0000000E+00 0.46E-06 2.0
Out-of-Plane = 0.142927158038D-06 0.1429272E-06 0.54E-14 0.38E-07
Stretch-bend = 0.856056179361D+00 0.8560567E+00 0.51E-06 0.60E-06
Electrostatic = 0.301314491774D+01 0.3013145E+01 0.52E-07 0.17E-07
Van der Waals = 0.221963824294D+02 0.2219638E+02 0.93E-07 0.42E-08
Total Energy = 30.426 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CIZYEP,29,29,S,k] FF=mmff 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)= 0.476678419406D+02 0.4766784E+02 0.67E-05 0.14E-06
Stretch = 0.492278455602D+01 0.4922784E+01 0.23E-06 0.46E-07
Bend = 0.456677904772D+01 0.4566775E+01 0.37E-05 0.82E-06
Proper Torsion = 0.172971205789D+02 0.1729712E+02 0.33E-05 0.19E-06
Out-of-Plane = -0.872966458560D-01 -0.8729665E-01 0.40E-08 0.45E-07
Stretch-bend = -0.156279827106D+01 -0.1562797E+01 0.84E-06 0.54E-06
Electrostatic = -0.584570132731D+01 -0.5845701E+01 0.11E-06 0.19E-07
Van der Waals = 0.283769540022D+02 0.2837696E+02 0.10E-05 0.36E-07
Total Energy = 47.668 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[CIZZUG,20,20,S,k] FF=mmff 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)= -0.495759567756D+02 -0.4957595E+02 0.62E-05 0.12E-06
Stretch = 0.113821452489D+01 0.1138214E+01 0.56E-07 0.49E-07
Bend = 0.162565805004D+02 0.1625658E+02 0.37E-05 0.23E-06
Proper Torsion = 0.470255797760D+01 0.4702559E+01 0.10E-05 0.22E-06
Out-of-Plane = -0.681735313568D+00 -0.6817353E+00 0.23E-07 0.34E-07
Stretch-bend = -0.159318521659D+01 -0.1593185E+01 0.15E-06 0.94E-07
Electrostatic = -0.810281196290D+02 -0.8102812E+02 0.23E-05 0.29E-07
Van der Waals = 0.116297303807D+02 0.1162973E+02 0.16E-06 0.13E-07
Total Energy = -49.576 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[COBKIN01,25,25,S,k] FF=mmff 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)= 0.980520401774D+01 0.9805202E+01 0.15E-05 0.16E-06
Stretch = 0.121076382057D+01 0.1210764E+01 0.25E-06 0.20E-06
Bend = 0.480034755817D+01 0.4800347E+01 0.71E-06 0.15E-06
Proper Torsion = 0.459733755160D+01 0.4597337E+01 0.31E-06 0.66E-07
Out-of-Plane = -0.388264590627D+00 -0.3882646E+00 0.36E-07 0.92E-07
Stretch-bend = 0.332887624781D+00 0.3328876E+00 0.35E-07 0.10E-06
Electrostatic = -0.118655831034D+02 -0.1186558E+02 0.64E-06 0.54E-07
Van der Waals = 0.111177151566D+02 0.1111772E+02 0.27E-06 0.25E-07
Total Energy = 9.805 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[COCXUN,22,22,S,k] FF=mmff 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 = 19 2 2
Numbers of high, medium and low quality bend parameters = 26 0 8
Numbers of high, medium and low quality torsion parameters = 30 0 18
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)= 0.244224791781D+02 0.2442249E+02 0.62E-05 0.25E-06
Stretch = 0.256466408214D+01 0.2564664E+01 0.43E-07 0.17E-07
Bend = 0.873352208862D+01 0.8733528E+01 0.51E-05 0.58E-06
Proper Torsion = -0.151999988001D+01 -0.1520000E+01 0.10E-06 0.66E-07
Out-of-Plane = 0.801325429851D-08 0.8013256E-08 0.15E-14 0.19E-06
Stretch-bend = 0.117282407107D+01 0.1172825E+01 0.79E-06 0.67E-06
Electrostatic = -0.210008193608D+02 -0.2100082E+02 0.80E-06 0.38E-07
Van der Waals = 0.344722881691D+02 0.3447229E+02 0.19E-05 0.56E-07
Total Energy = 24.422 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[COGDEH,23,23,S,k] FF=mmff 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 = 24 0 2
Numbers of high, medium and low quality bend parameters = 30 0 11
Numbers of high, medium and low quality torsion parameters = 32 0 30
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)= 0.106991537747D+03 0.1069915E+03 0.13E-05 0.12E-07
Stretch = 0.297280180521D+01 0.2972801E+01 0.84E-06 0.28E-06
Bend = 0.666393208968D+01 0.6663936E+01 0.36E-05 0.54E-06
Proper Torsion = -0.682999678945D+00 -0.6830000E+00 0.35E-06 0.51E-06
Out-of-Plane = 0.850351135609D-07 0.8503511E-07 0.22E-14 0.25E-07
Stretch-bend = 0.112809617068D+01 0.1128096E+01 0.67E-07 0.59E-07
Electrostatic = 0.655903050039D+02 0.6559031E+02 0.35E-05 0.53E-07
Van der Waals = 0.313194022717D+02 0.3131940E+02 0.15E-05 0.47E-07
Total Energy = 106.992 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[COGYAY,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 2
Numbers of high, medium and low quality bend parameters = 23 0 6
Numbers of high, medium and low quality torsion parameters = 20 0 20
Interactions examined: 88 of 88 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.395656145583D+02 0.3956561E+02 0.18E-05 0.45E-07
Stretch = 0.241900812789D+01 0.2419008E+01 0.13E-06 0.53E-07
Bend = 0.248668336956D+01 0.2486681E+01 0.24E-05 0.96E-06
Proper Torsion = 0.607940045416D-06 0.0000000E+00 0.61E-06 2.0
Out-of-Plane = 0.121786995222D-06 0.1217870E-06 0.15E-13 0.13E-06
Stretch-bend = 0.265620996565D+00 0.2656200E+00 0.11E-05 0.40E-05
Electrostatic = 0.159364782318D+02 0.1593648E+02 0.57E-06 0.36E-07
Van der Waals = 0.184578231027D+02 0.1845782E+02 0.30E-06 0.16E-07
Total Energy = 39.566 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[COHKOZ,15,15,S,k] FF=mmff 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 = 12 1 2
Numbers of high, medium and low quality bend parameters = 13 0 8
Numbers of high, medium and low quality torsion parameters = 3 0 17
Interactions examined: 56 of 56 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.586205768975D+02 0.5862057E+02 0.96E-05 0.16E-06
Stretch = 0.608774180072D+00 0.6087742E+00 0.51E-08 0.84E-08
Bend = 0.414858298100D+01 0.4148578E+01 0.53E-05 0.13E-05
Proper Torsion = 0.841981907926D+00 0.8419817E+00 0.20E-06 0.24E-06
Out-of-Plane = 0.180245489776D-06 0.1802455E-06 0.11E-13 0.60E-07
Stretch-bend = 0.275428614433D+00 0.2754289E+00 0.28E-06 0.10E-05
Electrostatic = 0.451385143161D+02 0.4513852E+02 0.27E-05 0.59E-07
Van der Waals = 0.760729471769D+01 0.7607295E+01 0.16E-06 0.21E-07
Total Energy = 58.621 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[COJFIQ,23,23,S,k] FF=mmff 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)= 0.749748426927D+02 0.7497483E+02 0.12E-04 0.16E-06
Stretch = 0.211539039111D+01 0.2115390E+01 0.90E-07 0.43E-07
Bend = 0.854195905984D+01 0.8541950E+01 0.88E-05 0.10E-05
Proper Torsion = 0.824680415040D+01 0.8246804E+01 0.87E-06 0.11E-06
Out-of-Plane = -0.389933967548D+00 -0.3899340E+00 0.60E-08 0.15E-07
Stretch-bend = -0.628136733340D-01 -0.6281374E-01 0.63E-07 0.10E-05
Electrostatic = 0.398629492081D+02 0.3986295E+02 0.37E-05 0.92E-07
Van der Waals = 0.166604875241D+02 0.1666049E+02 0.60E-06 0.36E-07
Total Energy = 74.975 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[COKDEL,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 5 1
Numbers of high, medium and low quality bend parameters = 30 5 7
Numbers of high, medium and low quality torsion parameters = 33 3 11
Interactions examined: 113 of 113 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.118091828972D+02 0.1180918E+02 0.26E-05 0.22E-06
Stretch = 0.213772278944D+01 0.2137723E+01 0.59E-07 0.28E-07
Bend = 0.164056191659D+01 0.1640559E+01 0.30E-05 0.18E-05
Proper Torsion = 0.336490407477D+01 0.3364904E+01 0.39E-06 0.11E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.173433948561D+00 0.1734341E+00 0.10E-06 0.58E-06
Electrostatic = -0.835828670070D+01 -0.8358287E+01 0.16E-06 0.19E-07
Van der Waals = 0.128508468685D+02 0.1285085E+02 0.58E-06 0.45E-07
Total Energy = 11.809 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[COKROJ,27,27,S,k] FF=mmff 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)= 0.463187324421D+02 0.4631874E+02 0.46E-05 0.99E-07
Stretch = 0.242572280342D+01 0.2425723E+01 0.34E-07 0.14E-07
Bend = 0.133107896619D+02 0.1331079E+02 0.14E-05 0.10E-06
Proper Torsion = 0.371245005319D+01 0.3712452E+01 0.19E-05 0.51E-06
Out-of-Plane = 0.800832213477D+00 0.8008322E+00 0.15E-08 0.19E-08
Stretch-bend = -0.750700728081D-01 -0.7506926E-01 0.82E-06 0.11E-04
Electrostatic = 0.639288748516D+01 0.6392888E+01 0.37E-06 0.58E-07
Van der Waals = 0.197511202978D+02 0.1975112E+02 0.68E-06 0.35E-07
Total Energy = 46.319 kcal/mol
Read 44 atoms. Structure name, if any, appears on next line:
[COLZUY,44,44,S,k] FF=mmff 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 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 40 2 4
Numbers of high, medium and low quality bend parameters = 70 6 14
Numbers of high, medium and low quality torsion parameters = 78 0 52
Interactions examined: 266 of 266 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.436799612896D+02 0.4367997E+02 0.85E-05 0.19E-06
Stretch = 0.345058214862D+01 0.3450583E+01 0.36E-06 0.10E-06
Bend = 0.317489995958D+02 0.3174901E+02 0.67E-05 0.21E-06
Proper Torsion = -0.168547528195D+02 -0.1685475E+02 0.12E-05 0.73E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.424359024145D+00 0.4243593E+00 0.27E-06 0.63E-06
Electrostatic = -0.900799873166D+01 -0.9007999E+01 0.27E-06 0.29E-07
Van der Waals = 0.339187720723D+02 0.3391877E+02 0.22E-05 0.66E-07
Total Energy = 43.680 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[COMDIR,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 2
Numbers of high, medium and low quality bend parameters = 43 0 5
Numbers of high, medium and low quality torsion parameters = 61 0 24
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)= 0.462922979987D+02 0.4629230E+02 0.45E-05 0.96E-07
Stretch = 0.338149217230D+01 0.3381493E+01 0.20E-06 0.60E-07
Bend = 0.342417326461D+02 0.3424173E+02 0.29E-05 0.85E-07
Proper Torsion = -0.616643428523D+00 -0.6166442E+00 0.72E-06 0.12E-05
Out-of-Plane = 0.445573264797D-01 0.4455733E-01 0.28E-08 0.63E-07
Stretch-bend = -0.917693533332D+00 -0.9176934E+00 0.97E-07 0.11E-06
Electrostatic = -0.107894256032D+02 -0.1078942E+02 0.71E-06 0.66E-07
Van der Waals = 0.209482784189D+02 0.2094828E+02 0.82E-08 0.39E-09
Total Energy = 46.292 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[COMKAQ,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 1 1
Numbers of high, medium and low quality bend parameters = 27 0 8
Numbers of high, medium and low quality torsion parameters = 41 0 15
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)= -0.761769954200D+01 -0.7617700E+01 0.81E-07 0.11E-07
Stretch = 0.665513943400D+00 0.6655139E+00 0.11E-07 0.16E-07
Bend = 0.685843665406D+01 0.6858435E+01 0.25E-05 0.36E-06
Proper Torsion = 0.726145683859D+01 0.7261457E+01 0.35E-06 0.48E-07
Out-of-Plane = 0.414414769725D-03 0.4144148E-03 0.27E-10 0.66E-07
Stretch-bend = -0.410246984482D+00 -0.4102461E+00 0.85E-06 0.21E-05
Electrostatic = -0.262786727811D+02 -0.2627867E+02 0.15E-05 0.58E-07
Van der Waals = 0.428539837280D+01 0.4285398E+01 0.11E-06 0.26E-07
Total Energy = -7.618 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[COMWOQ,18,18,S,k] FF=mmff 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 = 18 0 1
Numbers of high, medium and low quality bend parameters = 26 0 4
Numbers of high, medium and low quality torsion parameters = 15 0 29
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)= 0.310510036141D+02 0.3105100E+02 0.80E-06 0.26E-07
Stretch = 0.186589284125D+01 0.1865893E+01 0.19E-06 0.10E-06
Bend = 0.158325927751D+01 0.1583259E+01 0.17E-06 0.11E-06
Proper Torsion = 0.593822910178D-06 0.0000000E+00 0.59E-06 2.0
Out-of-Plane = 0.149175589066D-07 0.1491756E-07 0.19E-14 0.13E-06
Stretch-bend = -0.790332907259D+00 -0.7903324E+00 0.53E-06 0.67E-06
Electrostatic = 0.147838234815D+02 0.1478382E+02 0.47E-06 0.32E-07
Van der Waals = 0.136083603123D+02 0.1360836E+02 0.22E-07 0.16E-08
Total Energy = 31.051 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[COMWUW,27,27,S,k] FF=mmff 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 = 27 0 1
Numbers of high, medium and low quality bend parameters = 43 0 5
Numbers of high, medium and low quality torsion parameters = 31 0 33
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)= 0.237458263034D+02 0.2374582E+02 0.15E-05 0.63E-07
Stretch = 0.229064312657D+01 0.2290643E+01 0.89E-07 0.39E-07
Bend = 0.314791383950D+01 0.3147912E+01 0.18E-05 0.58E-06
Proper Torsion = 0.259343515893D-01 0.2593438E-01 0.30E-07 0.11E-05
Out-of-Plane = 0.423214762274D-02 0.4232147E-02 0.38E-09 0.90E-07
Stretch-bend = -0.457714219900D+00 -0.4577146E+00 0.34E-06 0.74E-06
Electrostatic = -0.164824381001D+01 -0.1648244E+01 0.25E-07 0.15E-07
Van der Waals = 0.203830608680D+02 0.2038306E+02 0.41E-06 0.20E-07
Total Energy = 23.746 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[CONBAI,36,36,S,k] FF=mmff 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)= -0.127164870281D+03 -0.1271649E+03 0.67E-05 0.53E-07
Stretch = 0.401726722349D+01 0.4017267E+01 0.37E-08 0.92E-09
Bend = 0.136712260408D+02 0.1367123E+02 0.43E-05 0.31E-06
Proper Torsion = -0.323327174058D+01 -0.3233272E+01 0.57E-06 0.18E-06
Out-of-Plane = -0.319835686067D+00 -0.3198357E+00 0.66E-08 0.21E-07
Stretch-bend = -0.249626650263D+01 -0.2496266E+01 0.38E-06 0.15E-06
Electrostatic = -0.169765103655D+03 -0.1697651E+03 0.13E-04 0.75E-07
Van der Waals = 0.309611140387D+02 0.3096111E+02 0.84E-06 0.27E-07
Total Energy = -127.165 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[CONFAM,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 1
Numbers of high, medium and low quality bend parameters = 10 0 3
Numbers of high, medium and low quality torsion parameters = 3 0 6
Interactions examined: 31 of 31 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.446838512878D+02 -0.4468385E+02 0.58E-05 0.13E-06
Stretch = 0.348096496238D+00 0.3480965E+00 0.36E-07 0.10E-06
Bend = 0.636137931514D+01 0.6361385E+01 0.51E-05 0.80E-06
Proper Torsion = 0.838073927708D+00 0.8380739E+00 0.78E-07 0.93E-07
Out-of-Plane = -0.146630809033D-07 -0.1466308E-07 0.51E-15 0.35E-07
Stretch-bend = -0.218059344318D+00 -0.2180594E+00 0.61E-07 0.28E-06
Electrostatic = -0.578388090069D+02 -0.5783881E+02 0.29E-05 0.49E-07
Van der Waals = 0.582546733893D+01 0.5825467E+01 0.23E-06 0.39E-07
Total Energy = -44.684 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[CONLIA,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 0
Numbers of high, medium and low quality bend parameters = 53 0 1
Numbers of high, medium and low quality torsion parameters = 68 0 13
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)= 0.402675846988D+02 0.4026759E+02 0.11E-05 0.26E-07
Stretch = 0.417164573824D+01 0.4171648E+01 0.18E-05 0.43E-06
Bend = 0.635120734161D+01 0.6351207E+01 0.85E-07 0.13E-07
Proper Torsion = 0.520803621426D+01 0.5208036E+01 0.21E-06 0.40E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.134866688438D+00 0.1348678E+00 0.11E-05 0.79E-05
Electrostatic = 0.434880622930D+01 0.4348806E+01 0.15E-06 0.35E-07
Van der Waals = 0.200530224870D+02 0.2005302E+02 0.10E-06 0.51E-08
Total Energy = 40.268 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CORDOC,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #12 is doubly bonded to atom S #1
-- O #13 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
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 4 0
Numbers of high, medium and low quality bend parameters = 26 10 3
Numbers of high, medium and low quality torsion parameters = 30 12 10
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.576957313758D+02 0.5769573E+02 0.69E-05 0.12E-06
Stretch = 0.199817824199D+01 0.1998178E+01 0.12E-06 0.59E-07
Bend = 0.484522744089D+01 0.4845228E+01 0.28E-06 0.57E-07
Proper Torsion = 0.603411485290D+01 0.6034114E+01 0.49E-06 0.82E-07
Out-of-Plane = 0.319457833265D-01 0.3194578E-01 0.32E-09 0.10E-07
Stretch-bend = 0.738676125895D+00 0.7386767E+00 0.54E-06 0.73E-06
Electrostatic = 0.227577750041D+02 0.2275777E+02 0.65E-06 0.29E-07
Van der Waals = 0.212898139267D+02 0.2128981E+02 0.18E-05 0.86E-07
Total Energy = 57.696 kcal/mol
Read 8 atoms. Structure name, if any, appears on next line:
[CORWUB10,8,8,S,k] FF=mmff 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)= -0.840180251888D+02 -0.8401802E+02 0.46E-05 0.54E-07
Stretch = 0.325724726153D+00 0.3257248E+00 0.52E-08 0.16E-07
Bend = 0.824518665983D+01 0.8245188E+01 0.15E-06 0.18E-07
Proper Torsion = 0.981000171841D+00 0.9810001E+00 0.46E-07 0.47E-07
Out-of-Plane = 0.148346544747D-06 0.1483465E-06 0.81E-15 0.55E-08
Stretch-bend = -0.686957335143D+00 -0.6869566E+00 0.69E-06 0.10E-05
Electrostatic = -0.100254981365D+03 -0.1002550E+03 0.63E-06 0.63E-08
Van der Waals = 0.737200180476D+01 0.7372002E+01 0.16E-06 0.21E-07
Total Energy = -84.018 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[COSFAR,18,18,S,k] FF=mmff 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)= 0.815994174563D-01 0.8159659E-01 0.28E-05 0.35E-04
Stretch = 0.144987596537D+01 0.1449876E+01 0.13E-06 0.92E-07
Bend = 0.817155426673D+01 0.8171551E+01 0.35E-05 0.43E-06
Proper Torsion = -0.150479170697D+01 -0.1504792E+01 0.15E-06 0.99E-07
Out-of-Plane = 0.679586358772D-07 0.6795864E-07 0.20E-14 0.29E-07
Stretch-bend = -0.355433388231D+00 -0.3554332E+00 0.19E-06 0.54E-06
Electrostatic = -0.238441298472D+02 -0.2384413E+02 0.28E-06 0.12E-07
Van der Waals = 0.161645240598D+02 0.1616452E+02 0.19E-07 0.12E-08
Total Energy = 0.082 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[COSSEI,16,16,S,k] FF=mmff 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)= -0.739531701607D+02 -0.7395316E+02 0.70E-05 0.95E-07
Stretch = 0.100930259274D+01 0.1009302E+01 0.96E-07 0.95E-07
Bend = 0.147440494141D+02 0.1474405E+02 0.61E-06 0.42E-07
Proper Torsion = -0.353894475122D+00 -0.3538943E+00 0.18E-06 0.51E-06
Out-of-Plane = -0.359229458050D+00 -0.3592295E+00 0.17E-07 0.48E-07
Stretch-bend = -0.563664820036D+00 -0.5636649E+00 0.34E-07 0.59E-07
Electrostatic = -0.994958143209D+02 -0.9949582E+02 0.29E-05 0.29E-07
Van der Waals = 0.110660809066D+02 0.1106608E+02 0.14E-06 0.13E-07
Total Energy = -73.953 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[COSWIQ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 1 2
Numbers of high, medium and low quality bend parameters = 29 0 7
Numbers of high, medium and low quality torsion parameters = 24 0 17
Interactions examined: 101 of 101 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.272587290665D+02 0.2725872E+02 0.87E-05 0.32E-06
Stretch = 0.140799762205D+01 0.1407998E+01 0.13E-06 0.95E-07
Bend = 0.931062147018D+01 0.9310616E+01 0.59E-05 0.64E-06
Proper Torsion = 0.139845613746D+02 0.1398456E+02 0.23E-05 0.17E-06
Out-of-Plane = 0.739825003450D-01 0.7398251E-01 0.66E-08 0.90E-07
Stretch-bend = 0.107596734793D+00 0.1075967E+00 0.62E-07 0.57E-06
Electrostatic = -0.198961253953D+02 -0.1989613E+02 0.40E-06 0.20E-07
Van der Waals = 0.222700947599D+02 0.2227010E+02 0.84E-06 0.38E-07
Total Energy = 27.259 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[COTMON,20,20,S,k] FF=mmff 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)= 0.234929962640D+02 0.2349300E+02 0.20E-05 0.83E-07
Stretch = 0.188611559064D+01 0.1886116E+01 0.80E-07 0.42E-07
Bend = 0.128473033556D+02 0.1284730E+02 0.35E-07 0.27E-08
Proper Torsion = 0.129100023499D+01 0.1291000E+01 0.23E-06 0.18E-06
Out-of-Plane = 0.356351484675D-07 0.3563514E-07 0.56E-14 0.16E-06
Stretch-bend = 0.231504610761D+00 0.2315035E+00 0.11E-05 0.49E-05
Electrostatic = -0.162371072811D+02 -0.1623711E+02 0.96E-06 0.59E-07
Van der Waals = 0.234741797176D+02 0.2347418E+02 0.14E-05 0.60E-07
Total Energy = 23.493 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[COTPEG,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 1
Numbers of high, medium and low quality bend parameters = 18 0 4
Numbers of high, medium and low quality torsion parameters = 20 0 7
Interactions examined: 63 of 63 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.439514862041D+02 0.4395148E+02 0.53E-05 0.12E-06
Stretch = 0.124254350225D+01 0.1242543E+01 0.43E-07 0.35E-07
Bend = 0.440453804549D+01 0.4404534E+01 0.42E-05 0.95E-06
Proper Torsion = -0.942565612342D+00 -0.9425658E+00 0.19E-06 0.20E-06
Out-of-Plane = 0.467782616734D-08 0.4677826E-08 0.48E-15 0.10E-06
Stretch-bend = 0.505457138975D+00 0.5054567E+00 0.45E-06 0.90E-06
Electrostatic = 0.321024700060D+02 0.3210247E+02 0.39E-06 0.12E-07
Van der Waals = 0.663904311900D+01 0.6639043E+01 0.21E-06 0.32E-07
Total Energy = 43.951 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[COTRIM,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 4
Numbers of high, medium and low quality bend parameters = 32 0 8
Numbers of high, medium and low quality torsion parameters = 28 0 28
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)= 0.463435572556D+02 0.4634356E+02 0.20E-05 0.43E-07
Stretch = 0.369827028691D+01 0.3698270E+01 0.20E-06 0.55E-07
Bend = 0.407566024672D+01 0.4075663E+01 0.24E-05 0.58E-06
Proper Torsion = 0.365033428384D+01 0.3650334E+01 0.64E-06 0.18E-06
Out-of-Plane = 0.181973468403D-01 0.1819735E-01 0.15E-08 0.82E-07
Stretch-bend = 0.186774817741D-01 0.1867806E-01 0.58E-06 0.31E-04
Electrostatic = -0.191748914245D+00 -0.1917489E+00 0.12E-07 0.63E-07
Van der Waals = 0.350741665237D+02 0.3507417E+02 0.26E-05 0.75E-07
Total Energy = 46.344 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[COVHUQ,17,17,S,k] FF=mmff 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 4
Numbers of high, medium and low quality bend parameters = 12 0 11
Numbers of high, medium and low quality torsion parameters = 0 0 16
Interactions examined: 55 of 55 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.348435776697D+02 -0.3484357E+02 0.31E-05 0.90E-07
Stretch = 0.123073206032D+00 0.1230732E+00 0.14E-07 0.12E-06
Bend = 0.125499140025D+01 0.1254992E+01 0.61E-06 0.48E-06
Proper Torsion = -0.169102454516D+02 -0.1691025E+02 0.44E-06 0.26E-07
Out-of-Plane = 0.179057464796D-02 0.1790575E-02 0.13E-10 0.70E-08
Stretch-bend = -0.249671776997D-01 -0.2496682E-01 0.36E-06 0.14E-04
Electrostatic = -0.233236948792D+02 -0.2332370E+02 0.65E-06 0.28E-07
Van der Waals = 0.403547465786D+01 0.4035475E+01 0.12E-06 0.30E-07
Total Energy = -34.844 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[COVMAB,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
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 = 48 0 8
Numbers of high, medium and low quality torsion parameters = 38 0 30
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)= 0.548867956051D+02 0.5488680E+02 0.44E-05 0.80E-07
Stretch = 0.159279551790D+01 0.1592795E+01 0.38E-06 0.24E-06
Bend = 0.793354934270D+01 0.7933550E+01 0.54E-06 0.68E-07
Proper Torsion = 0.342983544206D+01 0.3429836E+01 0.12E-06 0.34E-07
Out-of-Plane = 0.535168899903D-06 0.5351689E-06 0.48E-13 0.91E-07
Stretch-bend = 0.276030288146D+00 0.2760295E+00 0.82E-06 0.30E-05
Electrostatic = 0.233331813979D+02 0.2333318E+02 0.17E-07 0.72E-09
Van der Waals = 0.183214030812D+02 0.1832140E+02 0.42E-06 0.23E-07
Total Energy = 54.887 kcal/mol
Read 33 atoms. Structure name, if any, appears on next line:
[COVXIU,33,33,S,k] FF=mmff 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)= -0.136045233719D+03 -0.1360452E+03 0.67E-05 0.49E-07
Stretch = 0.299945840730D+01 0.2999459E+01 0.14E-06 0.48E-07
Bend = 0.595471966129D+01 0.5954721E+01 0.18E-05 0.30E-06
Proper Torsion = 0.831799250358D+01 0.8317992E+01 0.29E-06 0.35E-07
Out-of-Plane = 0.101523595569D+01 0.1015236E+01 0.18E-06 0.18E-06
Stretch-bend = -0.162483709751D+00 -0.1624839E+00 0.24E-06 0.15E-05
Electrostatic = -0.186790844084D+03 -0.1867908E+03 0.37E-05 0.20E-07
Van der Waals = 0.326206875473D+02 0.3262069E+02 0.20E-05 0.60E-07
Total Energy = -136.045 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[COWTIR,32,32,S,k] FF=mmff 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 = 28 4 0
Numbers of high, medium and low quality bend parameters = 45 8 3
Numbers of high, medium and low quality torsion parameters = 55 5 20
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)= -0.712273692021D+02 -0.7122737E+02 0.20E-05 0.28E-07
Stretch = 0.546781888978D+01 0.5467819E+01 0.15E-06 0.28E-07
Bend = 0.142275695798D+02 0.1422757E+02 0.19E-05 0.13E-06
Proper Torsion = -0.880916151775D+01 -0.8809164E+01 0.25E-05 0.29E-06
Out-of-Plane = 0.540343998592D-02 0.5403440E-02 0.59E-11 0.11E-08
Stretch-bend = -0.280421442081D+01 -0.2804214E+01 0.42E-06 0.15E-06
Electrostatic = -0.105015962585D+03 -0.1050160E+03 0.19E-05 0.18E-07
Van der Waals = 0.257011774121D+02 0.2570118E+02 0.18E-06 0.72E-08
Total Energy = -71.227 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[COXBAS,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #5 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 4 0
Numbers of high, medium and low quality bend parameters = 27 9 5
Numbers of high, medium and low quality torsion parameters = 10 15 14
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.538668839091D+01 -0.5386690E+01 0.13E-05 0.24E-06
Stretch = 0.196783223288D+00 0.1967832E+00 0.38E-07 0.19E-06
Bend = 0.137983078385D+02 0.1379831E+02 0.14E-05 0.10E-06
Proper Torsion = 0.322034829208D+01 0.3220348E+01 0.41E-06 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.924933460209D+00 -0.9249350E+00 0.15E-05 0.16E-05
Electrostatic = -0.274989366281D+02 -0.2749894E+02 0.93E-06 0.34E-07
Van der Waals = 0.582174234355D+01 0.5821743E+01 0.19E-06 0.33E-07
Total Energy = -5.387 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[COXZEU,15,15,S,k] FF=mmff 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)= -0.142026345354D+03 -0.1420263E+03 0.87E-05 0.61E-07
Stretch = 0.624191814048D+00 0.6241918E+00 0.53E-07 0.85E-07
Bend = 0.560351098915D+01 0.5603517E+01 0.56E-05 0.10E-05
Proper Torsion = 0.150657864087D+02 0.1506579E+02 0.10E-05 0.66E-07
Out-of-Plane = -0.209294480013D+01 -0.2092945E+01 0.60E-07 0.29E-07
Stretch-bend = 0.480697135835D-01 0.4806899E-01 0.73E-06 0.15E-04
Electrostatic = -0.165848360302D+03 -0.1658484E+03 0.21E-05 0.13E-07
Van der Waals = 0.457340082253D+01 0.4573401E+01 0.33E-06 0.71E-07
Total Energy = -142.026 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[COYMOS,26,26,S,k] FF=mmff 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)= 0.284238713255D+01 0.2842389E+01 0.17E-05 0.61E-06
Stretch = 0.284172723134D+01 0.2841727E+01 0.26E-06 0.93E-07
Bend = 0.763193060651D+01 0.7631931E+01 0.22E-06 0.29E-07
Proper Torsion = 0.174646517785D+02 0.1746465E+02 0.67E-06 0.38E-07
Out-of-Plane = -0.226718583012D+01 -0.2267186E+01 0.33E-06 0.15E-06
Stretch-bend = 0.169997476527D+00 0.1700001E+00 0.26E-05 0.15E-04
Electrostatic = -0.449546414470D+02 -0.4495464E+02 0.18E-05 0.40E-07
Van der Waals = 0.219559073168D+02 0.2195591E+02 0.50E-06 0.23E-07
Total Energy = 2.842 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[COYNAF,18,18,S,k] FF=mmff 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)= 0.785595154836D+02 0.7855952E+02 0.14E-05 0.18E-07
Stretch = 0.138551804551D+01 0.1385518E+01 0.29E-07 0.21E-07
Bend = 0.166046335463D+02 0.1660464E+02 0.17E-05 0.10E-06
Proper Torsion = 0.953805243223D-01 0.9538022E-01 0.30E-06 0.31E-05
Out-of-Plane = 0.493759202514D-01 0.4937593E-01 0.50E-08 0.10E-06
Stretch-bend = 0.194904250701D+00 0.1949052E+00 0.91E-06 0.47E-05
Electrostatic = 0.451877229765D+02 0.4518772E+02 0.17E-05 0.38E-07
Van der Waals = 0.150419802200D+02 0.1504198E+02 0.43E-06 0.29E-07
Total Energy = 78.560 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[COYVIV,27,27,S,k] FF=mmff 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)= -0.761741951633D+02 -0.7617419E+02 0.83E-06 0.11E-07
Stretch = 0.227912451646D+01 0.2279124E+01 0.49E-06 0.22E-06
Bend = 0.725326421849D+01 0.7253263E+01 0.17E-05 0.23E-06
Proper Torsion = -0.429006593413D-01 -0.4290087E-01 0.21E-06 0.49E-05
Out-of-Plane = -0.669877454304D+00 -0.6698775E+00 0.44E-07 0.66E-07
Stretch-bend = 0.231820001341D+00 0.2318191E+00 0.91E-06 0.39E-05
Electrostatic = -0.104580627115D+03 -0.1045806E+03 0.73E-05 0.70E-07
Van der Waals = 0.193550013295D+02 0.1935500E+02 0.18E-05 0.92E-07
Total Energy = -76.174 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CUBTUO,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 1
Numbers of high, medium and low quality bend parameters = 46 0 5
Numbers of high, medium and low quality torsion parameters = 38 0 30
Interactions examined: 149 of 149 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.629948866204D+02 0.6299489E+02 0.17E-05 0.27E-07
Stretch = 0.330985455301D+01 0.3309855E+01 0.19E-06 0.58E-07
Bend = 0.306399812654D+01 0.3064000E+01 0.22E-05 0.73E-06
Proper Torsion = 0.242577160612D+00 0.2425763E+00 0.84E-06 0.35E-05
Out-of-Plane = 0.374336668912D-01 0.3743368E-01 0.95E-08 0.25E-06
Stretch-bend = 0.250149329526D+00 0.2501497E+00 0.34E-06 0.14E-05
Electrostatic = 0.336572853650D+02 0.3365728E+02 0.16E-05 0.47E-07
Van der Waals = 0.224335884188D+02 0.2243359E+02 0.39E-06 0.17E-07
Total Energy = 62.995 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[CUCDAF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 2 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 = 25 0 4
Numbers of high, medium and low quality bend parameters = 37 0 16
Numbers of high, medium and low quality torsion parameters = 42 0 37
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)= 0.625853841001D+02 0.6258539E+02 0.41E-05 0.65E-07
Stretch = 0.444631651706D+01 0.4446317E+01 0.68E-06 0.15E-06
Bend = 0.414798956343D+01 0.4147992E+01 0.26E-05 0.62E-06
Proper Torsion = 0.823748758322D+01 0.8237487E+01 0.74E-06 0.90E-07
Out-of-Plane = 0.383220073679D-01 0.3832201E-01 0.18E-08 0.46E-07
Stretch-bend = 0.109481658168D+01 0.1094818E+01 0.18E-05 0.16E-05
Electrostatic = 0.152684119592D+02 0.1526841E+02 0.32E-06 0.21E-07
Van der Waals = 0.293520398882D+02 0.2935204E+02 0.55E-06 0.19E-07
Total Energy = 62.585 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CUCHOX,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 4
Numbers of high, medium and low quality bend parameters = 39 0 19
Numbers of high, medium and low quality torsion parameters = 23 0 67
Interactions examined: 178 of 178 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.125166862965D+02 0.1251669E+02 0.11E-05 0.88E-07
Stretch = 0.251898379744D+01 0.2518983E+01 0.43E-06 0.17E-06
Bend = 0.806896181237D+01 0.8068960E+01 0.16E-05 0.20E-06
Proper Torsion = 0.146341241461D+02 0.1463413E+02 0.35E-05 0.24E-06
Out-of-Plane = 0.563577322951D-01 0.5635773E-01 0.16E-08 0.29E-07
Stretch-bend = -0.109110626895D+01 -0.1091106E+01 0.93E-07 0.85E-07
Electrostatic = -0.234964522767D+02 -0.2349645E+02 0.55E-07 0.23E-08
Van der Waals = 0.118258173539D+02 0.1182582E+02 0.12E-05 0.10E-06
Total Energy = 12.517 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[CUCHUD,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 2 2
Numbers of high, medium and low quality bend parameters = 31 1 8
Numbers of high, medium and low quality torsion parameters = 23 0 29
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)= 0.107865791930D+03 0.1078658E+03 0.82E-05 0.76E-07
Stretch = 0.173574080667D+01 0.1735741E+01 0.15E-06 0.84E-07
Bend = 0.689547148817D+01 0.6895470E+01 0.18E-05 0.26E-06
Proper Torsion = 0.410647582420D+01 0.4106476E+01 0.48E-06 0.12E-06
Out-of-Plane = 0.149215554197D-01 0.1492156E-01 0.81E-09 0.54E-07
Stretch-bend = 0.862572289544D+00 0.8625713E+00 0.99E-06 0.11E-05
Electrostatic = 0.718675701648D+02 0.7186757E+02 0.12E-05 0.17E-07
Van der Waals = 0.223830398014D+02 0.2238304E+02 0.33E-06 0.15E-07
Total Energy = 107.866 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CUDJAM,23,23,S,k] FF=mmff 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)= 0.640319938267D+02 0.6403200E+02 0.39E-05 0.60E-07
Stretch = 0.120997159815D+01 0.1209972E+01 0.51E-07 0.42E-07
Bend = 0.492712777001D+01 0.4927132E+01 0.44E-05 0.88E-06
Proper Torsion = 0.198567929634D+02 0.1985679E+02 0.51E-06 0.26E-07
Out-of-Plane = -0.117920350146D+01 -0.1179204E+01 0.11E-06 0.94E-07
Stretch-bend = 0.536148460839D+00 0.5361490E+00 0.50E-06 0.94E-06
Electrostatic = 0.271028947770D+02 0.2710290E+02 0.95E-06 0.35E-07
Van der Waals = 0.115782617587D+02 0.1157826E+02 0.38E-06 0.33E-07
Total Energy = 64.032 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[CUDNEU,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 4 0
Numbers of high, medium and low quality bend parameters = 50 9 9
Numbers of high, medium and low quality torsion parameters = 56 0 43
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)= 0.465741167245D+02 0.4657411E+02 0.48E-05 0.10E-06
Stretch = 0.132707583586D+02 0.1327076E+02 0.26E-05 0.20E-06
Bend = 0.953064855054D+01 0.9530646E+01 0.22E-05 0.23E-06
Proper Torsion = 0.105804292666D+01 0.1058041E+01 0.17E-05 0.16E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.113450395479D+02 -0.1134504E+02 0.21E-05 0.18E-06
Electrostatic = 0.199802991326D+02 0.1998030E+02 0.14E-06 0.68E-08
Van der Waals = 0.140794073040D+02 0.1407941E+02 0.57E-06 0.40E-07
Total Energy = 46.574 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[CUDPAS,17,17,S,k] FF=mmff 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 2 2
Numbers of high, medium and low quality bend parameters = 17 1 6
Numbers of high, medium and low quality torsion parameters = 13 0 19
Interactions examined: 73 of 73 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.122636597605D+03 0.1226366E+03 0.86E-05 0.70E-07
Stretch = 0.140915448355D+01 0.1409155E+01 0.51E-07 0.36E-07
Bend = 0.116561860921D+02 0.1165618E+02 0.38E-05 0.33E-06
Proper Torsion = 0.139542311136D+02 0.1395423E+02 0.81E-06 0.58E-07
Out-of-Plane = 0.381340045541D+00 0.3813400E+00 0.19E-07 0.49E-07
Stretch-bend = 0.111022307817D+01 0.1110224E+01 0.10E-05 0.95E-06
Electrostatic = 0.710518354972D+02 0.7105183E+02 0.14E-05 0.20E-07
Van der Waals = 0.230736272950D+02 0.2307363E+02 0.17E-05 0.75E-07
Total Energy = 122.637 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[CUDPOG,25,25,S,k] FF=mmff 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)= 0.393627146918D+02 0.3936272E+02 0.20E-05 0.50E-07
Stretch = 0.293782768931D+01 0.2937828E+01 0.14E-06 0.46E-07
Bend = 0.155360724840D+02 0.1553607E+02 0.36E-05 0.23E-06
Proper Torsion = 0.994666652727D+01 0.9946668E+01 0.11E-05 0.12E-06
Out-of-Plane = 0.921560616904D-01 0.9215607E-01 0.58E-08 0.63E-07
Stretch-bend = 0.287670024539D+00 0.2876699E+00 0.13E-06 0.44E-06
Electrostatic = -0.163714412632D+02 -0.1637144E+02 0.38E-06 0.23E-07
Van der Waals = 0.269337631682D+02 0.2693376E+02 0.16E-05 0.58E-07
Total Energy = 39.363 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[CUDREY,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 3
Numbers of high, medium and low quality bend parameters = 6 0 10
Numbers of high, medium and low quality torsion parameters = 1 0 19
Interactions examined: 47 of 47 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.262919959840D+02 -0.2629199E+02 0.19E-05 0.72E-07
Stretch = 0.105521333783D+00 0.1055213E+00 0.50E-08 0.48E-07
Bend = 0.296440494930D+01 0.2964406E+01 0.11E-05 0.36E-06
Proper Torsion = 0.221609154263D-07 0.0000000E+00 0.22E-07 2.0
Out-of-Plane = 0.125562935736D-07 0.1255630E-07 0.20E-14 0.16E-06
Stretch-bend = -0.776274071559D-03 -0.7762756E-03 0.15E-08 0.19E-05
Electrostatic = -0.292018025857D+02 -0.2920180E+02 0.13E-05 0.44E-07
Van der Waals = -0.159343441973D+00 -0.1593434E+00 0.21E-07 0.13E-06
Total Energy = -26.292 kcal/mol
Read 37 atoms. Structure name, if any, appears on next line:
[CUFFAK,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 5 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 2 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 5 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
SUBRING 5 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 41 0 0
Numbers of high, medium and low quality bend parameters = 63 0 4
Numbers of high, medium and low quality torsion parameters = 83 0 24
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)= 0.483457925743D+02 0.4834579E+02 0.21E-05 0.44E-07
Stretch = 0.483570903915D+01 0.4835710E+01 0.53E-06 0.11E-06
Bend = 0.163827493535D+02 0.1638275E+02 0.20E-06 0.12E-07
Proper Torsion = 0.341573376024D+01 0.3415733E+01 0.66E-06 0.19E-06
Out-of-Plane = 0.239297484940D-01 0.2392975E-01 0.21E-08 0.86E-07
Stretch-bend = -0.730371037084D-01 -0.7303594E-01 0.12E-05 0.16E-04
Electrostatic = -0.280026708178D+02 -0.2800267E+02 0.53E-06 0.19E-07
Van der Waals = 0.517633785944D+02 0.5176338E+02 0.45E-06 0.87E-08
Total Energy = 48.346 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[CUGBEL,30,30,S,k] FF=mmff 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)= -0.631516177494D+01 -0.6315157E+01 0.44E-05 0.69E-06
Stretch = 0.223390020886D+01 0.2233900E+01 0.14E-06 0.62E-07
Bend = 0.528144284885D+01 0.5281446E+01 0.36E-05 0.68E-06
Proper Torsion = -0.692844685810D+01 -0.6928447E+01 0.88E-07 0.13E-07
Out-of-Plane = 0.107912781115D-01 0.1079128E-01 0.33E-09 0.31E-07
Stretch-bend = 0.261403994496D+00 0.2614048E+00 0.79E-06 0.30E-05
Electrostatic = -0.322346836165D+02 -0.3223468E+02 0.37E-06 0.12E-07
Van der Waals = 0.250604303693D+02 0.2506043E+02 0.16E-06 0.63E-08
Total Energy = -6.315 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CUGGOA,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 4 0
Numbers of high, medium and low quality bend parameters = 26 4 7
Numbers of high, medium and low quality torsion parameters = 26 0 22
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)= 0.903365786151D+02 0.9033658E+02 0.79E-05 0.87E-07
Stretch = 0.508516085701D+01 0.5085161E+01 0.12E-06 0.25E-07
Bend = 0.115632091728D+02 0.1156321E+02 0.15E-05 0.13E-06
Proper Torsion = 0.143244697442D+01 0.1432447E+01 0.10E-06 0.71E-07
Out-of-Plane = 0.891697482365D-01 0.8916975E-01 0.76E-08 0.85E-07
Stretch-bend = 0.187156599328D+01 0.1871567E+01 0.10E-05 0.54E-06
Electrostatic = 0.477433601184D+02 0.4774336E+02 0.15E-05 0.32E-07
Van der Waals = 0.225516657510D+02 0.2255167E+02 0.51E-06 0.23E-07
Total Energy = 90.337 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[CUGLOF,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 5 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 5 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 8 1
Numbers of high, medium and low quality bend parameters = 44 7 18
Numbers of high, medium and low quality torsion parameters = 64 0 80
Interactions examined: 245 of 245 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.252948701302D+02 0.2529487E+02 0.36E-05 0.14E-06
Stretch = 0.398816922947D+01 0.3988169E+01 0.51E-06 0.13E-06
Bend = 0.435077705218D+02 0.4350777E+02 0.16E-07 0.38E-09
Proper Torsion = 0.120980126799D+02 0.1209801E+02 0.36E-05 0.30E-06
Out-of-Plane = 0.553764410607D-01 0.5537644E-01 0.77E-09 0.14E-07
Stretch-bend = -0.208337369330D+01 -0.2083376E+01 0.18E-05 0.85E-06
Electrostatic = -0.548625807654D+02 -0.5486258E+02 0.14E-05 0.26E-07
Van der Waals = 0.225914957166D+02 0.2259150E+02 0.20E-06 0.90E-08
Total Energy = 25.295 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CUJYUB10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 5
Numbers of high, medium and low quality bend parameters = 20 0 16
Numbers of high, medium and low quality torsion parameters = 12 0 30
Interactions examined: 101 of 101 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.773427525829D+02 0.7734276E+02 0.56E-05 0.72E-07
Stretch = 0.245901464861D+01 0.2459015E+01 0.56E-08 0.23E-08
Bend = 0.613743168386D+01 0.6137437E+01 0.47E-05 0.77E-06
Proper Torsion = 0.802257903167D+01 0.8022580E+01 0.11E-05 0.14E-06
Out-of-Plane = 0.162186143642D-01 0.1621861E-01 0.53E-09 0.33E-07
Stretch-bend = 0.122850197703D+01 0.1228503E+01 0.77E-06 0.63E-06
Electrostatic = 0.328370166376D+02 0.3283702E+02 0.42E-06 0.13E-07
Van der Waals = 0.266419899898D+02 0.2664199E+02 0.12E-05 0.46E-07
Total Energy = 77.343 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[CULGEV10,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
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 = 15 4 4
Numbers of high, medium and low quality bend parameters = 19 9 12
Numbers of high, medium and low quality torsion parameters = 20 9 24
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)= 0.639876476539D+01 0.6398765E+01 0.16E-06 0.24E-07
Stretch = 0.182964224358D+01 0.1829642E+01 0.19E-06 0.10E-06
Bend = 0.273535479270D+01 0.2735358E+01 0.25E-05 0.91E-06
Proper Torsion = 0.385394687662D+01 0.3853946E+01 0.91E-06 0.24E-06
Out-of-Plane = 0.197476505693D-02 0.1974765E-02 0.78E-10 0.40E-07
Stretch-bend = -0.768859818492D+00 -0.7688615E+00 0.16E-05 0.21E-05
Electrostatic = -0.173399700633D+02 -0.1733997E+02 0.43E-06 0.25E-07
Van der Waals = 0.160866759693D+02 0.1608668E+02 0.22E-05 0.14E-06
Total Energy = 6.399 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[CULHIA10,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
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 = 81 0 0
Numbers of high, medium and low quality torsion parameters = 123 0 3
Interactions examined: 247 of 247 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.229600769912D+02 0.2296007E+02 0.35E-05 0.15E-06
Stretch = 0.364244113496D+01 0.3642441E+01 0.34E-06 0.93E-07
Bend = 0.616648066703D+01 0.6166479E+01 0.16E-05 0.25E-06
Proper Torsion = -0.255389886953D+02 -0.2553899E+02 0.58E-06 0.23E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.130785337877D+01 0.1307852E+01 0.99E-06 0.76E-06
Electrostatic = 0.974292947060D+01 0.9742929E+01 0.97E-06 0.99E-07
Van der Waals = 0.276393610351D+02 0.2763936E+02 0.61E-06 0.22E-07
Total Energy = 22.960 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CULVEK,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #4 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 3 1
Numbers of high, medium and low quality bend parameters = 48 5 3
Numbers of high, medium and low quality torsion parameters = 63 7 5
Interactions examined: 160 of 160 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.289712480326D+02 -0.2897125E+02 0.63E-05 0.22E-06
Stretch = 0.342413358278D+01 0.3424134E+01 0.44E-07 0.13E-07
Bend = 0.104037614909D+02 0.1040375E+02 0.73E-05 0.70E-06
Proper Torsion = 0.478193701148D+01 0.4781935E+01 0.18E-05 0.38E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.618442895234D+00 -0.6184422E+00 0.72E-06 0.12E-05
Electrostatic = -0.637771875730D+02 -0.6377719E+02 0.40E-05 0.63E-07
Van der Waals = 0.168145503505D+02 0.1681455E+02 0.49E-07 0.29E-08
Total Energy = -28.971 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CUNVAI,29,29,S,k] FF=mmff 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)= 0.124079563314D+03 0.1240796E+03 0.12E-04 0.94E-07
Stretch = 0.384113700224D+01 0.3841137E+01 0.70E-07 0.18E-07
Bend = 0.104604069654D+02 0.1046041E+02 0.26E-05 0.25E-06
Proper Torsion = 0.110395664024D+02 0.1103957E+02 0.13E-05 0.12E-06
Out-of-Plane = -0.257105185387D+00 -0.2571052E+00 0.16E-07 0.63E-07
Stretch-bend = 0.183927140977D+01 0.1839273E+01 0.12E-05 0.66E-06
Electrostatic = 0.595463214112D+02 0.5954632E+02 0.46E-06 0.77E-08
Van der Waals = 0.376099653079D+02 0.3760997E+02 0.28E-05 0.76E-07
Total Energy = 124.080 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CUNVEM,29,29,S,k] FF=mmff 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 = 24 2 3
Numbers of high, medium and low quality bend parameters = 40 2 12
Numbers of high, medium and low quality torsion parameters = 31 0 37
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)= 0.345285347662D+02 0.3452853E+02 0.46E-05 0.13E-06
Stretch = 0.310096323207D+01 0.3100963E+01 0.12E-06 0.38E-07
Bend = 0.593144880233D+01 0.5931448E+01 0.82E-06 0.14E-06
Proper Torsion = 0.101777288835D+02 0.1017773E+02 0.17E-05 0.16E-06
Out-of-Plane = 0.146330868823D-02 0.1463309E-02 0.93E-11 0.64E-08
Stretch-bend = -0.476396192523D+00 -0.4763979E+00 0.17E-05 0.35E-05
Electrostatic = -0.890227425593D+00 -0.8902274E+00 0.11E-07 0.13E-07
Van der Waals = 0.166835541578D+02 0.1668356E+02 0.46E-06 0.28E-07
Total Energy = 34.529 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[CURZIY,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 4 4
Numbers of high, medium and low quality bend parameters = 27 8 20
Numbers of high, medium and low quality torsion parameters = 28 6 59
Interactions examined: 174 of 174 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.394364763941D+02 0.3943648E+02 0.13E-05 0.32E-07
Stretch = 0.350217316243D+01 0.3502173E+01 0.23E-07 0.65E-08
Bend = 0.251253422209D+02 0.2512535E+02 0.30E-05 0.12E-06
Proper Torsion = -0.229476697597D+01 -0.2294767E+01 0.40E-06 0.18E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.198900022202D+01 -0.1989002E+01 0.15E-05 0.77E-06
Electrostatic = 0.234141759584D+01 0.2341418E+01 0.45E-07 0.19E-07
Van der Waals = 0.127513106129D+02 0.1275131E+02 0.26E-06 0.21E-07
Total Energy = 39.436 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[CUVFOO,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 0
Numbers of high, medium and low quality bend parameters = 38 0 1
Numbers of high, medium and low quality torsion parameters = 40 0 8
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)= -0.439262700715D+02 -0.4392628E+02 0.33E-05 0.75E-07
Stretch = 0.205558646100D+01 0.2055586E+01 0.12E-06 0.60E-07
Bend = 0.984164805236D+01 0.9841645E+01 0.28E-05 0.29E-06
Proper Torsion = -0.564385331603D+01 -0.5643853E+01 0.13E-06 0.23E-07
Out-of-Plane = 0.900476027412D-01 0.9004761E-01 0.49E-08 0.54E-07
Stretch-bend = -0.174209536225D+00 -0.1742097E+00 0.19E-06 0.11E-05
Electrostatic = -0.649868036582D+02 -0.6498680E+02 0.25E-05 0.39E-07
Van der Waals = 0.148913143229D+02 0.1489131E+02 0.18E-06 0.12E-07
Total Energy = -43.926 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[CUVGAB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #3 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 4 0
Numbers of high, medium and low quality bend parameters = 32 11 2
Numbers of high, medium and low quality torsion parameters = 37 17 18
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.788525132564D+02 0.7885252E+02 0.29E-05 0.37E-07
Stretch = 0.157978651036D+01 0.1579786E+01 0.90E-07 0.57E-07
Bend = 0.124973033025D+02 0.1249731E+02 0.54E-05 0.43E-06
Proper Torsion = 0.271668242430D+01 0.2716682E+01 0.47E-06 0.17E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.487992155887D+00 -0.4879934E+00 0.12E-05 0.25E-05
Electrostatic = 0.562382618813D+02 0.5623826E+02 0.30E-06 0.52E-08
Van der Waals = 0.630847129380D+01 0.6308471E+01 0.91E-07 0.14E-07
Total Energy = 78.853 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[CUVJOS,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 1
Numbers of high, medium and low quality bend parameters = 10 0 5
Numbers of high, medium and low quality torsion parameters = 6 0 9
Interactions examined: 39 of 39 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.971121685311D+02 0.9711217E+02 0.12E-05 0.12E-07
Stretch = 0.807280241618D+00 0.8072803E+00 0.82E-09 0.10E-08
Bend = 0.187584574899D+01 0.1875846E+01 0.78E-07 0.42E-07
Proper Torsion = 0.420116161896D-01 0.4201154E-01 0.80E-07 0.19E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.712590440880D+00 0.7125903E+00 0.10E-06 0.15E-06
Electrostatic = 0.921661803147D+02 0.9216618E+02 0.45E-05 0.49E-07
Van der Waals = 0.150826016873D+01 0.1508260E+01 0.38E-07 0.25E-07
Total Energy = 97.112 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[CUYRAP,28,28,S,k] FF=mmff 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 = 28 0 1
Numbers of high, medium and low quality bend parameters = 42 0 6
Numbers of high, medium and low quality torsion parameters = 22 0 34
Interactions examined: 133 of 133 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.434251485194D+02 0.4342514E+02 0.81E-05 0.19E-06
Stretch = 0.207526696732D+01 0.2075266E+01 0.61E-06 0.29E-06
Bend = 0.145349762347D+02 0.1453497E+02 0.79E-05 0.54E-06
Proper Torsion = 0.537752017265D+00 0.5377519E+00 0.10E-06 0.19E-06
Out-of-Plane = 0.121296075019D-08 0.1212961E-08 0.18E-16 0.15E-07
Stretch-bend = -0.546497088739D+00 -0.5464964E+00 0.70E-06 0.13E-05
Electrostatic = 0.432208108007D+00 0.4322081E+00 0.13E-07 0.30E-07
Van der Waals = 0.263914422797D+02 0.2639144E+02 0.97E-06 0.37E-07
Total Energy = 43.425 kcal/mol
Read 5 atoms. Structure name, if any, appears on next line:
[CYANAM01,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 0 3 1
Numbers of high, medium and low quality bend parameters = 0 1 3
Interactions examined: 8 of 8 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.364845845201D+02 -0.3648458E+02 0.35E-05 0.97E-07
Stretch = 0.668800716734D-01 0.6688008E-01 0.55E-08 0.81E-07
Bend = 0.167543322976D+00 0.1675446E+00 0.12E-05 0.73E-05
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.311513316129D-01 0.3115134E-01 0.41E-08 0.13E-06
Electrostatic = -0.367324776794D+02 -0.3673248E+02 0.14E-05 0.39E-07
Van der Waals = -0.176815670291D-01 -0.1768157E-01 0.31E-10 0.17E-08
Total Energy = -36.485 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[CYGUAN01,32,32,S,k] FF=mmff 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)= -0.254743925942D+03 -0.2547439E+03 0.11E-05 0.42E-08
Stretch = 0.292304262999D+01 0.2923043E+01 0.38E-06 0.13E-06
Bend = 0.996295856667D+01 0.9962957E+01 0.21E-05 0.21E-06
Proper Torsion = 0.269167897201D+02 0.2691679E+02 0.16E-05 0.60E-07
Out-of-Plane = -0.921466153285D+00 -0.9214664E+00 0.20E-06 0.21E-06
Stretch-bend = 0.813603740962D+00 0.8136028E+00 0.94E-06 0.12E-05
Electrostatic = -0.326160845059D+03 -0.3261609E+03 0.17E-04 0.53E-07
Van der Waals = 0.317219906129D+02 0.3172199E+02 0.19E-05 0.61E-07
Total Energy = -254.744 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[DABHAP,34,34,S,k] FF=mmff 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)= -0.612697536297D+02 -0.6126976E+02 0.27E-05 0.44E-07
Stretch = 0.216650246618D+01 0.2166502E+01 0.23E-06 0.11E-06
Bend = 0.167795431416D+02 0.1677955E+02 0.36E-05 0.21E-06
Proper Torsion = 0.625396461634D+01 0.6253962E+01 0.31E-05 0.49E-06
Out-of-Plane = 0.754372025549D+00 0.7543721E+00 0.94E-07 0.13E-06
Stretch-bend = 0.366693899580D+00 0.3666931E+00 0.79E-06 0.22E-05
Electrostatic = -0.122257022156D+03 -0.1222570E+03 0.31E-05 0.25E-07
Van der Waals = 0.346661923766D+02 0.3466619E+02 0.13E-05 0.37E-07
Total Energy = -61.270 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DABLIB,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 3 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 4 4
Numbers of high, medium and low quality bend parameters = 16 8 24
Numbers of high, medium and low quality torsion parameters = 0 0 84
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)= -0.786362397622D+00 -0.7863546E+00 0.78E-05 0.99E-05
Stretch = 0.923034752096D+00 0.9230348E+00 0.35E-07 0.38E-07
Bend = 0.779434076540D+01 0.7794348E+01 0.75E-05 0.96E-06
Proper Torsion = 0.145012889078D+02 0.1450129E+02 0.14E-05 0.10E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.709210442591D+00 -0.7092103E+00 0.11E-06 0.15E-06
Electrostatic = -0.289735501531D+02 -0.2897355E+02 0.13E-05 0.44E-07
Van der Waals = 0.567773377279D+01 0.5677734E+01 0.35E-06 0.62E-07
Total Energy = -0.786 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[DACSAB,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #4 from 4 atoms ---
-- O #2 is doubly bonded to atom P #4
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 2 2
Numbers of high, medium and low quality bend parameters = 48 2 8
Numbers of high, medium and low quality torsion parameters = 60 3 18
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)= -0.818736384852D+02 -0.8187364E+02 0.35E-05 0.43E-07
Stretch = 0.292745200807D+01 0.2927452E+01 0.16E-06 0.54E-07
Bend = 0.730171198249D+01 0.7301709E+01 0.28E-05 0.38E-06
Proper Torsion = -0.998784492532D+01 -0.9987845E+01 0.50E-06 0.50E-07
Out-of-Plane = 0.128117539320D-02 0.1281175E-02 0.20E-10 0.16E-07
Stretch-bend = -0.147661402512D+00 -0.1476619E+00 0.46E-06 0.31E-05
Electrostatic = -0.107062176906D+03 -0.1070622E+03 0.50E-05 0.46E-07
Van der Waals = 0.250935995825D+02 0.2509360E+02 0.26E-06 0.10E-07
Total Energy = -81.874 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[DACYIP,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- S #1 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 1 3
Numbers of high, medium and low quality bend parameters = 53 0 16
Numbers of high, medium and low quality torsion parameters = 35 0 64
Interactions examined: 203 of 203 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.701609082365D+01 0.7016093E+01 0.15E-05 0.21E-06
Stretch = 0.327780436228D+01 0.3277804E+01 0.12E-07 0.38E-08
Bend = 0.733045487021D+01 0.7330456E+01 0.91E-06 0.12E-06
Proper Torsion = 0.575946413987D+01 0.5759463E+01 0.83E-06 0.14E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.549133753737D+00 0.5491333E+00 0.45E-06 0.82E-06
Electrostatic = -0.270556596648D+02 -0.2705566E+02 0.58E-06 0.22E-07
Van der Waals = 0.171548933623D+02 0.1715489E+02 0.51E-06 0.30E-07
Total Energy = 7.016 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[DADDAN,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 0 0
Numbers of high, medium and low quality bend parameters = 65 0 0
Numbers of high, medium and low quality torsion parameters = 88 0 10
Interactions examined: 197 of 197 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.141197659893D+02 -0.1411976E+02 0.93E-05 0.66E-06
Stretch = 0.221981049560D+01 0.2219810E+01 0.98E-08 0.44E-08
Bend = 0.156725022778D+02 0.1567251E+02 0.79E-05 0.50E-06
Proper Torsion = -0.143151775187D+01 -0.1431518E+01 0.32E-07 0.22E-07
Out-of-Plane = 0.256028940843D+00 0.2560290E+00 0.94E-08 0.37E-07
Stretch-bend = -0.355609029099D+00 -0.3556100E+00 0.92E-06 0.26E-05
Electrostatic = -0.494532117460D+02 -0.4945321E+02 0.28E-05 0.57E-07
Van der Waals = 0.189722308235D+02 0.1897223E+02 0.88E-07 0.46E-08
Total Energy = -14.120 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[DADLAV,19,19,S,k] FF=mmff 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)= 0.318413817876D+02 0.3184138E+02 0.26E-05 0.82E-07
Stretch = 0.823213470946D+00 0.8232133E+00 0.13E-06 0.16E-06
Bend = 0.154759744746D+02 0.1547597E+02 0.33E-05 0.21E-06
Proper Torsion = 0.656355996094D+01 0.6563560E+01 0.52E-06 0.80E-07
Out-of-Plane = -0.104117951651D+01 -0.1041180E+01 0.26E-06 0.25E-06
Stretch-bend = -0.100887165836D+00 -0.1008872E+00 0.88E-08 0.87E-07
Electrostatic = 0.425838013218D+01 0.4258380E+01 0.20E-06 0.46E-07
Van der Waals = 0.586232043123D+01 0.5862320E+01 0.81E-08 0.14E-08
Total Energy = 31.841 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[DADLEZ,19,19,S,k] FF=mmff 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)= 0.392045154390D+02 0.3920451E+02 0.19E-05 0.48E-07
Stretch = 0.417729712426D+00 0.4177297E+00 0.66E-07 0.16E-06
Bend = 0.114991785179D+02 0.1149918E+02 0.59E-06 0.51E-07
Proper Torsion = 0.520264037644D+01 0.5202640E+01 0.32E-06 0.61E-07
Out-of-Plane = -0.103153677978D+01 -0.1031537E+01 0.81E-07 0.79E-07
Stretch-bend = 0.550681273680D-01 0.5506849E-01 0.36E-06 0.65E-05
Electrostatic = 0.171645203022D+02 0.1716452E+02 0.39E-07 0.22E-08
Van der Waals = 0.589691518236D+01 0.5896915E+01 0.22E-06 0.38E-07
Total Energy = 39.205 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DAFKIE,22,22,S,k] FF=mmff 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)= 0.186879344984D+02 0.1868793E+02 0.38E-06 0.20E-07
Stretch = 0.169342898789D+01 0.1693429E+01 0.11E-06 0.67E-07
Bend = 0.192355107986D+01 0.1923551E+01 0.12E-06 0.63E-07
Proper Torsion = 0.408064200403D+01 0.4080643E+01 0.70E-06 0.17E-06
Out-of-Plane = -0.144998127889D+01 -0.1449981E+01 0.53E-07 0.37E-07
Stretch-bend = 0.346653430388D-01 0.3466552E-01 0.17E-06 0.50E-05
Electrostatic = -0.763108514717D+01 -0.7631085E+01 0.23E-06 0.30E-07
Van der Waals = 0.200367135096D+02 0.2003671E+02 0.86E-06 0.43E-07
Total Energy = 18.688 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[DAFPUV,11,11,S,k] FF=mmff 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)= 0.319496765450D+02 0.3194967E+02 0.58E-05 0.18E-06
Stretch = 0.243268874275D+00 0.2432689E+00 0.18E-07 0.74E-07
Bend = 0.618960957079D+01 0.6189606E+01 0.34E-05 0.55E-06
Proper Torsion = 0.951618887678D+00 0.9516186E+00 0.28E-06 0.29E-06
Out-of-Plane = -0.236581945697D+00 -0.2365820E+00 0.92E-08 0.39E-07
Stretch-bend = 0.170190547080D+00 0.1701905E+00 0.64E-07 0.37E-06
Electrostatic = 0.203520640285D+02 0.2035206E+02 0.10E-06 0.51E-08
Van der Waals = 0.427950658240D+01 0.4279506E+01 0.38E-06 0.88E-07
Total Energy = 31.950 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DAGTUA,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #6 is doubly bonded to atom S #1
-- O #7 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #4 is doubly bonded to atom S #2
-- O #8 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 8 3
Numbers of high, medium and low quality bend parameters = 18 18 8
Numbers of high, medium and low quality torsion parameters = 0 18 26
Interactions examined: 113 of 113 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.659341346610D+02 0.6593414E+02 0.69E-05 0.10E-06
Stretch = 0.128865489392D+01 0.1288655E+01 0.30E-07 0.23E-07
Bend = 0.390171114564D+01 0.3901710E+01 0.16E-05 0.41E-06
Proper Torsion = 0.482045361614D+01 0.4820454E+01 0.45E-06 0.93E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.159293196714D+01 0.1592932E+01 0.22E-06 0.14E-06
Electrostatic = 0.452193980418D+02 0.4521940E+02 0.46E-06 0.10E-07
Van der Waals = 0.911098499637D+01 0.9110985E+01 0.19E-06 0.21E-07
Total Energy = 65.934 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[DAHBAP,23,23,S,k] FF=mmff 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)= 0.414284981042D+02 0.4142849E+02 0.46E-05 0.11E-06
Stretch = 0.121001398615D+01 0.1210014E+01 0.12E-06 0.99E-07
Bend = 0.852393671338D+01 0.8523932E+01 0.52E-05 0.61E-06
Proper Torsion = 0.706318371256D+01 0.7063184E+01 0.72E-07 0.10E-07
Out-of-Plane = -0.656760972199D-01 -0.6567610E-01 0.33E-08 0.51E-07
Stretch-bend = 0.736597425319D+00 0.7365978E+00 0.41E-06 0.56E-06
Electrostatic = 0.979707102930D+00 0.9797071E+00 0.41E-07 0.42E-07
Van der Waals = 0.229807352611D+02 0.2298074E+02 0.52E-06 0.23E-07
Total Energy = 41.428 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DAHNAB,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 8 0
Numbers of high, medium and low quality bend parameters = 18 22 8
Numbers of high, medium and low quality torsion parameters = 4 16 43
Interactions examined: 136 of 136 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.189668682440D+01 0.1896686E+01 0.11E-05 0.58E-06
Stretch = 0.238110019056D+01 0.2381100E+01 0.49E-06 0.21E-06
Bend = 0.286457280304D+01 0.2864573E+01 0.28E-06 0.97E-07
Proper Torsion = -0.175931213459D+01 -0.1759312E+01 0.10E-06 0.57E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.307646767008D+01 -0.3076468E+01 0.32E-06 0.10E-06
Electrostatic = 0.745139983390D+00 0.7451400E+00 0.27E-07 0.36E-07
Van der Waals = 0.741653652078D+00 0.7416537E+00 0.29E-07 0.39E-07
Total Energy = 1.897 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[DAJXER,31,31,S,k] FF=mmff 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)= -0.809704460702D+02 -0.8097044E+02 0.23E-05 0.29E-07
Stretch = 0.248965153176D+01 0.2489652E+01 0.39E-06 0.16E-06
Bend = 0.177096435500D+02 0.1770964E+02 0.77E-06 0.43E-07
Proper Torsion = 0.497540780221D+01 0.4975409E+01 0.75E-06 0.15E-06
Out-of-Plane = -0.522390772323D+00 -0.5223908E+00 0.70E-07 0.13E-06
Stretch-bend = -0.951227629980D+00 -0.9512269E+00 0.74E-06 0.78E-06
Electrostatic = -0.123075434327D+03 -0.1230754E+03 0.25E-05 0.20E-07
Van der Waals = 0.184039037755D+02 0.1840390E+02 0.19E-06 0.10E-07
Total Energy = -80.970 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[DAKBAS,34,34,S,k] FF=mmff 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)= 0.201494310425D+02 0.2014942E+02 0.15E-04 0.75E-06
Stretch = 0.641037963929D+01 0.6410379E+01 0.23E-06 0.36E-07
Bend = 0.218061007304D+02 0.2180609E+02 0.94E-05 0.43E-06
Proper Torsion = 0.590400453323D+01 0.5904006E+01 0.19E-05 0.33E-06
Out-of-Plane = 0.438299098680D-01 0.4382990E-01 0.69E-08 0.16E-06
Stretch-bend = -0.219244097974D+01 -0.2192443E+01 0.24E-05 0.11E-05
Electrostatic = -0.498523848533D+02 -0.4985239E+02 0.22E-05 0.44E-07
Van der Waals = 0.380299420628D+02 0.3802994E+02 0.50E-06 0.13E-07
Total Energy = 20.149 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DAKCEX,20,20,S,k] FF=mmff 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 1 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 2 3
Numbers of high, medium and low quality bend parameters = 21 0 12
Numbers of high, medium and low quality torsion parameters = 20 0 28
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.683066076258D+01 0.6830655E+01 0.61E-05 0.90E-06
Stretch = 0.240094466421D+01 0.2400944E+01 0.43E-06 0.18E-06
Bend = 0.529512404808D+01 0.5295119E+01 0.48E-05 0.90E-06
Proper Torsion = 0.445879654882D-06 0.0000000E+00 0.45E-06 2.0
Out-of-Plane = 0.846354545529D-07 0.8463545E-07 0.92E-14 0.11E-06
Stretch-bend = 0.615237352102D+00 0.6152368E+00 0.59E-06 0.96E-06
Electrostatic = -0.297459345526D+02 -0.2974594E+02 0.10E-05 0.34E-07
Van der Waals = 0.282652887203D+02 0.2826529E+02 0.59E-06 0.21E-07
Total Energy = 6.831 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[DAKDOI,36,36,S,k] FF=mmff 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)= 0.520702544195D+02 0.5207024E+02 0.11E-04 0.20E-06
Stretch = 0.550708370412D+01 0.5507083E+01 0.29E-06 0.52E-07
Bend = 0.131701113381D+02 0.1317011E+02 0.45E-05 0.34E-06
Proper Torsion = 0.977201460963D+01 0.9772011E+01 0.38E-05 0.39E-06
Out-of-Plane = -0.424959015021D+00 -0.4249590E+00 0.11E-07 0.26E-07
Stretch-bend = 0.615580778365D+00 0.6155813E+00 0.56E-06 0.90E-06
Electrostatic = -0.214991280279D+02 -0.2149913E+02 0.31E-06 0.15E-07
Van der Waals = 0.449295510322D+02 0.4492955E+02 0.86E-06 0.19E-07
Total Energy = 52.070 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DANCUQ,17,17,S,k] FF=mmff 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 = 14 0 4
Numbers of high, medium and low quality bend parameters = 24 0 10
Numbers of high, medium and low quality torsion parameters = 16 0 26
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)= -0.324500353496D+02 -0.3245003E+02 0.41E-05 0.13E-06
Stretch = 0.164100346896D+01 0.1641003E+01 0.21E-07 0.13E-07
Bend = 0.749190378934D+01 0.7491905E+01 0.14E-05 0.19E-06
Proper Torsion = -0.310026420536D-01 -0.3100238E-01 0.26E-06 0.85E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.919353427468D-01 0.9193584E-01 0.49E-06 0.54E-05
Electrostatic = -0.436835429365D+02 -0.4368354E+02 0.26E-05 0.59E-07
Van der Waals = 0.203966762799D+01 0.2039668E+01 0.26E-06 0.13E-06
Total Energy = -32.450 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[DAPSUO03,29,29,S,k] FF=mmff 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)= 0.657251034140D+02 0.6572510E+02 0.58E-05 0.88E-07
Stretch = 0.259415089225D+01 0.2594151E+01 0.11E-06 0.43E-07
Bend = 0.517474034246D+01 0.5174740E+01 0.28E-07 0.54E-08
Proper Torsion = 0.735107498248D+01 0.7351071E+01 0.36E-05 0.49E-06
Out-of-Plane = 0.152682537153D+01 0.1526826E+01 0.56E-07 0.37E-07
Stretch-bend = 0.335377526200D+00 0.3353778E+00 0.32E-06 0.94E-06
Electrostatic = 0.174775321423D+02 0.1747753E+02 0.71E-06 0.41E-07
Van der Waals = 0.312654021568D+02 0.3126540E+02 0.22E-05 0.71E-07
Total Energy = 65.725 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DARDEF,30,30,S,k] FF=mmff 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)= -0.169838791123D+02 -0.1698388E+02 0.38E-05 0.23E-06
Stretch = 0.180369845366D+01 0.1803698E+01 0.33E-07 0.18E-07
Bend = 0.980520430806D+01 0.9805210E+01 0.49E-05 0.49E-06
Proper Torsion = 0.851267738928D+01 0.8512675E+01 0.21E-05 0.25E-06
Out-of-Plane = -0.350438253166D+00 -0.3504383E+00 0.14E-07 0.39E-07
Stretch-bend = -0.117577318803D+01 -0.1175775E+01 0.15E-05 0.13E-05
Electrostatic = -0.462129945891D+02 -0.4621299E+02 0.97E-06 0.21E-07
Van der Waals = 0.106337467670D+02 0.1063375E+02 0.62E-06 0.58E-07
Total Energy = -16.984 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[DARPOB10,39,39,S,k] FF=mmff 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)= -0.561540576419D+02 -0.5615406E+02 0.11E-05 0.19E-07
Stretch = 0.246127309623D+01 0.2461273E+01 0.97E-07 0.39E-07
Bend = 0.777621000986D+01 0.7776210E+01 0.18E-06 0.23E-07
Proper Torsion = 0.226088481481D+02 0.2260885E+02 0.15E-05 0.66E-07
Out-of-Plane = -0.623592602798D+00 -0.6235926E+00 0.12E-07 0.20E-07
Stretch-bend = -0.170688346937D+01 -0.1706884E+01 0.32E-06 0.19E-06
Electrostatic = -0.102595922633D+03 -0.1025959E+03 0.17E-05 0.17E-07
Van der Waals = 0.159260098088D+02 0.1592601E+02 0.63E-06 0.40E-07
Total Energy = -56.154 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DARXID,26,26,S,k] FF=mmff 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)= 0.660869591767D+02 0.6608695E+02 0.70E-05 0.11E-06
Stretch = 0.365753945244D+01 0.3657539E+01 0.32E-06 0.88E-07
Bend = 0.152135831863D+02 0.1521358E+02 0.59E-05 0.39E-06
Proper Torsion = 0.142862093118D+02 0.1428621E+02 0.75E-06 0.52E-07
Out-of-Plane = -0.136214511012D+01 -0.1362145E+01 0.16E-06 0.12E-06
Stretch-bend = -0.187275097610D+00 -0.1872740E+00 0.11E-05 0.59E-05
Electrostatic = 0.861592053973D+01 0.8615920E+01 0.47E-06 0.55E-07
Van der Waals = 0.258631268941D+02 0.2586313E+02 0.20E-05 0.79E-07
Total Energy = 66.087 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DARZEB,24,24,S,k] FF=mmff 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)= -0.251090133508D+01 -0.2510906E+01 0.46E-05 0.19E-05
Stretch = 0.179093307387D+01 0.1790933E+01 0.18E-06 0.99E-07
Bend = 0.987145929712D+01 0.9871455E+01 0.41E-05 0.42E-06
Proper Torsion = 0.161187331816D+01 0.1611874E+01 0.70E-07 0.44E-07
Out-of-Plane = -0.804932007507D+00 -0.8049321E+00 0.11E-06 0.14E-06
Stretch-bend = 0.491207581407D+00 0.4912064E+00 0.11E-05 0.23E-05
Electrostatic = -0.413487586186D+02 -0.4134876E+02 0.79E-07 0.19E-08
Van der Waals = 0.258773160205D+02 0.2587732E+02 0.50E-06 0.19E-07
Total Energy = -2.511 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DAVWEC,30,30,S,k] FF=mmff 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 = 19 9 2
Numbers of high, medium and low quality bend parameters = 32 9 13
Numbers of high, medium and low quality torsion parameters = 33 0 49
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)= -0.446565015293D+02 -0.4465650E+02 0.24E-06 0.54E-08
Stretch = 0.957410817585D+01 0.9574109E+01 0.52E-07 0.54E-08
Bend = 0.832305832666D+01 0.8323058E+01 0.20E-06 0.24E-07
Proper Torsion = 0.170457369750D+01 0.1704574E+01 0.53E-06 0.31E-06
Out-of-Plane = 0.628689534552D+00 0.6286895E+00 0.67E-07 0.11E-06
Stretch-bend = 0.277071347853D+01 0.2770712E+01 0.13E-05 0.48E-06
Electrostatic = -0.119894807852D+03 -0.1198948E+03 0.19E-05 0.16E-07
Van der Waals = 0.522371631101D+02 0.5223716E+02 0.34E-05 0.65E-07
Total Energy = -44.657 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[DAVXED,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 12 0
Numbers of high, medium and low quality bend parameters = 40 13 10
Numbers of high, medium and low quality torsion parameters = 42 2 48
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)= -0.643518677770D+02 -0.6435187E+02 0.10E-06 0.16E-08
Stretch = 0.887428778508D+01 0.8874288E+01 0.18E-06 0.20E-07
Bend = 0.112403971684D+02 0.1124040E+02 0.12E-05 0.11E-06
Proper Torsion = 0.929693689579D+01 0.9296937E+01 0.93E-07 0.10E-07
Out-of-Plane = 0.647561095417D+00 0.6475611E+00 0.22E-07 0.34E-07
Stretch-bend = 0.290158121416D+01 0.2901579E+01 0.23E-05 0.80E-06
Electrostatic = -0.150880637849D+03 -0.1508806E+03 0.74E-05 0.49E-07
Van der Waals = 0.535680059127D+02 0.5356800E+02 0.13E-05 0.24E-07
Total Energy = -64.352 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DAWXII,21,21,S,k] FF=mmff 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)= 0.423321169566D+02 0.4233212E+02 0.18E-05 0.42E-07
Stretch = 0.180540853579D+01 0.1805408E+01 0.58E-07 0.32E-07
Bend = 0.584501486693D+01 0.5845013E+01 0.17E-05 0.30E-06
Proper Torsion = 0.220998976931D+01 0.2209990E+01 0.17E-07 0.76E-08
Out-of-Plane = -0.537691402244D-01 -0.5376915E-01 0.49E-08 0.92E-07
Stretch-bend = -0.102965062841D+01 -0.1029651E+01 0.30E-06 0.29E-06
Electrostatic = 0.253979887779D+02 0.2539799E+02 0.14E-05 0.56E-07
Van der Waals = 0.815713477531D+01 0.8157135E+01 0.72E-06 0.88E-07
Total Energy = 42.332 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DAWYUV,17,17,S,k] FF=mmff 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 1 0
Numbers of high, medium and low quality bend parameters = 26 1 1
Numbers of high, medium and low quality torsion parameters = 33 0 7
Interactions examined: 86 of 86 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.209222403114D+02 0.2092224E+02 0.28E-05 0.13E-06
Stretch = 0.205204450296D+01 0.2052045E+01 0.11E-06 0.54E-07
Bend = 0.128862707323D+02 0.1288627E+02 0.36E-05 0.28E-06
Proper Torsion = 0.291000663156D+00 0.2910002E+00 0.48E-06 0.16E-05
Out-of-Plane = 0.185131204534D-06 0.1851312E-06 0.53E-14 0.28E-07
Stretch-bend = -0.359175451436D+00 -0.3591749E+00 0.57E-06 0.16E-05
Electrostatic = -0.171501166778D+02 -0.1715012E+02 0.71E-06 0.41E-07
Van der Waals = 0.232022163570D+02 0.2320222E+02 0.12E-05 0.50E-07
Total Energy = 20.922 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DAYWEF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #6 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- O #12 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 8 0
Numbers of high, medium and low quality bend parameters = 36 16 1
Numbers of high, medium and low quality torsion parameters = 36 20 10
Interactions examined: 147 of 147 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.244651957494D+03 -0.2446520E+03 0.48E-05 0.20E-07
Stretch = 0.236936187734D+01 0.2369362E+01 0.10E-09 0.42E-10
Bend = 0.120737534704D+02 0.1207375E+02 0.30E-05 0.25E-06
Proper Torsion = -0.494277106084D+01 -0.4942771E+01 0.37E-06 0.76E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.173935513148D+01 -0.1739355E+01 0.52E-06 0.30E-06
Electrostatic = -0.259606230215D+03 -0.2596062E+03 0.15E-05 0.57E-08
Van der Waals = 0.719328356572D+01 0.7193284E+01 0.78E-08 0.11E-08
Total Energy = -244.652 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DAZVEF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 4 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 6
Numbers of high, medium and low quality bend parameters = 39 0 24
Numbers of high, medium and low quality torsion parameters = 0 0 108
Interactions examined: 201 of 201 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.693745000915D+02 0.6937450E+02 0.36E-05 0.52E-07
Stretch = 0.349486698315D+01 0.3494867E+01 0.14E-06 0.39E-07
Bend = 0.379222630002D+01 0.3792229E+01 0.29E-05 0.76E-06
Proper Torsion = 0.207344965367D+02 0.2073450E+02 0.53E-06 0.26E-07
Out-of-Plane = 0.306711953355D-01 0.3067120E-01 0.26E-08 0.84E-07
Stretch-bend = -0.188072875108D+01 -0.1880730E+01 0.69E-06 0.36E-06
Electrostatic = 0.303131567229D+02 0.3031316E+02 0.59E-06 0.20E-07
Van der Waals = 0.128898111044D+02 0.1288981E+02 0.54E-06 0.42E-07
Total Energy = 69.374 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[DEBMOM01,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 0 0
Numbers of high, medium and low quality bend parameters = 13 0 0
Numbers of high, medium and low quality torsion parameters = 13 0 1
Interactions examined: 37 of 37 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.627811843183D+02 -0.6278119E+02 0.83E-06 0.13E-07
Stretch = 0.594753287120D+00 0.5947533E+00 0.22E-07 0.37E-07
Bend = 0.131720445207D+02 0.1317205E+02 0.12E-05 0.90E-07
Proper Torsion = 0.371000062835D+00 0.3710000E+00 0.41E-07 0.11E-06
Out-of-Plane = 0.145571482827D-06 0.1455715E-06 0.80E-14 0.55E-07
Stretch-bend = -0.113270433473D+00 -0.1132696E+00 0.80E-06 0.71E-05
Electrostatic = -0.919975911986D+02 -0.9199760E+02 0.21E-05 0.23E-07
Van der Waals = 0.151918792976D+02 0.1519188E+02 0.25E-07 0.17E-08
Total Energy = -62.781 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DECJAW,21,21,S,k] FF=mmff 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
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 = 25 0 14
Numbers of high, medium and low quality torsion parameters = 19 0 41
Interactions examined: 121 of 121 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.545573785066D+01 0.5455737E+01 0.74E-06 0.14E-06
Stretch = 0.413000779023D+01 0.4130007E+01 0.52E-06 0.13E-06
Bend = 0.116354232215D+02 0.1163542E+02 0.51E-06 0.44E-07
Proper Torsion = 0.737573499615D+00 0.7375727E+00 0.83E-06 0.11E-05
Out-of-Plane = 0.421847501920D+00 0.4218476E+00 0.20E-07 0.48E-07
Stretch-bend = -0.159365297660D+01 -0.1593653E+01 0.25E-06 0.16E-06
Electrostatic = -0.236750985882D+02 -0.2367510E+02 0.21E-05 0.88E-07
Van der Waals = 0.137996374022D+02 0.1379964E+02 0.56E-06 0.41E-07
Total Energy = 5.456 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DECKUR,30,30,S,k] FF=mmff 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)= -0.595823595973D+02 -0.5958235E+02 0.12E-04 0.20E-06
Stretch = 0.188338136063D+01 0.1883381E+01 0.13E-06 0.67E-07
Bend = 0.655640174762D+01 0.6556408E+01 0.62E-05 0.94E-06
Proper Torsion = -0.196327454354D+01 -0.1963274E+01 0.18E-06 0.94E-07
Out-of-Plane = -0.887289953274D+00 -0.8872901E+00 0.11E-06 0.12E-06
Stretch-bend = 0.416066816747D+00 0.4160678E+00 0.99E-06 0.24E-05
Electrostatic = -0.930913134414D+02 -0.9309131E+02 0.48E-05 0.52E-07
Van der Waals = 0.275036684159D+02 0.2750367E+02 0.58E-06 0.21E-07
Total Energy = -59.582 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DECRIM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 4
Numbers of high, medium and low quality bend parameters = 30 0 16
Numbers of high, medium and low quality torsion parameters = 8 0 50
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)= -0.369386482754D+02 -0.3693866E+02 0.38E-05 0.10E-06
Stretch = 0.149721430547D+01 0.1497215E+01 0.25E-06 0.17E-06
Bend = 0.576794575702D+01 0.5767941E+01 0.48E-05 0.83E-06
Proper Torsion = 0.952311798996D+00 0.9523115E+00 0.34E-06 0.36E-06
Out-of-Plane = 0.334254489390D-01 0.3342545E-01 0.14E-08 0.41E-07
Stretch-bend = -0.268258758915D+00 -0.2682591E+00 0.35E-06 0.13E-05
Electrostatic = -0.663412621845D+02 -0.6634126E+02 0.63E-06 0.95E-08
Van der Waals = 0.214199753576D+02 0.2141998E+02 0.77E-07 0.36E-08
Total Energy = -36.939 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DEDCIY,20,20,S,k] FF=mmff 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)= 0.427626274777D+02 0.4276263E+02 0.30E-05 0.70E-07
Stretch = 0.246743906808D+01 0.2467439E+01 0.11E-06 0.43E-07
Bend = 0.135617629060D+02 0.1356177E+02 0.47E-05 0.34E-06
Proper Torsion = 0.533138532481D+01 0.5331384E+01 0.16E-05 0.30E-06
Out-of-Plane = 0.328784971330D-02 0.3287850E-02 0.17E-11 0.51E-09
Stretch-bend = -0.765341115148D+00 -0.7653404E+00 0.67E-06 0.87E-06
Electrostatic = 0.600570187125D+01 0.6005702E+01 0.15E-06 0.25E-07
Van der Waals = 0.161583915730D+02 0.1615839E+02 0.38E-06 0.23E-07
Total Energy = 42.763 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DEDSIO,30,30,S,k] FF=mmff 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)= 0.132068573257D+01 0.1320680E+01 0.55E-05 0.41E-05
Stretch = 0.174133994189D+01 0.1741340E+01 0.99E-07 0.57E-07
Bend = 0.934566686074D+01 0.9345662E+01 0.57E-05 0.61E-06
Proper Torsion = 0.249850928446D+01 0.2498508E+01 0.83E-06 0.33E-06
Out-of-Plane = -0.983213817831D-01 -0.9832139E-01 0.11E-07 0.12E-06
Stretch-bend = -0.814322047469D-01 -0.8143137E-01 0.83E-06 0.10E-04
Electrostatic = -0.245816108822D+02 -0.2458161E+02 0.12E-05 0.47E-07
Van der Waals = 0.124965341142D+02 0.1249653E+02 0.23E-06 0.19E-07
Total Energy = 1.321 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DEFGIE,24,24,S,k] FF=mmff 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)= 0.304044257106D+02 0.3040443E+02 0.86E-06 0.28E-07
Stretch = 0.226246356632D+01 0.2262464E+01 0.33E-08 0.15E-08
Bend = 0.567583007301D+01 0.5675832E+01 0.17E-05 0.30E-06
Proper Torsion = 0.964248771740D+01 0.9642488E+01 0.19E-06 0.20E-07
Out-of-Plane = -0.888478133689D+00 -0.8884778E+00 0.33E-06 0.37E-06
Stretch-bend = 0.492153608424D+00 0.4921537E+00 0.96E-07 0.19E-06
Electrostatic = -0.123819233273D+02 -0.1238192E+02 0.35E-06 0.28E-07
Van der Waals = 0.256018922065D+02 0.2560189E+02 0.16E-05 0.64E-07
Total Energy = 30.404 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DEFLEF,30,30,S,k] FF=mmff 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)= -0.296276530879D+03 -0.2962765E+03 0.11E-04 0.37E-07
Stretch = 0.272012220924D+01 0.2720122E+01 0.13E-06 0.47E-07
Bend = 0.311453686208D+02 0.3114537E+02 0.38E-05 0.12E-06
Proper Torsion = 0.290575062997D+02 0.2905751E+02 0.16E-05 0.57E-07
Out-of-Plane = -0.493541574652D+01 -0.4935415E+01 0.48E-06 0.97E-07
Stretch-bend = -0.433237561997D+01 -0.4332372E+01 0.39E-05 0.90E-06
Electrostatic = -0.380640877585D+03 -0.3806409E+03 0.84E-05 0.22E-07
Van der Waals = 0.307091409426D+02 0.3070914E+02 0.17E-06 0.54E-08
Total Energy = -296.277 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DEFPUZ,18,18,S,k] FF=mmff 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)= -0.103206089937D+03 -0.1032061E+03 0.47E-05 0.46E-07
Stretch = 0.376400200999D+00 0.3764002E+00 0.15E-08 0.40E-08
Bend = 0.397508027524D+01 0.3975079E+01 0.12E-05 0.31E-06
Proper Torsion = 0.177984026101D+01 0.1779840E+01 0.21E-06 0.12E-06
Out-of-Plane = -0.219854574029D+00 -0.2198546E+00 0.19E-07 0.88E-07
Stretch-bend = -0.303008741437D+00 -0.3030095E+00 0.68E-06 0.22E-05
Electrostatic = -0.116529034011D+03 -0.1165290E+03 0.35E-05 0.30E-07
Van der Waals = 0.771448665194D+01 0.7714487E+01 0.53E-07 0.69E-08
Total Energy = -103.206 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DEFTUD,27,27,S,k] FF=mmff 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)= -0.192821777364D+02 -0.1928219E+02 0.88E-05 0.45E-06
Stretch = 0.301109510473D+01 0.3011095E+01 0.58E-07 0.19E-07
Bend = 0.177944570699D+02 0.1779445E+02 0.10E-04 0.57E-06
Proper Torsion = 0.140871150312D+01 0.1408712E+01 0.41E-06 0.29E-06
Out-of-Plane = -0.143320884337D+00 -0.1433209E+00 0.39E-08 0.28E-07
Stretch-bend = 0.730691618525D+00 0.7306922E+00 0.59E-06 0.81E-06
Electrostatic = -0.803196991472D+02 -0.8031969E+02 0.46E-05 0.58E-07
Van der Waals = 0.382358869989D+02 0.3823589E+02 0.14E-05 0.36E-07
Total Energy = -19.282 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[DEFVAL,31,31,S,k] FF=mmff 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)= 0.139291555787D+02 0.1392916E+02 0.72E-06 0.52E-07
Stretch = 0.337086589995D+01 0.3370866E+01 0.16E-06 0.48E-07
Bend = 0.950729277467D+01 0.9507293E+01 0.27E-07 0.29E-08
Proper Torsion = 0.162552486932D+02 0.1625525E+02 0.33E-06 0.20E-07
Out-of-Plane = -0.568426030760D+00 -0.5684261E+00 0.10E-06 0.18E-06
Stretch-bend = -0.101065254114D+00 -0.1010652E+00 0.88E-07 0.87E-06
Electrostatic = -0.417683491418D+02 -0.4176835E+02 0.45E-06 0.11E-07
Van der Waals = 0.272335886376D+02 0.2723359E+02 0.14E-05 0.50E-07
Total Energy = 13.929 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DEFYUI,18,18,S,k] FF=mmff 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)= 0.172311318464D+02 0.1723113E+02 0.32E-05 0.18E-06
Stretch = 0.118085091816D+01 0.1180851E+01 0.18E-06 0.16E-06
Bend = 0.116411860347D+02 0.1164118E+02 0.41E-05 0.35E-06
Proper Torsion = -0.222296363885D+01 -0.2222964E+01 0.65E-06 0.29E-06
Out-of-Plane = -0.793403353808D+00 -0.7934034E+00 0.33E-07 0.42E-07
Stretch-bend = -0.232951247870D+00 -0.2329503E+00 0.90E-06 0.39E-05
Electrostatic = -0.228377297341D+01 -0.2283773E+01 0.28E-07 0.12E-07
Van der Waals = 0.994218610753D+01 0.9942186E+01 0.71E-06 0.71E-07
Total Energy = 17.231 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[DEGLUW,14,14,S,k] FF=mmff 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 = 18 0 3
Numbers of high, medium and low quality torsion parameters = 10 0 10
Interactions examined: 54 of 54 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.579996345212D+02 -0.5799964E+02 0.31E-05 0.53E-07
Stretch = 0.439082870318D+00 0.4390829E+00 0.20E-07 0.47E-07
Bend = 0.160817852686D+01 0.1608176E+01 0.23E-05 0.14E-05
Proper Torsion = 0.361400884848D+00 0.3614008E+00 0.72E-07 0.20E-06
Out-of-Plane = 0.520257369738D-07 0.5202574E-07 0.32E-14 0.61E-07
Stretch-bend = 0.139433924833D+00 0.1394341E+00 0.16E-06 0.11E-05
Electrostatic = -0.680732725201D+02 -0.6807327E+02 0.18E-06 0.27E-08
Van der Waals = 0.752554174004D+01 0.7525542E+01 0.43E-06 0.58E-07
Total Energy = -58.000 kcal/mol
Read 37 atoms. Structure name, if any, appears on next line:
[DEGRIQ,37,37,S,k] FF=mmff 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)= -0.139217392474D+02 -0.1392175E+02 0.51E-05 0.37E-06
Stretch = 0.513201679750D+01 0.5132017E+01 0.34E-06 0.66E-07
Bend = 0.360156048902D+01 0.3601561E+01 0.58E-06 0.16E-06
Proper Torsion = 0.211098744933D+02 0.2110987E+02 0.55E-05 0.26E-06
Out-of-Plane = -0.162345840828D+01 -0.1623459E+01 0.96E-07 0.59E-07
Stretch-bend = 0.488944819852D-01 0.4889396E-01 0.52E-06 0.11E-04
Electrostatic = -0.977959933803D+02 -0.9779599E+02 0.34E-05 0.35E-07
Van der Waals = 0.556053662793D+02 0.5560537E+02 0.53E-06 0.95E-08
Total Energy = -13.922 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DEKRUG,18,18,S,k] FF=mmff 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)= -0.501481364148D+02 -0.5014813E+02 0.41E-05 0.82E-07
Stretch = 0.142365873758D+01 0.1423659E+01 0.23E-06 0.16E-06
Bend = 0.114505226567D+02 0.1145052E+02 0.23E-06 0.20E-07
Proper Torsion = 0.877481549689D+01 0.8774815E+01 0.89E-06 0.10E-06
Out-of-Plane = -0.390997441301D+00 -0.3909975E+00 0.28E-07 0.72E-07
Stretch-bend = -0.381448535768D+00 -0.3814481E+00 0.45E-06 0.12E-05
Electrostatic = -0.741954932391D+02 -0.7419550E+02 0.24E-05 0.32E-07
Van der Waals = 0.317080591019D+01 0.3170806E+01 0.21E-07 0.66E-08
Total Energy = -50.148 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[DEMBIG,23,23,S,k] FF=mmff 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)= 0.237965105225D+02 0.2379650E+02 0.75E-05 0.31E-06
Stretch = 0.134656807561D+01 0.1346568E+01 0.15E-06 0.11E-06
Bend = 0.126309125671D+02 0.1263091E+02 0.55E-05 0.44E-06
Proper Torsion = -0.196704728803D+01 -0.1967048E+01 0.28E-06 0.14E-06
Out-of-Plane = -0.206607659772D-01 -0.2066077E-01 0.51E-09 0.25E-07
Stretch-bend = 0.963144517796D+00 0.9631435E+00 0.10E-05 0.11E-05
Electrostatic = -0.687713731509D+01 -0.6877137E+01 0.13E-06 0.19E-07
Van der Waals = 0.177207307311D+02 0.1772073E+02 0.90E-06 0.51E-07
Total Energy = 23.797 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[DEPKEO,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 0
Numbers of high, medium and low quality bend parameters = 27 0 5
Numbers of high, medium and low quality torsion parameters = 12 0 32
Interactions examined: 97 of 97 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.961109269941D+02 0.9611092E+02 0.32E-05 0.34E-07
Stretch = 0.187312439285D+01 0.1873124E+01 0.87E-07 0.47E-07
Bend = 0.111383832462D+02 0.1113838E+02 0.41E-05 0.37E-06
Proper Torsion = 0.738938281449D-06 0.2086163E-06 0.53E-06 1.1
Out-of-Plane = 0.206651005342D-06 0.2066510E-06 0.39E-14 0.19E-07
Stretch-bend = 0.541473005376D+00 0.5414729E+00 0.94E-07 0.17E-06
Electrostatic = 0.531491116970D+02 0.5314911E+02 0.28E-05 0.53E-07
Van der Waals = 0.294088337071D+02 0.2940883E+02 0.31E-05 0.10E-06
Total Energy = 96.111 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[DERZUV,31,31,S,k] FF=mmff 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)= 0.727379772708D+02 0.7273796E+02 0.16E-04 0.23E-06
Stretch = 0.619404254404D+01 0.6194042E+01 0.34E-06 0.55E-07
Bend = 0.166605066095D+02 0.1666050E+02 0.89E-05 0.54E-06
Proper Torsion = 0.171773377386D+02 0.1717733E+02 0.39E-05 0.23E-06
Out-of-Plane = -0.594252770584D+00 -0.5942528E+00 0.54E-07 0.91E-07
Stretch-bend = -0.359741081698D+00 -0.3597406E+00 0.44E-06 0.12E-05
Electrostatic = 0.118543885189D+02 0.1185439E+02 0.28E-06 0.24E-07
Van der Waals = 0.218056957121D+02 0.2180570E+02 0.11E-05 0.52E-07
Total Energy = 72.738 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[DESWUT,19,19,S,k] FF=mmff 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)= 0.411006733935D+02 0.4110068E+02 0.41E-05 0.10E-06
Stretch = 0.115735476892D+01 0.1157355E+01 0.63E-07 0.54E-07
Bend = 0.445253902934D+01 0.4452542E+01 0.28E-05 0.63E-06
Proper Torsion = -0.173732795973D+01 -0.1737328E+01 0.15E-06 0.84E-07
Out-of-Plane = -0.302936135200D+00 -0.3029362E+00 0.31E-07 0.10E-06
Stretch-bend = -0.188510198296D-01 -0.1885174E-01 0.72E-06 0.38E-04
Electrostatic = 0.311404216723D+02 0.3114042E+02 0.27E-05 0.86E-07
Van der Waals = 0.640947303768D+01 0.6409473E+01 0.95E-07 0.15E-07
Total Energy = 41.101 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[DESYOP,9,9,S,k] FF=mmff 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)= 0.263667294491D+02 0.2636673E+02 0.29E-06 0.11E-07
Stretch = 0.268590914090D+00 0.2685909E+00 0.13E-07 0.49E-07
Bend = 0.661339710149D+00 0.6613389E+00 0.78E-06 0.12E-05
Proper Torsion = 0.197969416357D+01 0.1979694E+01 0.15E-06 0.78E-07
Out-of-Plane = -0.881164036786D+00 -0.8811641E+00 0.37E-07 0.42E-07
Stretch-bend = 0.239728807154D-01 0.2397275E-01 0.13E-06 0.54E-05
Electrostatic = 0.220491310928D+02 0.2204913E+02 0.16E-05 0.73E-07
Van der Waals = 0.226516472459D+01 0.2265165E+01 0.11E-06 0.49E-07
Total Energy = 26.367 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[DEWHOC,29,29,S,k] FF=mmff 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)= 0.878401478131D+02 0.8784014E+02 0.65E-05 0.74E-07
Stretch = 0.321801934168D+01 0.3218019E+01 0.33E-06 0.10E-06
Bend = 0.206616678928D+02 0.2066166E+02 0.29E-05 0.14E-06
Proper Torsion = 0.927223689952D+00 0.9272251E+00 0.14E-05 0.15E-05
Out-of-Plane = -0.124084813067D-01 -0.1240848E-01 0.33E-09 0.26E-07
Stretch-bend = 0.831023991617D+00 0.8310241E+00 0.59E-07 0.71E-07
Electrostatic = 0.287031190706D+02 0.2870312E+02 0.17E-05 0.59E-07
Van der Waals = 0.335115023078D+02 0.3351150E+02 0.10E-05 0.30E-07
Total Energy = 87.840 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[DEWJEU,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 8 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 6 2
Numbers of high, medium and low quality bend parameters = 30 18 18
Numbers of high, medium and low quality torsion parameters = 6 0 84
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)= 0.454931835602D+02 0.4549319E+02 0.34E-05 0.75E-07
Stretch = 0.659674751596D+01 0.6596748E+01 0.84E-06 0.13E-06
Bend = 0.772062296587D+01 0.7720625E+01 0.24E-05 0.32E-06
Proper Torsion = 0.137913384133D+01 0.1379133E+01 0.50E-06 0.36E-06
Out-of-Plane = 0.261842702078D-07 0.2618427E-07 0.54E-15 0.21E-07
Stretch-bend = -0.523002927558D+01 -0.5230030E+01 0.31E-06 0.59E-07
Electrostatic = 0.172336956086D+02 0.1723370E+02 0.15E-05 0.89E-07
Van der Waals = 0.177930128778D+02 0.1779301E+02 0.26E-06 0.15E-07
Total Energy = 45.493 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DEXCIS,27,27,S,k] FF=mmff 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)= -0.620872925306D+01 -0.6208733E+01 0.29E-05 0.46E-06
Stretch = 0.406713935628D+01 0.4067139E+01 0.68E-06 0.17E-06
Bend = 0.734945983111D+01 0.7349458E+01 0.16E-05 0.22E-06
Proper Torsion = 0.555331278773D+01 0.5553309E+01 0.33E-05 0.60E-06
Out-of-Plane = -0.275993699067D+01 -0.2759938E+01 0.77E-06 0.28E-06
Stretch-bend = -0.251099461956D+01 -0.2510992E+01 0.26E-05 0.10E-05
Electrostatic = -0.356307342280D+02 -0.3563073E+02 0.74E-06 0.21E-07
Van der Waals = 0.177230246100D+02 0.1772302E+02 0.24E-06 0.14E-07
Total Energy = -6.209 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DEXGIW,24,24,S,k] FF=mmff 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)= -0.601199712948D+02 -0.6011997E+02 0.29E-05 0.48E-07
Stretch = 0.919009374362D+00 0.9190093E+00 0.17E-06 0.18E-06
Bend = 0.535419705862D+01 0.5354195E+01 0.24E-05 0.45E-06
Proper Torsion = 0.123669666036D+01 0.1236695E+01 0.20E-05 0.16E-05
Out-of-Plane = 0.145178123818D+00 0.1451781E+00 0.29E-07 0.20E-06
Stretch-bend = -0.224108906474D-02 -0.2239646E-02 0.14E-05 0.64E-03
Electrostatic = -0.826074070794D+02 -0.8260741E+02 0.46E-06 0.56E-08
Van der Waals = 0.148345956565D+02 0.1483460E+02 0.93E-06 0.63E-07
Total Energy = -60.120 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DEZDUH,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
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 = 34 0 14
Numbers of high, medium and low quality torsion parameters = 33 0 57
Interactions examined: 160 of 160 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.506378555082D+02 0.5063785E+02 0.38E-05 0.75E-07
Stretch = 0.218455130049D+01 0.2184551E+01 0.61E-07 0.28E-07
Bend = 0.298225709634D+02 0.2982257E+02 0.21E-05 0.69E-07
Proper Torsion = 0.123940410972D+02 0.1239404E+02 0.19E-05 0.16E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.306454128895D+01 -0.3064538E+01 0.28E-05 0.92E-06
Electrostatic = 0.798138247312D+01 0.7981382E+01 0.10E-06 0.13E-07
Van der Waals = 0.131985096293D+01 0.1319851E+01 0.41E-07 0.31E-07
Total Energy = 50.638 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DEZNIF,28,28,S,k] FF=mmff 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
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 3 2
Numbers of high, medium and low quality bend parameters = 37 6 9
Numbers of high, medium and low quality torsion parameters = 50 6 21
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)= 0.855022237909D+02 0.8550221E+02 0.11E-04 0.13E-06
Stretch = 0.299569393172D+01 0.2995694E+01 0.97E-08 0.32E-08
Bend = 0.237097044289D+02 0.2370970E+02 0.67E-05 0.28E-06
Proper Torsion = -0.274632035491D+01 -0.2746321E+01 0.85E-06 0.31E-06
Out-of-Plane = 0.253525602392D-01 0.2535256E-01 0.16E-08 0.63E-07
Stretch-bend = -0.902762080956D+00 -0.9027617E+00 0.44E-06 0.49E-06
Electrostatic = 0.450385498830D+02 0.4503855E+02 0.14E-05 0.32E-07
Van der Waals = 0.173820054229D+02 0.1738201E+02 0.27E-06 0.15E-07
Total Energy = 85.502 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DEZXEL,18,18,S,k] FF=mmff 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 = 15 2 2
Numbers of high, medium and low quality bend parameters = 20 2 9
Numbers of high, medium and low quality torsion parameters = 16 0 27
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)= 0.151371356918D+02 0.1513714E+02 0.17E-05 0.11E-06
Stretch = 0.183056517862D+01 0.1830565E+01 0.84E-07 0.46E-07
Bend = 0.209249924743D+02 0.2092500E+02 0.10E-05 0.50E-07
Proper Torsion = 0.169577709756D+01 0.1695777E+01 0.40E-06 0.23E-06
Out-of-Plane = 0.187052490302D-06 0.1870525E-06 0.23E-14 0.12E-07
Stretch-bend = -0.216602985284D-02 -0.2165512E-02 0.52E-06 0.24E-03
Electrostatic = -0.283633097856D+02 -0.2836331E+02 0.75E-07 0.26E-08
Van der Waals = 0.190512765697D+02 0.1905128E+02 0.13E-05 0.69E-07
Total Energy = 15.137 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DHOADS01,28,28,S,k] FF=mmff 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)= 0.374373462694D+02 0.3743734E+02 0.65E-05 0.17E-06
Stretch = 0.189687417461D+01 0.1896874E+01 0.34E-06 0.18E-06
Bend = 0.104924455486D+02 0.1049244E+02 0.25E-05 0.23E-06
Proper Torsion = 0.224112479349D+01 0.2241124E+01 0.11E-05 0.50E-06
Out-of-Plane = 0.420730008140D+00 0.4207300E+00 0.13E-07 0.32E-07
Stretch-bend = -0.251949358751D-01 -0.2519607E-01 0.11E-05 0.45E-04
Electrostatic = 0.479557390330D+01 0.4795574E+01 0.28E-06 0.59E-07
Van der Waals = 0.176157927772D+02 0.1761579E+02 0.15E-05 0.83E-07
Total Energy = 37.437 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[DICKIJ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
SUBRING 3 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 = 34 0 1
Numbers of high, medium and low quality bend parameters = 51 0 7
Numbers of high, medium and low quality torsion parameters = 32 0 56
Interactions examined: 181 of 181 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.690157096410D+02 0.6901571E+02 0.72E-06 0.10E-07
Stretch = 0.631748562815D+01 0.6317486E+01 0.18E-06 0.29E-07
Bend = 0.100369905368D+02 0.1003699E+02 0.42E-05 0.42E-06
Proper Torsion = 0.405542657228D+00 0.4055420E+00 0.61E-06 0.15E-05
Out-of-Plane = 0.645424826039D-02 0.6454249E-02 0.65E-09 0.10E-06
Stretch-bend = -0.234677837790D+01 -0.2346777E+01 0.19E-05 0.81E-06
Electrostatic = 0.237843706983D+02 0.2378437E+02 0.28E-06 0.12E-07
Van der Waals = 0.308116442502D+02 0.3081165E+02 0.65E-06 0.21E-07
Total Energy = 69.016 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DICPUA,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 4
Numbers of high, medium and low quality bend parameters = 20 0 9
Numbers of high, medium and low quality torsion parameters = 20 0 21
Interactions examined: 89 of 89 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.390085727610D+02 0.3900858E+02 0.27E-05 0.69E-07
Stretch = 0.153736273956D+01 0.1537363E+01 0.45E-07 0.29E-07
Bend = 0.282728292985D+01 0.2827285E+01 0.16E-05 0.58E-06
Proper Torsion = 0.192374459489D+01 0.1923745E+01 0.20E-06 0.11E-06
Out-of-Plane = 0.381335167774D-02 0.3813352E-02 0.60E-10 0.16E-07
Stretch-bend = 0.199906236341D+00 0.1999067E+00 0.41E-06 0.21E-05
Electrostatic = 0.157096823658D+02 0.1570968E+02 0.85E-06 0.54E-07
Van der Waals = 0.168067805429D+02 0.1680678E+02 0.68E-06 0.41E-07
Total Energy = 39.009 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DICRAI,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 4
Numbers of high, medium and low quality bend parameters = 19 0 10
Numbers of high, medium and low quality torsion parameters = 20 0 21
Interactions examined: 89 of 89 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.228705987677D+02 0.2287060E+02 0.93E-06 0.41E-07
Stretch = 0.204668817920D+01 0.2046688E+01 0.14E-06 0.68E-07
Bend = 0.259770365199D+01 0.2597705E+01 0.10E-05 0.38E-06
Proper Torsion = 0.280973809672D-06 0.0000000E+00 0.28E-06 2.0
Out-of-Plane = 0.564812321519D-07 0.5648124E-07 0.53E-14 0.94E-07
Stretch-bend = -0.620817903752D-01 -0.6208283E-01 0.10E-05 0.17E-04
Electrostatic = 0.983643127134D+00 0.9836431E+00 0.13E-07 0.13E-07
Van der Waals = 0.173046452623D+02 0.1730465E+02 0.16E-05 0.94E-07
Total Energy = 22.871 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DICYIX,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 3 1
Numbers of high, medium and low quality bend parameters = 22 9 8
Numbers of high, medium and low quality torsion parameters = 6 0 39
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)= -0.145479366520D+01 -0.1454793E+01 0.21E-06 0.15E-06
Stretch = 0.189297985934D+01 0.1892980E+01 0.12E-06 0.62E-07
Bend = 0.189479067644D+01 0.1894791E+01 0.15E-06 0.77E-07
Proper Torsion = -0.155109041333D+00 -0.1551093E+00 0.30E-06 0.20E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.204061746744D+01 -0.2040617E+01 0.72E-06 0.35E-06
Electrostatic = -0.857997488057D+01 -0.8579975E+01 0.25E-06 0.29E-07
Van der Waals = 0.553313718836D+01 0.5533137E+01 0.13E-06 0.24E-07
Total Energy = -1.455 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DICYOD,26,26,S,k] FF=mmff 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)= 0.148681954695D+02 0.1486819E+02 0.18E-05 0.12E-06
Stretch = 0.229411028862D+01 0.2294110E+01 0.23E-06 0.10E-06
Bend = 0.787874318922D+01 0.7878742E+01 0.14E-05 0.18E-06
Proper Torsion = 0.283012786741D+01 0.2830128E+01 0.15E-06 0.53E-07
Out-of-Plane = 0.199938264228D+00 0.1999383E+00 0.18E-07 0.91E-07
Stretch-bend = 0.445498243076D+00 0.4454981E+00 0.13E-06 0.30E-06
Electrostatic = -0.192780447303D+02 -0.1927805E+02 0.98E-06 0.51E-07
Van der Waals = 0.204978223473D+02 0.2049782E+02 0.54E-06 0.26E-07
Total Energy = 14.868 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DIDYOE,24,24,S,k] FF=mmff 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 = 23 0 1
Numbers of high, medium and low quality bend parameters = 38 0 3
Numbers of high, medium and low quality torsion parameters = 46 0 10
Interactions examined: 121 of 121 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.600913961702D+02 0.6009139E+02 0.37E-05 0.61E-07
Stretch = 0.191835993443D+01 0.1918360E+01 0.60E-07 0.32E-07
Bend = 0.578199458373D+01 0.5781996E+01 0.12E-05 0.21E-06
Proper Torsion = 0.737773131289D+01 0.7377732E+01 0.49E-06 0.66E-07
Out-of-Plane = 0.106471246177D+00 0.1064712E+00 0.57E-08 0.53E-07
Stretch-bend = 0.395746188589D+00 0.3957465E+00 0.28E-06 0.71E-06
Electrostatic = 0.317574372370D+02 0.3175744E+02 0.14E-05 0.45E-07
Van der Waals = 0.127536556673D+02 0.1275366E+02 0.12E-05 0.93E-07
Total Energy = 60.091 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DIFSIU,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 5 4
Numbers of high, medium and low quality bend parameters = 28 2 15
Numbers of high, medium and low quality torsion parameters = 34 0 30
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)= 0.833514757967D+02 0.8335148E+02 0.28E-05 0.33E-07
Stretch = 0.413213201481D+01 0.4132132E+01 0.44E-06 0.11E-06
Bend = 0.689410564714D+01 0.6894110E+01 0.41E-05 0.59E-06
Proper Torsion = 0.151066548292D+02 0.1510665E+02 0.26E-05 0.17E-06
Out-of-Plane = 0.528349902676D-01 0.5283500E-01 0.11E-08 0.21E-07
Stretch-bend = 0.150843161584D+01 0.1508432E+01 0.30E-06 0.20E-06
Electrostatic = 0.172351758703D+02 0.1723518E+02 0.22E-06 0.13E-07
Van der Waals = 0.384221408291D+02 0.3842214E+02 0.12E-05 0.31E-07
Total Energy = 83.351 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[DIGCOL,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 4 3
Numbers of high, medium and low quality bend parameters = 0 2 10
Numbers of high, medium and low quality torsion parameters = 0 0 12
Interactions examined: 33 of 33 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.341703350714D+02 0.3417034E+02 0.26E-05 0.76E-07
Stretch = 0.221292370820D+01 0.2212924E+01 0.57E-07 0.26E-07
Bend = 0.830586691188D+01 0.8305867E+01 0.67E-06 0.81E-07
Proper Torsion = 0.330549720928D-08 0.0000000E+00 0.33E-08 2.0
Out-of-Plane = 0.110066603819D-08 0.1100666E-08 0.19E-15 0.17E-06
Stretch-bend = -0.605615889076D+00 -0.6056156E+00 0.33E-06 0.55E-06
Electrostatic = 0.153001490760D+02 0.1530015E+02 0.11E-06 0.73E-08
Van der Waals = 0.895701126004D+01 0.8957011E+01 0.37E-07 0.42E-08
Total Energy = 34.170 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DIGCUR,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 6
Numbers of high, medium and low quality bend parameters = 24 0 10
Numbers of high, medium and low quality torsion parameters = 9 0 20
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)= -0.176297375621D+02 -0.1762974E+02 0.22E-05 0.12E-06
Stretch = 0.391865711724D+00 0.3918657E+00 0.71E-07 0.18E-06
Bend = 0.232995959197D+01 0.2329960E+01 0.39E-07 0.17E-07
Proper Torsion = 0.108346073383D+02 0.1083461E+02 0.12E-05 0.11E-06
Out-of-Plane = 0.720084776292D-02 0.7200848E-02 0.38E-09 0.53E-07
Stretch-bend = 0.696516723309D-01 0.6965179E-01 0.12E-06 0.17E-05
Electrostatic = -0.363942556217D+02 -0.3639425E+02 0.28E-05 0.78E-07
Van der Waals = 0.513123289748D+01 0.5131233E+01 0.16E-06 0.31E-07
Total Energy = -17.630 kcal/mol
Read 40 atoms. Structure name, if any, appears on next line:
[DIGLEK,40,40,S,k] FF=mmff 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)= 0.877365285399D+02 0.8773653E+02 0.56E-05 0.64E-07
Stretch = 0.541301861035D+01 0.5413019E+01 0.38E-06 0.71E-07
Bend = 0.136093428926D+02 0.1360935E+02 0.25E-05 0.19E-06
Proper Torsion = 0.428701354907D+01 0.4287013E+01 0.50E-06 0.12E-06
Out-of-Plane = 0.871521369111D-01 0.8715214E-01 0.14E-08 0.17E-07
Stretch-bend = 0.250448192870D+00 0.2504491E+00 0.90E-06 0.36E-05
Electrostatic = 0.192296144717D+02 0.1922962E+02 0.21E-06 0.11E-07
Van der Waals = 0.448599386864D+02 0.4485994E+02 0.89E-06 0.20E-07
Total Energy = 87.737 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DIHTET,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 2
Numbers of high, medium and low quality bend parameters = 28 0 9
Numbers of high, medium and low quality torsion parameters = 18 0 30
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)= 0.987683029977D+01 0.9876833E+01 0.27E-05 0.27E-06
Stretch = 0.118344523807D+01 0.1183445E+01 0.23E-07 0.19E-07
Bend = 0.620765004026D+01 0.6207653E+01 0.25E-05 0.41E-06
Proper Torsion = -0.218814707123D+01 -0.2188147E+01 0.32E-08 0.15E-08
Out-of-Plane = 0.223049157994D-08 0.2230491E-08 0.23E-15 0.10E-06
Stretch-bend = 0.248540960424D+00 0.2485407E+00 0.28E-06 0.11E-05
Electrostatic = -0.963127635965D+01 -0.9631276E+01 0.23E-06 0.24E-07
Van der Waals = 0.140566174897D+02 0.1405662E+02 0.25E-06 0.18E-07
Total Energy = 9.877 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[DIKGAF,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #4 from 4 atoms ---
-- O #6 is doubly bonded to atom S #4
-- O #7 is doubly bonded to atom S #4
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 4 2
Numbers of high, medium and low quality bend parameters = 27 6 15
Numbers of high, medium and low quality torsion parameters = 14 4 49
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)= -0.149434467453D+02 -0.1494345E+02 0.42E-05 0.28E-06
Stretch = 0.323294798019D+01 0.3232948E+01 0.85E-07 0.26E-07
Bend = 0.960173601129D+01 0.9601731E+01 0.47E-05 0.49E-06
Proper Torsion = 0.133059525901D+02 0.1330595E+02 0.44E-06 0.33E-07
Out-of-Plane = 0.158937833739D+00 0.1589378E+00 0.70E-08 0.44E-07
Stretch-bend = 0.146152126772D+00 0.1461530E+00 0.88E-06 0.60E-05
Electrostatic = -0.529101695342D+02 -0.5291017E+02 0.18E-05 0.35E-07
Van der Waals = 0.115209962468D+02 0.1152100E+02 0.15E-06 0.13E-07
Total Energy = -14.943 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[DIKGEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #6 is doubly bonded to atom S #1
-- O #7 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 3 1
Numbers of high, medium and low quality bend parameters = 32 4 11
Numbers of high, medium and low quality torsion parameters = 34 2 25
Interactions examined: 133 of 133 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.420761541981D+01 -0.4207611E+01 0.43E-05 0.10E-05
Stretch = 0.190225892319D+01 0.1902259E+01 0.17E-06 0.89E-07
Bend = 0.117378804646D+02 0.1173788E+02 0.41E-05 0.35E-06
Proper Torsion = 0.371841753154D+01 0.3718417E+01 0.13E-06 0.34E-07
Out-of-Plane = 0.194762469547D-01 0.1947625E-01 0.10E-08 0.51E-07
Stretch-bend = 0.382329736453D+00 0.3823306E+00 0.83E-06 0.22E-05
Electrostatic = -0.367905840494D+02 -0.3679058E+02 0.51E-06 0.14E-07
Van der Waals = 0.148226057269D+02 0.1482261E+02 0.36E-06 0.24E-07
Total Energy = -4.208 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[DIKWID,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 41 0 0
Numbers of high, medium and low quality bend parameters = 80 0 3
Numbers of high, medium and low quality torsion parameters = 133 0 12
Interactions examined: 269 of 269 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.145344047016D+03 0.1453441E+03 0.71E-05 0.49E-07
Stretch = 0.795641688128D+01 0.7956417E+01 0.20E-06 0.25E-07
Bend = 0.107942581642D+02 0.1079426E+02 0.10E-05 0.93E-07
Proper Torsion = -0.219500218086D+02 -0.2195002E+02 0.65E-07 0.30E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.755882707320D-01 -0.7558743E-01 0.84E-06 0.11E-04
Electrostatic = 0.118832681010D+03 0.1188327E+03 0.13E-05 0.11E-07
Van der Waals = 0.297863010400D+02 0.2978630E+02 0.38E-06 0.13E-07
Total Energy = 145.344 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DIKYUR,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 has 2 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 = 27 0 9
Numbers of high, medium and low quality torsion parameters = 26 0 33
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.374546830061D+02 0.3745469E+02 0.60E-05 0.16E-06
Stretch = 0.296092489374D+01 0.2960925E+01 0.45E-06 0.15E-06
Bend = 0.116057881484D+02 0.1160579E+02 0.39E-05 0.34E-06
Proper Torsion = 0.215962795636D+01 0.2159629E+01 0.67E-06 0.31E-06
Out-of-Plane = 0.145820099266D-01 0.1458201E-01 0.87E-09 0.60E-07
Stretch-bend = -0.290069880113D+01 -0.2900699E+01 0.14E-06 0.48E-07
Electrostatic = 0.188768801674D+02 0.1887688E+02 0.14E-05 0.76E-07
Van der Waals = 0.473757863133D+01 0.4737579E+01 0.24E-06 0.51E-07
Total Energy = 37.455 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[DILCOQ,32,32,S,k] FF=mmff 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)= -0.528248071318D+02 -0.5282480E+02 0.47E-05 0.90E-07
Stretch = 0.192289768522D+01 0.1922897E+01 0.35E-06 0.18E-06
Bend = 0.484538587060D+01 0.4845387E+01 0.63E-06 0.13E-06
Proper Torsion = 0.219502860823D+01 0.2195029E+01 0.89E-06 0.40E-06
Out-of-Plane = -0.277554933316D+01 -0.2775549E+01 0.79E-07 0.28E-07
Stretch-bend = -0.135495537256D+00 -0.1354958E+00 0.30E-06 0.22E-05
Electrostatic = -0.744424102653D+02 -0.7444241E+02 0.46E-05 0.61E-07
Van der Waals = 0.155653358399D+02 0.1556534E+02 0.57E-06 0.36E-07
Total Energy = -52.825 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DIMYIH10,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #20 from 4 atoms ---
-- O #17 is doubly bonded to atom S #20
-- O #18 is doubly bonded to atom S #20
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 = 17 7 3
Numbers of high, medium and low quality bend parameters = 23 7 13
Numbers of high, medium and low quality torsion parameters = 22 8 30
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)= 0.612905621868D+02 0.6129057E+02 0.11E-04 0.18E-06
Stretch = 0.211288500637D+01 0.2112885E+01 0.80E-08 0.38E-08
Bend = 0.671514102419D+01 0.6715144E+01 0.27E-05 0.40E-06
Proper Torsion = -0.765859420693D+00 -0.7658598E+00 0.42E-06 0.55E-06
Out-of-Plane = 0.163929497821D+00 0.1639295E+00 0.56E-08 0.34E-07
Stretch-bend = 0.111835224119D+00 0.1118367E+00 0.15E-05 0.13E-04
Electrostatic = 0.286670780124D+02 0.2866708E+02 0.58E-08 0.20E-09
Van der Waals = 0.242855528426D+02 0.2428555E+02 0.14E-06 0.56E-08
Total Energy = 61.291 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[DIPDAH10,29,29,S,k] FF=mmff 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)= 0.720477409261D+01 0.7204772E+01 0.21E-05 0.29E-06
Stretch = 0.166704393243D+01 0.1667044E+01 0.11E-06 0.67E-07
Bend = 0.137135180125D+02 0.1371352E+02 0.11E-05 0.79E-07
Proper Torsion = 0.186314560636D+02 0.1863145E+02 0.73E-05 0.39E-06
Out-of-Plane = 0.227883231336D-02 0.2278832E-02 0.17E-09 0.76E-07
Stretch-bend = 0.363195311689D+00 0.3631949E+00 0.43E-06 0.12E-05
Electrostatic = -0.436336513917D+02 -0.4363365E+02 0.34E-06 0.78E-08
Van der Waals = 0.164609333318D+02 0.1646093E+02 0.16E-05 0.94E-07
Total Energy = 7.205 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DIPDIP10,21,21,S,k] FF=mmff 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 2
Numbers of high, medium and low quality bend parameters = 27 0 9
Numbers of high, medium and low quality torsion parameters = 15 0 33
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)= -0.356827094887D+02 -0.3568271E+02 0.46E-05 0.13E-06
Stretch = 0.127195344556D+01 0.1271953E+01 0.10E-06 0.80E-07
Bend = 0.381973819463D+01 0.3819740E+01 0.19E-05 0.49E-06
Proper Torsion = -0.143336324443D+01 -0.1433364E+01 0.79E-06 0.55E-06
Out-of-Plane = 0.909124332381D-01 0.9091243E-01 0.18E-08 0.19E-07
Stretch-bend = 0.301645293099D+00 0.3016452E+00 0.13E-06 0.44E-06
Electrostatic = -0.413746266068D+02 -0.4137463E+02 0.45E-06 0.11E-07
Van der Waals = 0.164103099595D+01 0.1641031E+01 0.88E-07 0.54E-07
Total Energy = -35.683 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[DIRMIA,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 5 1
Numbers of high, medium and low quality bend parameters = 3 10 3
Numbers of high, medium and low quality torsion parameters = 0 12 5
Interactions examined: 43 of 43 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.270519312491D+01 0.2705192E+01 0.18E-05 0.65E-06
Stretch = 0.222153065305D+00 0.2221531E+00 0.28E-07 0.12E-06
Bend = 0.191729067385D+01 0.1917289E+01 0.19E-05 0.99E-06
Proper Torsion = -0.582746149514D+00 -0.5827461E+00 0.12E-06 0.21E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.761572320810D-01 0.7615758E-01 0.35E-06 0.45E-05
Electrostatic = -0.645270765806D+00 -0.6452708E+00 0.98E-09 0.15E-08
Van der Waals = 0.171760906900D+01 0.1717609E+01 0.21E-07 0.12E-07
Total Energy = 2.705 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DISHES,27,27,S,k] FF=mmff 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 = 28 0 0
Numbers of high, medium and low quality bend parameters = 43 0 6
Numbers of high, medium and low quality torsion parameters = 41 0 26
Interactions examined: 144 of 144 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.138018731632D+02 0.1380187E+02 0.38E-05 0.27E-06
Stretch = 0.155371677356D+01 0.1553717E+01 0.23E-06 0.15E-06
Bend = 0.116954409708D+02 0.1169544E+02 0.45E-05 0.38E-06
Proper Torsion = -0.406101423969D+01 -0.4061014E+01 0.64E-07 0.16E-07
Out-of-Plane = 0.120352168616D-06 0.1203522E-06 0.50E-15 0.42E-08
Stretch-bend = 0.530747105395D+00 0.5307481E+00 0.96E-06 0.18E-05
Electrostatic = -0.207846972903D+02 -0.2078470E+02 0.71E-06 0.34E-07
Van der Waals = 0.248676797231D+02 0.2486768E+02 0.13E-06 0.51E-08
Total Energy = 13.802 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[DISJOE,15,15,S,k] FF=mmff 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 5 0
Numbers of high, medium and low quality bend parameters = 14 6 2
Numbers of high, medium and low quality torsion parameters = 12 2 8
Interactions examined: 58 of 58 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.766415313992D+02 0.7664153E+02 0.15E-05 0.20E-07
Stretch = 0.235426773443D+01 0.2354268E+01 0.14E-06 0.58E-07
Bend = 0.139493645054D+02 0.1394937E+02 0.40E-05 0.28E-06
Proper Torsion = 0.601628272910D+01 0.6016281E+01 0.16E-05 0.27E-06
Out-of-Plane = 0.640633202398D+00 0.6406332E+00 0.23E-07 0.36E-07
Stretch-bend = -0.652540577140D+00 -0.6525403E+00 0.37E-06 0.57E-06
Electrostatic = 0.397089882221D+02 0.3970899E+02 0.32E-07 0.82E-09
Van der Waals = 0.146245355829D+02 0.1462454E+02 0.98E-06 0.67E-07
Total Energy = 76.642 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[DITRAZ,14,14,S,k] FF=mmff 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 2
Numbers of high, medium and low quality bend parameters = 12 0 7
Numbers of high, medium and low quality torsion parameters = 3 0 14
Interactions examined: 49 of 49 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.252838809825D+02 0.2528388E+02 0.27E-05 0.11E-06
Stretch = 0.603581750078D+00 0.6035818E+00 0.36E-07 0.60E-07
Bend = 0.516767801220D+01 0.5167675E+01 0.30E-05 0.58E-06
Proper Torsion = 0.791133821807D+01 0.7911337E+01 0.84E-06 0.11E-06
Out-of-Plane = 0.152507640733D-01 0.1525076E-01 0.71E-09 0.47E-07
Stretch-bend = 0.367470713763D+00 0.3674708E+00 0.12E-06 0.32E-06
Electrostatic = 0.669334859469D+01 0.6693348E+01 0.19E-06 0.28E-07
Van der Waals = 0.452521292965D+01 0.4525212E+01 0.64E-06 0.14E-06
Total Energy = 25.284 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DITYAG10,27,27,S,k] FF=mmff 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 = 27 0 1
Numbers of high, medium and low quality bend parameters = 48 0 3
Numbers of high, medium and low quality torsion parameters = 70 0 9
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)= 0.465424328040D+02 0.4654243E+02 0.19E-05 0.41E-07
Stretch = 0.275191796142D+01 0.2751918E+01 0.60E-06 0.22E-06
Bend = 0.387520892476D+01 0.3875208E+01 0.79E-06 0.20E-06
Proper Torsion = 0.559570915990D+01 0.5595709E+01 0.79E-06 0.14E-06
Out-of-Plane = 0.885042210997D-04 0.8850422E-04 0.38E-11 0.43E-07
Stretch-bend = 0.168317152776D-01 0.1683170E-01 0.17E-07 0.10E-05
Electrostatic = 0.111147827415D+02 0.1111478E+02 0.41E-06 0.37E-07
Van der Waals = 0.231878937970D+02 0.2318789E+02 0.88E-06 0.38E-07
Total Energy = 46.542 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DIVJUN,20,20,S,k] FF=mmff 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 = 17 0 3
Numbers of high, medium and low quality bend parameters = 24 0 9
Numbers of high, medium and low quality torsion parameters = 20 0 21
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)= 0.865828348657D+02 0.8658284E+02 0.51E-05 0.59E-07
Stretch = 0.215764394259D+01 0.2157644E+01 0.15E-06 0.68E-07
Bend = 0.621056049044D+01 0.6210561E+01 0.79E-06 0.13E-06
Proper Torsion = -0.110506648453D+01 -0.1105067E+01 0.53E-07 0.48E-07
Out-of-Plane = 0.546254228186D-02 0.5462543E-02 0.36E-09 0.66E-07
Stretch-bend = 0.467545271608D+00 0.4675454E+00 0.59E-07 0.13E-06
Electrostatic = 0.659722732814D+02 0.6597227E+02 0.61E-05 0.93E-07
Van der Waals = 0.128744158219D+02 0.1287442E+02 0.42E-06 0.33E-07
Total Energy = 86.583 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[DIVTUX,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 3 IS A 4-MEMBERED RING
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 = 27 0 0
Numbers of high, medium and low quality bend parameters = 45 0 5
Numbers of high, medium and low quality torsion parameters = 65 0 18
Interactions examined: 160 of 160 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.238716534508D+02 0.2387166E+02 0.30E-05 0.12E-06
Stretch = 0.193956272926D+01 0.1939563E+01 0.19E-06 0.97E-07
Bend = 0.515691278269D+01 0.5156916E+01 0.24E-05 0.47E-06
Proper Torsion = 0.872364290135D+01 0.8723641E+01 0.15E-05 0.17E-06
Out-of-Plane = 0.305034682078D-01 0.3050347E-01 0.22E-08 0.74E-07
Stretch-bend = -0.507605592277D-01 -0.5076024E-01 0.32E-06 0.62E-05
Electrostatic = -0.152349264320D+02 -0.1523493E+02 0.21E-06 0.14E-07
Van der Waals = 0.233067185605D+02 0.2330672E+02 0.27E-06 0.11E-07
Total Energy = 23.872 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[DIVVEJ,14,14,S,k] FF=mmff 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)= -0.315344672671D+03 -0.3153447E+03 0.71E-05 0.23E-07
Stretch = 0.277581363815D+01 0.2775813E+01 0.30E-06 0.11E-06
Bend = 0.169464190002D+01 0.1694641E+01 0.91E-06 0.53E-06
Proper Torsion = 0.151599995834D+01 0.1516000E+01 0.74E-07 0.49E-07
Out-of-Plane = 0.616080004875D-08 0.6160801E-08 0.71E-15 0.12E-06
Stretch-bend = 0.246713307608D+00 0.2467145E+00 0.11E-05 0.46E-05
Electrostatic = -0.326379665656D+03 -0.3263797E+03 0.35E-05 0.11E-07
Van der Waals = 0.480182417444D+01 0.4801824E+01 0.82E-07 0.17E-07
Total Energy = -315.345 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[DIVWEK,34,34,S,k] FF=mmff 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
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 = 36 0 0
Numbers of high, medium and low quality bend parameters = 51 0 5
Numbers of high, medium and low quality torsion parameters = 62 0 20
Interactions examined: 174 of 174 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.472294079620D+02 0.4722940E+02 0.73E-05 0.16E-06
Stretch = 0.353663839588D+01 0.3536638E+01 0.37E-06 0.11E-06
Bend = 0.182785352580D+02 0.1827854E+02 0.58E-06 0.32E-07
Proper Torsion = 0.934500455942D+01 0.9345002E+01 0.33E-05 0.36E-06
Out-of-Plane = 0.276957637085D-01 0.2769577E-01 0.20E-08 0.73E-07
Stretch-bend = -0.244809184227D+00 -0.2448112E+00 0.20E-05 0.83E-05
Electrostatic = -0.185029207283D+02 -0.1850292E+02 0.58E-06 0.31E-07
Van der Waals = 0.347892638976D+02 0.3478926E+02 0.30E-05 0.87E-07
Total Energy = 47.229 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[DIWCOB,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 3
Numbers of high, medium and low quality bend parameters = 9 0 12
Numbers of high, medium and low quality torsion parameters = 6 0 18
Interactions examined: 60 of 60 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.179170934203D+03 0.1791709E+03 0.52E-05 0.29E-07
Stretch = 0.783955716787D+00 0.7839558E+00 0.36E-07 0.46E-07
Bend = 0.130192206908D+02 0.1301922E+02 0.61E-05 0.47E-06
Proper Torsion = 0.176068848415D+02 0.1760688E+02 0.84E-06 0.48E-07
Out-of-Plane = 0.708303944152D+00 0.7083040E+00 0.44E-07 0.62E-07
Stretch-bend = 0.157782843766D+01 0.1577828E+01 0.51E-06 0.32E-06
Electrostatic = 0.139722695448D+03 0.1397227E+03 0.87E-05 0.62E-07
Van der Waals = 0.575204512399D+01 0.5752045E+01 0.31E-07 0.53E-08
Total Energy = 179.171 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DIXJEZ,22,22,S,k] FF=mmff 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)= 0.254331568319D+02 0.2543316E+02 0.18E-05 0.70E-07
Stretch = 0.192913017576D+01 0.1929130E+01 0.22E-06 0.11E-06
Bend = 0.827575876529D+01 0.8275761E+01 0.19E-05 0.23E-06
Proper Torsion = 0.198125085346D+01 0.1981250E+01 0.45E-06 0.23E-06
Out-of-Plane = -0.267220120482D+00 -0.2672201E+00 0.11E-07 0.40E-07
Stretch-bend = -0.210993417660D+00 -0.2109943E+00 0.84E-06 0.40E-05
Electrostatic = -0.621740029089D+01 -0.6217401E+01 0.22E-06 0.35E-07
Van der Waals = 0.199426308665D+02 0.1994263E+02 0.99E-07 0.49E-08
Total Energy = 25.433 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DIYDIY,21,21,S,k] FF=mmff 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 = 21 0 0
Numbers of high, medium and low quality bend parameters = 31 0 1
Numbers of high, medium and low quality torsion parameters = 37 0 4
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)= 0.421862018854D+02 0.4218620E+02 0.11E-05 0.26E-07
Stretch = 0.185971578686D+01 0.1859716E+01 0.21E-06 0.11E-06
Bend = 0.977598930828D+01 0.9775990E+01 0.12E-05 0.12E-06
Proper Torsion = -0.104448015395D+01 -0.1044480E+01 0.51E-07 0.48E-07
Out-of-Plane = 0.361030861335D-08 0.3610309E-08 0.33E-15 0.91E-07
Stretch-bend = 0.314864628238D+00 0.3148643E+00 0.35E-06 0.11E-05
Electrostatic = 0.830906776413D+01 0.8309068E+01 0.38E-07 0.46E-08
Van der Waals = 0.229710445482D+02 0.2297104E+02 0.19E-05 0.83E-07
Total Energy = 42.186 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[DIYPOQ,34,34,S,k] FF=mmff 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)= -0.484359830756D+02 -0.4843599E+02 0.25E-05 0.51E-07
Stretch = 0.610863358148D+01 0.6108633E+01 0.10E-05 0.17E-06
Bend = 0.122487301269D+02 0.1224873E+02 0.42E-06 0.34E-07
Proper Torsion = 0.537501636036D+01 0.5375016E+01 0.62E-06 0.12E-06
Out-of-Plane = -0.183872463347D+00 -0.1838724E+00 0.17E-07 0.92E-07
Stretch-bend = 0.153776570644D+01 0.1537765E+01 0.12E-05 0.75E-06
Electrostatic = -0.973343336611D+02 -0.9733434E+02 0.17E-05 0.17E-07
Van der Waals = 0.238120772737D+02 0.2381208E+02 0.71E-06 0.30E-07
Total Energy = -48.436 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[DIYPUW,16,16,S,k] FF=mmff 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)= 0.222750051276D+02 0.2227501E+02 0.21E-06 0.96E-08
Stretch = 0.151757521718D+01 0.1517575E+01 0.72E-07 0.48E-07
Bend = 0.158081974163D+01 0.1580819E+01 0.85E-06 0.54E-06
Proper Torsion = 0.199628563688D+02 0.1996286E+02 0.18E-05 0.92E-07
Out-of-Plane = -0.805645076617D+01 -0.8056451E+01 0.78E-07 0.96E-08
Stretch-bend = -0.949429959985D+00 -0.9494300E+00 0.29E-07 0.30E-07
Electrostatic = 0.262017189102D+01 0.2620172E+01 0.11E-06 0.40E-07
Van der Waals = 0.559946263511D+01 0.5599463E+01 0.13E-06 0.22E-07
Total Energy = 22.275 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DIZPUX,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 0
Numbers of high, medium and low quality bend parameters = 56 0 1
Numbers of high, medium and low quality torsion parameters = 77 0 12
Interactions examined: 175 of 175 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.974055670860D+01 0.9740558E+01 0.96E-06 0.99E-07
Stretch = 0.200560623229D+01 0.2005606E+01 0.30E-06 0.15E-06
Bend = 0.981082746381D+01 0.9810829E+01 0.75E-06 0.76E-07
Proper Torsion = 0.234315719092D-01 0.2343109E-01 0.48E-06 0.20E-04
Out-of-Plane = 0.155397158287D-01 0.1553972E-01 0.11E-08 0.71E-07
Stretch-bend = 0.207678818281D-01 0.2076885E-01 0.97E-06 0.46E-04
Electrostatic = -0.191784703642D+02 -0.1917847E+02 0.25E-06 0.13E-07
Van der Waals = 0.170428542071D+02 0.1704285E+02 0.10E-06 0.60E-08
Total Energy = 9.741 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[DMEOXA01,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 0
Numbers of high, medium and low quality bend parameters = 20 0 0
Numbers of high, medium and low quality torsion parameters = 12 0 2
Interactions examined: 47 of 47 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.535477242025D+02 0.5354773E+02 0.15E-05 0.28E-07
Stretch = 0.112163727733D+01 0.1121637E+01 0.52E-07 0.47E-07
Bend = 0.547547812748D+01 0.5475478E+01 0.45E-07 0.82E-08
Proper Torsion = -0.443577401032D+00 -0.4435774E+00 0.78E-08 0.17E-07
Out-of-Plane = 0.469946035295D-08 0.4699460E-08 0.42E-15 0.90E-07
Stretch-bend = -0.209171601300D+00 -0.2091714E+00 0.23E-06 0.11E-05
Electrostatic = 0.395380358594D+02 0.3953804E+02 0.33E-05 0.84E-07
Van der Waals = 0.806532193599D+01 0.8065322E+01 0.14E-07 0.17E-08
Total Energy = 53.548 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[DOCCIH,16,16,S,k] FF=mmff 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 = 10 4 2
Numbers of high, medium and low quality bend parameters = 14 2 8
Numbers of high, medium and low quality torsion parameters = 16 0 16
Interactions examined: 72 of 72 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.991144210237D+02 0.9911442E+02 0.30E-05 0.30E-07
Stretch = 0.316131090958D+01 0.3161311E+01 0.16E-08 0.51E-09
Bend = 0.129197864535D+01 0.1291979E+01 0.48E-07 0.37E-07
Proper Torsion = 0.143999998189D+02 0.1440000E+02 0.20E-06 0.14E-07
Out-of-Plane = 0.214836728836D-06 0.2148367E-06 0.27E-14 0.12E-07
Stretch-bend = 0.109929325927D+00 0.1099282E+00 0.11E-05 0.99E-05
Electrostatic = 0.618834349561D+02 0.6188343E+02 0.45E-05 0.72E-07
Van der Waals = 0.182677671531D+02 0.1826777E+02 0.21E-05 0.12E-06
Total Energy = 99.114 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DOCFIK,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 2 8
Numbers of high, medium and low quality bend parameters = 10 0 19
Numbers of high, medium and low quality torsion parameters = 0 0 32
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)= 0.132946337025D+03 0.1329463E+03 0.17E-04 0.13E-06
Stretch = 0.166956066237D+01 0.1669561E+01 0.11E-06 0.66E-07
Bend = 0.103947551191D+02 0.1039474E+02 0.12E-04 0.12E-05
Proper Torsion = 0.883494742389D-07 0.0000000E+00 0.88E-07 2.0
Out-of-Plane = 0.696093495772D-07 0.6960935E-07 0.18E-15 0.26E-08
Stretch-bend = 0.433584305138D+00 0.4335848E+00 0.50E-06 0.12E-05
Electrostatic = 0.105833141405D+03 0.1058331E+03 0.37E-05 0.35E-07
Van der Waals = 0.146152953756D+02 0.1461530E+02 0.35E-07 0.24E-08
Total Energy = 132.946 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DOCWUN,26,26,S,k] FF=mmff 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)= 0.831410443338D+02 0.8314104E+02 0.73E-05 0.88E-07
Stretch = 0.238235841216D+01 0.2382359E+01 0.10E-06 0.42E-07
Bend = 0.782245632611D+01 0.7822455E+01 0.14E-05 0.18E-06
Proper Torsion = 0.126120931537D+02 0.1261209E+02 0.21E-05 0.17E-06
Out-of-Plane = 0.190102766449D+00 0.1901028E+00 0.45E-08 0.24E-07
Stretch-bend = 0.123718152132D+01 0.1237182E+01 0.38E-06 0.31E-06
Electrostatic = 0.325178288251D+02 0.3251783E+02 0.27E-05 0.84E-07
Van der Waals = 0.263790233289D+02 0.2637902E+02 0.73E-06 0.28E-07
Total Energy = 83.141 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[DODNOZ,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #3 is doubly bonded to atom S #2
-- O #4 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #7 from 4 atoms ---
-- O #8 is doubly bonded to atom S #7
-- O #9 is doubly bonded to atom S #7
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #12 from 4 atoms ---
-- O #13 is doubly bonded to atom S #12
-- O #14 is doubly bonded to atom S #12
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 12 0
Numbers of high, medium and low quality bend parameters = 27 24 6
Numbers of high, medium and low quality torsion parameters = 18 18 36
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.309763188589D+03 -0.3097632E+03 0.50E-05 0.16E-07
Stretch = 0.205313374962D+01 0.2053134E+01 0.24E-07 0.11E-07
Bend = 0.921710550854D+01 0.9217107E+01 0.13E-05 0.14E-06
Proper Torsion = -0.535833410275D+01 -0.5358335E+01 0.44E-06 0.82E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.746771457308D-01 -0.7467744E-01 0.30E-06 0.40E-05
Electrostatic = -0.328545406087D+03 -0.3285454E+03 0.41E-05 0.12E-07
Van der Waals = 0.129449894885D+02 0.1294499E+02 0.28E-06 0.22E-07
Total Energy = -309.763 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DODNUF,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #3 is doubly bonded to atom S #2
-- O #4 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #7 from 4 atoms ---
-- O #8 is doubly bonded to atom S #7
-- O #9 is doubly bonded to atom S #7
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 9 0
Numbers of high, medium and low quality bend parameters = 18 18 3
Numbers of high, medium and low quality torsion parameters = 12 18 18
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)= -0.196302867353D+03 -0.1963029E+03 0.11E-04 0.56E-07
Stretch = 0.359803974135D+01 0.3598040E+01 0.11E-06 0.32E-07
Bend = 0.509461160497D+01 0.5094608E+01 0.33E-05 0.65E-06
Proper Torsion = -0.826683691051D+01 -0.8266836E+01 0.74E-06 0.90E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.196362683811D+01 -0.1963625E+01 0.16E-05 0.84E-06
Electrostatic = -0.198327330358D+03 -0.1983273E+03 0.12E-05 0.60E-08
Van der Waals = 0.356227540746D+01 0.3562275E+01 0.24E-06 0.66E-07
Total Energy = -196.303 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DOJPAT,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 3 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 4 0
Numbers of high, medium and low quality bend parameters = 34 10 4
Numbers of high, medium and low quality torsion parameters = 36 12 40
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.231121992891D+02 0.2311220E+02 0.49E-06 0.21E-07
Stretch = 0.749496513310D+00 0.7494965E+00 0.53E-07 0.71E-07
Bend = 0.474022995705D+01 0.4740232E+01 0.20E-05 0.43E-06
Proper Torsion = 0.141317199678D+02 0.1413172E+02 0.13E-05 0.94E-07
Out-of-Plane = 0.278782757216D-03 0.2787827E-03 0.17E-10 0.63E-07
Stretch-bend = 0.387193861658D-01 0.3871946E-01 0.78E-07 0.20E-05
Electrostatic = -0.391178181242D+01 -0.3911782E+01 0.25E-07 0.63E-08
Van der Waals = 0.736353649447D+01 0.7363536E+01 0.14E-06 0.19E-07
Total Energy = 23.112 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DONFOB,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #6 is doubly bonded to atom S #1
-- O #7 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #9 is doubly bonded to atom S #2
-- O #10 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 6 2
Numbers of high, medium and low quality bend parameters = 36 6 8
Numbers of high, medium and low quality torsion parameters = 39 0 18
Interactions examined: 134 of 134 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.154024282421D+03 -0.1540243E+03 0.57E-05 0.37E-07
Stretch = 0.287725794209D+01 0.2877258E+01 0.36E-06 0.12E-06
Bend = 0.224384711002D+02 0.2243847E+02 0.22E-05 0.97E-07
Proper Torsion = 0.361170459195D+01 0.3611705E+01 0.23E-06 0.65E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.490890620944D+00 0.4908899E+00 0.74E-06 0.15E-05
Electrostatic = -0.204281100052D+03 -0.2042811E+03 0.18E-04 0.88E-07
Van der Waals = 0.208384933752D+02 0.2083849E+02 0.28E-07 0.13E-08
Total Energy = -154.024 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[DOSNOO,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #14 is doubly bonded to atom S #2
-- O #15 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 4 2
Numbers of high, medium and low quality bend parameters = 10 5 12
Numbers of high, medium and low quality torsion parameters = 6 3 29
Interactions examined: 80 of 80 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.156155602648D+03 -0.1561556E+03 0.88E-05 0.56E-07
Stretch = 0.891881877545D+00 0.8918818E+00 0.11E-06 0.13E-06
Bend = 0.454670245129D+01 0.4546705E+01 0.28E-05 0.61E-06
Proper Torsion = 0.127846353842D+02 0.1278464E+02 0.16E-06 0.12E-07
Out-of-Plane = -0.118605818900D+01 -0.1186058E+01 0.94E-07 0.79E-07
Stretch-bend = -0.368527557978D+00 -0.3685280E+00 0.39E-06 0.11E-05
Electrostatic = -0.176501988008D+03 -0.1765020E+03 0.44E-05 0.25E-07
Van der Waals = 0.367775139330D+01 0.3677751E+01 0.91E-07 0.25E-07
Total Energy = -156.156 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DOTNIJ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 3
Numbers of high, medium and low quality bend parameters = 19 0 8
Numbers of high, medium and low quality torsion parameters = 22 0 14
Interactions examined: 81 of 81 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.405421540858D+02 0.4054216E+02 0.21E-05 0.53E-07
Stretch = 0.278604814019D+01 0.2786048E+01 0.34E-07 0.12E-07
Bend = 0.389546329407D+01 0.3895464E+01 0.41E-06 0.11E-06
Proper Torsion = 0.160991907964D+02 0.1609919E+02 0.28E-05 0.17E-06
Out-of-Plane = 0.699142271078D-01 0.6991422E-01 0.53E-08 0.76E-07
Stretch-bend = 0.933556907465D+00 0.9335583E+00 0.14E-05 0.15E-05
Electrostatic = -0.107008906052D+02 -0.1070089E+02 0.64E-07 0.60E-08
Van der Waals = 0.274588713258D+02 0.2745887E+02 0.14E-05 0.51E-07
Total Energy = 40.542 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[DOTVEN,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #8 is doubly bonded to atom S #1
-- O #7 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 5 1
Numbers of high, medium and low quality bend parameters = 10 8 7
Numbers of high, medium and low quality torsion parameters = 4 10 17
Interactions examined: 71 of 71 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.218600367476D+03 -0.2186004E+03 0.10E-04 0.48E-07
Stretch = 0.178704223743D+01 0.1787042E+01 0.23E-07 0.13E-07
Bend = 0.515367397349D+01 0.5153673E+01 0.13E-05 0.25E-06
Proper Torsion = 0.108282016370D+02 0.1082820E+02 0.61E-06 0.56E-07
Out-of-Plane = -0.416460844089D+00 -0.4164609E+00 0.28E-07 0.66E-07
Stretch-bend = 0.472314614656D+00 0.4723137E+00 0.94E-06 0.20E-05
Electrostatic = -0.242829541616D+03 -0.2428295E+03 0.13E-04 0.53E-07
Van der Waals = 0.640440252064D+01 0.6404403E+01 0.26E-06 0.41E-07
Total Energy = -218.600 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[DOTWOY,29,29,S,k] FF=mmff 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 = 26 2 2
Numbers of high, medium and low quality bend parameters = 39 4 10
Numbers of high, medium and low quality torsion parameters = 34 0 42
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.276356173180D+01 -0.2763566E+01 0.40E-05 0.15E-05
Stretch = 0.352972210965D+01 0.3529722E+01 0.37E-06 0.11E-06
Bend = 0.108120099769D+02 0.1081201E+02 0.21E-05 0.19E-06
Proper Torsion = 0.548050822405D+01 0.5480509E+01 0.58E-06 0.11E-06
Out-of-Plane = 0.131721096604D-01 0.1317211E-01 0.98E-09 0.74E-07
Stretch-bend = -0.138170901932D+01 -0.1381711E+01 0.19E-05 0.14E-05
Electrostatic = -0.453680116700D+02 -0.4536801E+02 0.20E-06 0.43E-08
Van der Waals = 0.241507465373D+02 0.2415075E+02 0.11E-05 0.47E-07
Total Energy = -2.764 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DOWDEY,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 1 3
Numbers of high, medium and low quality bend parameters = 14 0 11
Numbers of high, medium and low quality torsion parameters = 4 0 21
Interactions examined: 67 of 67 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.104777096655D+03 -0.1047771E+03 0.30E-05 0.28E-07
Stretch = 0.107484266927D+01 0.1074843E+01 0.22E-07 0.21E-07
Bend = 0.122531276815D+02 0.1225313E+02 0.15E-05 0.13E-06
Proper Torsion = 0.320629308158D+01 0.3206293E+01 0.25E-07 0.76E-08
Out-of-Plane = -0.657932815494D+00 -0.6579328E+00 0.24E-08 0.37E-08
Stretch-bend = -0.788421845374D+00 -0.7884222E+00 0.32E-06 0.41E-06
Electrostatic = -0.135372486442D+03 -0.1353725E+03 0.41E-05 0.31E-07
Van der Waals = 0.155074810156D+02 0.1550748E+02 0.39E-06 0.25E-07
Total Energy = -104.777 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DOXXAP,17,17,S,k] FF=mmff 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 4
Numbers of high, medium and low quality bend parameters = 17 0 9
Numbers of high, medium and low quality torsion parameters = 16 0 17
Interactions examined: 75 of 75 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.156447725153D+02 -0.1564477E+02 0.28E-05 0.18E-06
Stretch = 0.145988031032D+01 0.1459880E+01 0.42E-07 0.29E-07
Bend = 0.487421401051D+01 0.4874218E+01 0.40E-05 0.82E-06
Proper Torsion = 0.257338466132D+01 0.2573384E+01 0.61E-06 0.24E-06
Out-of-Plane = 0.425773944454D-02 0.4257740E-02 0.77E-10 0.18E-07
Stretch-bend = 0.106427486937D-01 0.1064265E-01 0.99E-07 0.93E-05
Electrostatic = -0.418478021261D+02 -0.4184780E+02 0.92E-06 0.22E-07
Van der Waals = 0.172806501406D+02 0.1728065E+02 0.96E-06 0.55E-07
Total Energy = -15.645 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DOXZOF,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 2
Numbers of high, medium and low quality bend parameters = 18 0 11
Numbers of high, medium and low quality torsion parameters = 20 0 23
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)= 0.655606745487D+02 0.6556068E+02 0.20E-05 0.31E-07
Stretch = 0.160539034036D+01 0.1605391E+01 0.21E-06 0.13E-06
Bend = 0.252370675097D+02 0.2523707E+02 0.26E-05 0.10E-06
Proper Torsion = -0.305508742461D+00 -0.3055092E+00 0.50E-06 0.16E-05
Out-of-Plane = 0.509443602691D-06 0.5094436E-06 0.36E-13 0.71E-07
Stretch-bend = -0.122448094404D+01 -0.1224481E+01 0.16E-06 0.13E-06
Electrostatic = 0.248418794488D+02 0.2484188E+02 0.56E-06 0.22E-07
Van der Waals = 0.154063264269D+02 0.1540633E+02 0.11E-05 0.71E-07
Total Energy = 65.561 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DOZFON,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 3 1
Numbers of high, medium and low quality bend parameters = 20 3 10
Numbers of high, medium and low quality torsion parameters = 14 0 26
Interactions examined: 92 of 92 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.167549634470D+03 0.1675496E+03 0.13E-04 0.77E-07
Stretch = 0.281488859662D+01 0.2814888E+01 0.12E-06 0.42E-07
Bend = 0.792994302866D+01 0.7929948E+01 0.43E-05 0.55E-06
Proper Torsion = 0.463411937619D+01 0.4634120E+01 0.13E-06 0.29E-07
Out-of-Plane = -0.811862280540D+00 -0.8118623E+00 0.50E-07 0.62E-07
Stretch-bend = 0.123478834178D+01 0.1234786E+01 0.24E-05 0.20E-05
Electrostatic = 0.140761244408D+03 0.1407612E+03 0.13E-05 0.94E-08
Van der Waals = 0.109865129991D+02 0.1098651E+02 0.14E-06 0.13E-07
Total Energy = 167.550 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[DOZNIP,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
PI PAIR ON DICOORD N 9
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 9 4
Numbers of high, medium and low quality bend parameters = 0 6 15
Numbers of high, medium and low quality torsion parameters = 0 0 25
Interactions examined: 61 of 61 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.239044581139D+03 -0.2390446E+03 0.50E-05 0.21E-07
Stretch = 0.466637399726D+00 0.4666375E+00 0.63E-07 0.13E-06
Bend = 0.129907304184D+02 0.1299073E+02 0.30E-05 0.23E-06
Proper Torsion = 0.222598499331D+02 0.2225985E+02 0.15E-05 0.68E-07
Out-of-Plane = 0.527069390974D+00 0.5270692E+00 0.24E-06 0.45E-06
Stretch-bend = 0.317004089169D+00 0.3170033E+00 0.75E-06 0.24E-05
Electrostatic = -0.286477513239D+03 -0.2864775E+03 0.47E-05 0.16E-07
Van der Waals = 0.108716408687D+02 0.1087164E+02 0.29E-06 0.27E-07
Total Energy = -239.045 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DUBNET,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 1
Numbers of high, medium and low quality bend parameters = 39 0 6
Numbers of high, medium and low quality torsion parameters = 39 0 33
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.206722910327D+02 -0.2067229E+02 0.17E-05 0.81E-07
Stretch = 0.437631814188D+01 0.4376318E+01 0.31E-06 0.71E-07
Bend = 0.425031496054D+02 0.4250315E+02 0.63E-05 0.15E-06
Proper Torsion = 0.447694592188D+01 0.4476948E+01 0.19E-05 0.42E-06
Out-of-Plane = -0.583861145943D+01 -0.5838611E+01 0.33E-06 0.57E-07
Stretch-bend = -0.517373126790D+01 -0.5173730E+01 0.89E-06 0.17E-06
Electrostatic = -0.750308161509D+02 -0.7503082E+02 0.10E-05 0.14E-07
Van der Waals = 0.140144541763D+02 0.1401445E+02 0.12E-05 0.89E-07
Total Energy = -20.672 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DUDMUK,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 3
Numbers of high, medium and low quality bend parameters = 23 0 11
Numbers of high, medium and low quality torsion parameters = 12 0 28
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)= 0.526443443048D+02 0.5264434E+02 0.38E-05 0.72E-07
Stretch = 0.998784595183D+00 0.9987845E+00 0.53E-07 0.53E-07
Bend = 0.107397079452D+02 0.1073971E+02 0.29E-05 0.27E-06
Proper Torsion = -0.703073233961D+00 -0.7030728E+00 0.39E-06 0.55E-06
Out-of-Plane = 0.213796928527D-04 0.2137970E-04 0.28E-11 0.13E-06
Stretch-bend = 0.816044820761D+00 0.8160446E+00 0.25E-06 0.31E-06
Electrostatic = 0.259867321419D+02 0.2598673E+02 0.16E-05 0.60E-07
Van der Waals = 0.148061266561D+02 0.1480613E+02 0.62E-07 0.42E-08
Total Energy = 52.644 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DUGMUN,17,17,S,k] FF=mmff 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 = 14 1 2
Numbers of high, medium and low quality bend parameters = 18 0 6
Numbers of high, medium and low quality torsion parameters = 24 0 7
Interactions examined: 72 of 72 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.836588591234D+02 0.8365886E+02 0.75E-05 0.90E-07
Stretch = 0.185511092939D+01 0.1855111E+01 0.74E-07 0.40E-07
Bend = 0.551223358826D+01 0.5512234E+01 0.15E-06 0.26E-07
Proper Torsion = 0.258348935800D-07 0.0000000E+00 0.26E-07 2.0
Out-of-Plane = 0.233268336618D-07 0.2332683E-07 0.14E-15 0.58E-08
Stretch-bend = 0.769463159347D+00 0.7694623E+00 0.87E-06 0.11E-05
Electrostatic = 0.532797988923D+02 0.5327980E+02 0.15E-05 0.29E-07
Van der Waals = 0.222422525049D+02 0.2224225E+02 0.16E-06 0.70E-08
Total Energy = 83.659 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[DUGWIL01,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #5 is doubly bonded to atom S #2
-- O #6 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 9 0
Numbers of high, medium and low quality bend parameters = 9 23 1
Numbers of high, medium and low quality torsion parameters = 0 30 6
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)= -0.157512730817D+03 -0.1575127E+03 0.10E-04 0.65E-07
Stretch = 0.860229485995D+00 0.8602294E+00 0.53E-07 0.62E-07
Bend = 0.412587815943D+01 0.4125878E+01 0.78E-06 0.19E-06
Proper Torsion = 0.804052403794D+01 0.8040524E+01 0.51E-06 0.63E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.656224359270D+00 -0.6562246E+00 0.25E-06 0.38E-06
Electrostatic = -0.177733284758D+03 -0.1777333E+03 0.84E-05 0.47E-07
Van der Waals = 0.785014661656D+01 0.7850146E+01 0.32E-06 0.41E-07
Total Energy = -157.513 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DUJHEV,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 2 4
Numbers of high, medium and low quality bend parameters = 13 1 16
Numbers of high, medium and low quality torsion parameters = 8 0 30
Interactions examined: 86 of 86 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.435716164235D+01 0.4357163E+01 0.18E-05 0.41E-06
Stretch = 0.180971204481D+01 0.1809712E+01 0.13E-06 0.70E-07
Bend = 0.759210092302D+01 0.7592102E+01 0.17E-06 0.23E-07
Proper Torsion = 0.215061101140D+00 0.2150610E+00 0.77E-07 0.36E-06
Out-of-Plane = 0.143177002540D-08 0.1431770E-08 0.10E-16 0.73E-08
Stretch-bend = 0.415416406712D+00 0.4154173E+00 0.85E-06 0.20E-05
Electrostatic = -0.218397555796D+02 -0.2183976E+02 0.43E-06 0.20E-07
Van der Waals = 0.161646267449D+02 0.1616463E+02 0.16E-05 0.98E-07
Total Energy = 4.357 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[DUJMEA,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 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 = 36 0 1
Numbers of high, medium and low quality bend parameters = 62 0 7
Numbers of high, medium and low quality torsion parameters = 65 0 32
Interactions examined: 203 of 203 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.143616442976D+03 0.1436164E+03 0.32E-05 0.22E-07
Stretch = 0.715004973647D+01 0.7150050E+01 0.50E-07 0.70E-08
Bend = 0.845549162591D+01 0.8455489E+01 0.25E-05 0.29E-06
Proper Torsion = -0.484930741137D+01 -0.4849307E+01 0.35E-06 0.72E-07
Out-of-Plane = 0.152043226354D-01 0.1520432E-01 0.10E-08 0.69E-07
Stretch-bend = 0.183107045018D+01 0.1831072E+01 0.13E-05 0.70E-06
Electrostatic = 0.104084740527D+03 0.1040847E+03 0.84E-06 0.81E-08
Van der Waals = 0.269291937253D+02 0.2692919E+02 0.23E-06 0.85E-08
Total Energy = 143.616 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[DUKVAG,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 4
Numbers of high, medium and low quality bend parameters = 4 0 13
Numbers of high, medium and low quality torsion parameters = 0 0 20
Interactions examined: 49 of 49 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.375312220919D+02 -0.3753123E+02 0.50E-05 0.13E-06
Stretch = 0.187136136772D+00 0.1871362E+00 0.22E-07 0.12E-06
Bend = 0.509910026413D+01 0.5099094E+01 0.59E-05 0.12E-05
Proper Torsion = 0.916950588434D+00 0.9169514E+00 0.77E-06 0.84E-06
Out-of-Plane = -0.270990766448D+00 -0.2709908E+00 0.73E-08 0.27E-07
Stretch-bend = -0.168687086137D+00 -0.1686863E+00 0.79E-06 0.47E-05
Electrostatic = -0.429391839827D+02 -0.4293918E+02 0.17E-05 0.40E-07
Van der Waals = -0.355547245914D+00 -0.3555472E+00 0.34E-08 0.96E-08
Total Energy = -37.531 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DUKWUB,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #6 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 5 0
Numbers of high, medium and low quality bend parameters = 40 9 1
Numbers of high, medium and low quality torsion parameters = 60 9 9
Interactions examined: 156 of 156 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.472161519872D+00 -0.4721627E+00 0.12E-05 0.25E-05
Stretch = 0.218079062901D+01 0.2180791E+01 0.34E-07 0.15E-07
Bend = 0.604658814098D+01 0.6046588E+01 0.20E-06 0.33E-07
Proper Torsion = 0.463230336533D+01 0.4632303E+01 0.60E-06 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.380841362346D+00 0.3808409E+00 0.43E-06 0.11E-05
Electrostatic = -0.284700489473D+02 -0.2847005E+02 0.20E-05 0.69E-07
Van der Waals = 0.147573639298D+02 0.1475736E+02 0.34E-06 0.23E-07
Total Energy = -0.472 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DULTIN,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 1
Numbers of high, medium and low quality bend parameters = 39 0 14
Numbers of high, medium and low quality torsion parameters = 40 0 50
Interactions examined: 169 of 169 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.797741870784D+02 0.7977419E+02 0.19E-05 0.24E-07
Stretch = 0.243356293893D+01 0.2433563E+01 0.18E-06 0.75E-07
Bend = 0.773114473773D+01 0.7731145E+01 0.17E-06 0.22E-07
Proper Torsion = 0.106642146846D+02 0.1066422E+02 0.14E-05 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.220842037306D+00 0.2208421E+00 0.41E-07 0.19E-06
Electrostatic = 0.450696553119D+02 0.4506966E+02 0.11E-05 0.24E-07
Van der Waals = 0.136547673679D+02 0.1365477E+02 0.33E-06 0.24E-07
Total Energy = 79.774 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DUMHIC,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 1
Numbers of high, medium and low quality bend parameters = 47 0 3
Numbers of high, medium and low quality torsion parameters = 58 0 6
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.429821910057D+02 0.4298219E+02 0.18E-05 0.43E-07
Stretch = 0.142250835806D+01 0.1422508E+01 0.12E-06 0.83E-07
Bend = 0.110918113681D+02 0.1109181E+02 0.11E-05 0.10E-06
Proper Torsion = 0.155729455647D+02 0.1557294E+02 0.28E-05 0.18E-06
Out-of-Plane = 0.488196251572D-02 0.4881963E-02 0.15E-09 0.31E-07
Stretch-bend = 0.118348192166D+00 0.1183484E+00 0.24E-06 0.20E-05
Electrostatic = -0.230091783120D+00 -0.2300918E+00 0.18E-07 0.76E-07
Van der Waals = 0.150017873433D+02 0.1500179E+02 0.16E-06 0.11E-07
Total Energy = 42.982 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DUMPAC,30,30,S,k] FF=mmff 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 = 24 4 2
Numbers of high, medium and low quality bend parameters = 42 2 11
Numbers of high, medium and low quality torsion parameters = 38 0 36
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.471936646136D+02 -0.4719365E+02 0.12E-04 0.24E-06
Stretch = 0.280410634944D+01 0.2804106E+01 0.11E-06 0.41E-07
Bend = 0.998192305976D+01 0.9981925E+01 0.20E-05 0.20E-06
Proper Torsion = 0.160218701272D+02 0.1602187E+02 0.47E-06 0.29E-07
Out-of-Plane = 0.408011103575D-01 0.4080112E-01 0.13E-08 0.31E-07
Stretch-bend = 0.476977545533D+00 0.4769786E+00 0.11E-05 0.22E-05
Electrostatic = -0.107234386585D+03 -0.1072344E+03 0.40E-05 0.37E-07
Van der Waals = 0.307150437787D+02 0.3071505E+02 0.24E-06 0.79E-08
Total Energy = -47.194 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DUPHEB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 3 2
Numbers of high, medium and low quality bend parameters = 26 5 6
Numbers of high, medium and low quality torsion parameters = 24 4 17
Interactions examined: 106 of 106 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.313798705403D+02 0.3137987E+02 0.11E-05 0.34E-07
Stretch = 0.328934586414D+01 0.3289346E+01 0.12E-06 0.37E-07
Bend = 0.125794124848D+02 0.1257941E+02 0.24E-07 0.19E-08
Proper Torsion = 0.113868040910D+02 0.1138680E+02 0.14E-05 0.12E-06
Out-of-Plane = -0.167592073897D+00 -0.1675921E+00 0.10E-07 0.62E-07
Stretch-bend = -0.818906160123D+00 -0.8189045E+00 0.17E-05 0.21E-05
Electrostatic = -0.225564007510D+02 -0.2255640E+02 0.45E-06 0.20E-07
Van der Waals = 0.276672070854D+02 0.2766721E+02 0.13E-05 0.46E-07
Total Energy = 31.380 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[DUPTAJ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #6 from 4 atoms ---
-- O #8 is doubly bonded to atom S #6
-- O #7 is doubly bonded to atom S #6
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
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 4 0
Numbers of high, medium and low quality bend parameters = 29 10 0
Numbers of high, medium and low quality torsion parameters = 36 20 0
Interactions examined: 119 of 119 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.113436788149D+03 0.1134368E+03 0.53E-05 0.47E-07
Stretch = 0.125575187020D+01 0.1255752E+01 0.22E-07 0.18E-07
Bend = 0.664071013597D+01 0.6640712E+01 0.16E-05 0.25E-06
Proper Torsion = -0.239498527051D+01 -0.2394985E+01 0.17E-06 0.70E-07
Out-of-Plane = 0.101374925860D+00 0.1013749E+00 0.17E-07 0.16E-06
Stretch-bend = 0.483912038733D+00 0.4839103E+00 0.18E-05 0.37E-05
Electrostatic = 0.908035667981D+02 0.9080357E+02 0.82E-06 0.90E-08
Van der Waals = 0.165464576505D+02 0.1654646E+02 0.36E-06 0.22E-07
Total Energy = 113.437 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DURDID,20,20,S,k] FF=mmff 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 = 15 0 5
Numbers of high, medium and low quality bend parameters = 25 0 11
Numbers of high, medium and low quality torsion parameters = 21 0 27
Interactions examined: 104 of 104 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.716529415854D+02 0.7165293E+02 0.10E-04 0.14E-06
Stretch = 0.903238585766D+00 0.9032386E+00 0.51E-07 0.56E-07
Bend = 0.117922801269D+02 0.1179227E+02 0.66E-05 0.56E-06
Proper Torsion = -0.326813297377D+01 -0.3268133E+01 0.49E-07 0.15E-07
Out-of-Plane = 0.303181619304D-08 0.3031816E-08 0.16E-15 0.53E-07
Stretch-bend = 0.479995435956D+00 0.4799958E+00 0.29E-06 0.61E-06
Electrostatic = 0.537781959703D+02 0.5377820E+02 0.23E-05 0.42E-07
Van der Waals = 0.796736443719D+01 0.7967364E+01 0.13E-06 0.16E-07
Total Energy = 71.653 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[DUTHIJ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 33 0 1
Numbers of high, medium and low quality bend parameters = 53 0 7
Numbers of high, medium and low quality torsion parameters = 54 0 30
Interactions examined: 178 of 178 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.136919555601D+03 0.1369196E+03 0.15E-04 0.11E-06
Stretch = 0.311351837448D+01 0.3113518E+01 0.10E-06 0.33E-07
Bend = 0.185093760678D+02 0.1850938E+02 0.46E-06 0.25E-07
Proper Torsion = 0.883606395664D+01 0.8836064E+01 0.38E-06 0.43E-07
Out-of-Plane = 0.284222099786D-01 0.2842221E-01 0.39E-09 0.14E-07
Stretch-bend = 0.396965836246D+00 0.3969661E+00 0.26E-06 0.66E-06
Electrostatic = 0.791100300665D+02 0.7911003E+02 0.11E-05 0.13E-07
Van der Waals = 0.269251790892D+02 0.2692518E+02 0.56E-06 0.21E-07
Total Energy = 136.920 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[DUVHUX10,23,23,S,k] FF=mmff 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 = 21 0 3
Numbers of high, medium and low quality bend parameters = 29 0 8
Numbers of high, medium and low quality torsion parameters = 16 0 31
Interactions examined: 108 of 108 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.640828712144D+02 0.6408287E+02 0.73E-06 0.11E-07
Stretch = 0.264145700503D+01 0.2641457E+01 0.16E-06 0.62E-07
Bend = 0.460542907962D+01 0.4605432E+01 0.25E-05 0.54E-06
Proper Torsion = -0.135367016339D+01 -0.1353670E+01 0.64E-06 0.47E-06
Out-of-Plane = 0.448584201268D-01 0.4485842E-01 0.17E-08 0.38E-07
Stretch-bend = 0.929479234157D+00 0.9294794E+00 0.13E-06 0.14E-06
Electrostatic = 0.306362779452D+02 0.3063628E+02 0.21E-06 0.68E-08
Van der Waals = 0.265790396936D+02 0.2657904E+02 0.11E-05 0.40E-07
Total Energy = 64.083 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DUVXIB,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 2
Numbers of high, medium and low quality bend parameters = 21 0 8
Numbers of high, medium and low quality torsion parameters = 9 0 29
Interactions examined: 85 of 85 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.724652482273D+02 -0.7246526E+02 0.75E-05 0.10E-06
Stretch = 0.773080858562D+00 0.7730809E+00 0.86E-07 0.11E-06
Bend = 0.807165878967D+01 0.8071651E+01 0.83E-05 0.10E-05
Proper Torsion = 0.454141103587D+00 0.4541412E+00 0.66E-07 0.15E-06
Out-of-Plane = 0.474980163715D-08 0.4749802E-08 0.25E-15 0.52E-07
Stretch-bend = -0.680558621785D-01 -0.6805516E-01 0.70E-06 0.10E-04
Electrostatic = -0.941924490556D+02 -0.9419244E+02 0.52E-05 0.55E-07
Van der Waals = 0.124963759340D+02 0.1249638E+02 0.85E-06 0.68E-07
Total Energy = -72.465 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DUWGAD,22,22,S,k] FF=mmff 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 = 19 1 2
Numbers of high, medium and low quality bend parameters = 34 0 8
Numbers of high, medium and low quality torsion parameters = 30 0 28
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)= -0.123737727359D+02 -0.1237377E+02 0.11E-06 0.93E-08
Stretch = 0.328655834099D+01 0.3286558E+01 0.19E-06 0.58E-07
Bend = 0.728809604164D+01 0.7288096E+01 0.57E-06 0.78E-07
Proper Torsion = 0.573249872911D+00 0.5732501E+00 0.24E-06 0.42E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.667865433056D+00 -0.6678659E+00 0.50E-06 0.75E-06
Electrostatic = -0.415261220844D+02 -0.4152612E+02 0.96E-06 0.23E-07
Van der Waals = 0.186723105260D+02 0.1867231E+02 0.65E-06 0.35E-07
Total Energy = -12.374 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DUWKUB,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 3
Numbers of high, medium and low quality bend parameters = 16 0 16
Numbers of high, medium and low quality torsion parameters = 1 0 33
Interactions examined: 87 of 87 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.566843172032D+02 0.5668431E+02 0.25E-05 0.44E-07
Stretch = 0.250039016754D+01 0.2500390E+01 0.11E-06 0.46E-07
Bend = 0.887656269387D+01 0.8876564E+01 0.13E-05 0.15E-06
Proper Torsion = 0.166065540458D+02 0.1660655E+02 0.19E-05 0.12E-06
Out-of-Plane = -0.110991354595D+01 -0.1109914E+01 0.16E-06 0.14E-06
Stretch-bend = 0.502893527747D+00 0.5028931E+00 0.44E-06 0.87E-06
Electrostatic = 0.173059517381D+02 0.1730595E+02 0.33E-06 0.19E-07
Van der Waals = 0.120018785761D+02 0.1200188E+02 0.16E-06 0.14E-07
Total Energy = 56.684 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DUWRIW,22,22,S,k] FF=mmff 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 3 0
Numbers of high, medium and low quality bend parameters = 32 4 1
Numbers of high, medium and low quality torsion parameters = 44 3 8
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.816733506611D+02 0.8167335E+02 0.32E-05 0.39E-07
Stretch = 0.204445253914D+01 0.2044452E+01 0.59E-06 0.29E-06
Bend = 0.132232764777D+02 0.1322327E+02 0.32E-05 0.24E-06
Proper Torsion = 0.150023324040D+01 0.1500234E+01 0.29E-06 0.19E-06
Out-of-Plane = 0.493072524873D-02 0.4930725E-02 0.72E-10 0.15E-07
Stretch-bend = 0.894754900269D+00 0.8947535E+00 0.14E-05 0.15E-05
Electrostatic = 0.446589298035D+02 0.4465893E+02 0.19E-05 0.42E-07
Van der Waals = 0.193467729747D+02 0.1934677E+02 0.17E-06 0.89E-08
Total Energy = 81.673 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[DUXTIZ,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 0
Numbers of high, medium and low quality bend parameters = 10 0 4
Numbers of high, medium and low quality torsion parameters = 7 0 9
Interactions examined: 41 of 41 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.972552454437D+02 0.9725524E+02 0.12E-04 0.12E-06
Stretch = 0.669854300932D+00 0.6698543E+00 0.77E-07 0.12E-06
Bend = 0.516502087066D+01 0.5165018E+01 0.33E-05 0.63E-06
Proper Torsion = 0.664041481079D+00 0.6640404E+00 0.11E-05 0.16E-05
Out-of-Plane = -0.383083651632D+00 -0.3830836E+00 0.10E-07 0.26E-07
Stretch-bend = 0.203598205193D+00 0.2035980E+00 0.21E-06 0.10E-05
Electrostatic = 0.840629434626D+02 0.8406294E+02 0.96E-06 0.11E-07
Van der Waals = 0.687287077487D+01 0.6872871E+01 0.15E-06 0.21E-07
Total Energy = 97.255 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[DUXWUO,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 2 3
Numbers of high, medium and low quality bend parameters = 34 4 12
Numbers of high, medium and low quality torsion parameters = 35 3 27
Interactions examined: 145 of 145 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.545684264768D+02 0.5456843E+02 0.23E-05 0.41E-07
Stretch = 0.282340541923D+01 0.2823406E+01 0.85E-07 0.30E-07
Bend = 0.786649719860D+01 0.7866498E+01 0.16E-06 0.20E-07
Proper Torsion = 0.408567554505D+01 0.4085675E+01 0.31E-06 0.75E-07
Out-of-Plane = 0.139126608156D-01 0.1391267E-01 0.39E-08 0.28E-06
Stretch-bend = -0.443498358941D+00 -0.4434989E+00 0.49E-06 0.11E-05
Electrostatic = 0.192457604434D+02 0.1924576E+02 0.48E-06 0.25E-07
Van der Waals = 0.209766735686D+02 0.2097667E+02 0.44E-06 0.21E-07
Total Energy = 54.568 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DUXXAV,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 4 3
Numbers of high, medium and low quality bend parameters = 33 6 13
Numbers of high, medium and low quality torsion parameters = 35 4 31
Interactions examined: 153 of 153 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.766442693370D+02 0.7664427E+02 0.25E-05 0.33E-07
Stretch = 0.252112502224D+01 0.2521125E+01 0.42E-06 0.17E-06
Bend = 0.346568287924D+01 0.3465685E+01 0.18E-05 0.51E-06
Proper Torsion = 0.842738850752D+01 0.8427390E+01 0.16E-05 0.19E-06
Out-of-Plane = 0.886134269400D-02 0.8861342E-02 0.12E-08 0.13E-06
Stretch-bend = 0.263079806026D+00 0.2630797E+00 0.10E-06 0.39E-06
Electrostatic = 0.426406509150D+02 0.4264065E+02 0.30E-05 0.71E-07
Van der Waals = 0.193174808643D+02 0.1931748E+02 0.78E-06 0.40E-07
Total Energy = 76.644 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[DUYNOA,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 38 0 2
Numbers of high, medium and low quality bend parameters = 68 0 11
Numbers of high, medium and low quality torsion parameters = 102 0 26
Interactions examined: 247 of 247 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.661756444535D+02 0.6617564E+02 0.53E-06 0.80E-08
Stretch = 0.743466488086D+01 0.7434664E+01 0.63E-06 0.85E-07
Bend = 0.798205737584D+01 0.7982056E+01 0.12E-05 0.15E-06
Proper Torsion = -0.146232619607D+02 -0.1462326E+02 0.44E-06 0.30E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.243952002317D+01 0.2439521E+01 0.11E-05 0.43E-06
Electrostatic = 0.182006221871D+02 0.1820062E+02 0.37E-06 0.20E-07
Van der Waals = 0.447420419473D+02 0.4474204E+02 0.32E-05 0.72E-07
Total Energy = 66.176 kcal/mol
Read 47 atoms. Structure name, if any, appears on next line:
[DUYPES,47,47,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 47 0 1
Numbers of high, medium and low quality bend parameters = 72 0 7
Numbers of high, medium and low quality torsion parameters = 72 0 28
Interactions examined: 227 of 227 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.305199513784D+02 0.3051995E+02 0.24E-05 0.79E-07
Stretch = 0.516722555109D+01 0.5167227E+01 0.12E-05 0.24E-06
Bend = 0.103517323143D+02 0.1035174E+02 0.47E-05 0.45E-06
Proper Torsion = 0.191061002216D+02 0.1910610E+02 0.40E-05 0.21E-06
Out-of-Plane = 0.188595425062D+00 0.1885954E+00 0.40E-08 0.21E-07
Stretch-bend = 0.787647664587D+00 0.7876480E+00 0.30E-06 0.38E-06
Electrostatic = -0.583858999390D+02 -0.5838590E+02 0.13E-05 0.23E-07
Van der Waals = 0.533045501408D+02 0.5330455E+02 0.30E-07 0.56E-09
Total Energy = 30.520 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[DUYRAQ,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 4 3
Numbers of high, medium and low quality bend parameters = 43 4 19
Numbers of high, medium and low quality torsion parameters = 36 0 54
Interactions examined: 191 of 191 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.650390197610D+02 0.6503902E+02 0.46E-05 0.71E-07
Stretch = 0.316714984786D+01 0.3167149E+01 0.78E-06 0.25E-06
Bend = 0.904659056572D+01 0.9046594E+01 0.31E-05 0.34E-06
Proper Torsion = 0.952679282674D+01 0.9526792E+01 0.13E-05 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.107848742836D+01 0.1078488E+01 0.80E-06 0.74E-06
Electrostatic = 0.227230851349D+02 0.2272309E+02 0.16E-05 0.72E-07
Van der Waals = 0.194969139574D+02 0.1949691E+02 0.48E-07 0.24E-08
Total Energy = 65.039 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FACMIF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 2 2
Numbers of high, medium and low quality bend parameters = 40 2 13
Numbers of high, medium and low quality torsion parameters = 40 0 45
Interactions examined: 169 of 169 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.765225366810D+02 0.7652254E+02 0.71E-05 0.93E-07
Stretch = 0.625669658516D+01 0.6256696E+01 0.84E-06 0.13E-06
Bend = 0.322820724908D+02 0.3228207E+02 0.23E-05 0.72E-07
Proper Torsion = -0.712408212283D+00 -0.7124087E+00 0.51E-06 0.71E-06
Out-of-Plane = 0.500636610280D-01 0.5006366E-01 0.12E-08 0.24E-07
Stretch-bend = -0.726354664163D+01 -0.7263546E+01 0.11E-05 0.16E-06
Electrostatic = 0.292807730666D+02 0.2928077E+02 0.96E-07 0.33E-08
Van der Waals = 0.166288857313D+02 0.1662889E+02 0.46E-06 0.28E-07
Total Energy = 76.523 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[FACREG,21,21,S,k] FF=mmff 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 = 18 3 0
Numbers of high, medium and low quality bend parameters = 31 4 2
Numbers of high, medium and low quality torsion parameters = 47 2 8
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)= 0.113768245684D+03 0.1137682E+03 0.11E-04 0.10E-06
Stretch = 0.158835458944D+01 0.1588355E+01 0.12E-06 0.74E-07
Bend = 0.596763536205D+01 0.5967634E+01 0.12E-05 0.19E-06
Proper Torsion = 0.135827445151D+02 0.1358274E+02 0.87E-06 0.64E-07
Out-of-Plane = 0.829842282210D-01 0.8298424E-01 0.11E-07 0.13E-06
Stretch-bend = 0.463211333640D+00 0.4632122E+00 0.89E-06 0.19E-05
Electrostatic = 0.830571654770D+02 0.8305716E+02 0.61E-05 0.73E-07
Van der Waals = 0.902615017878D+01 0.9026150E+01 0.43E-06 0.48E-07
Total Energy = 113.768 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FACYAJ,19,19,S,k] FF=mmff 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 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 = 19 1 1
Numbers of high, medium and low quality bend parameters = 31 0 3
Numbers of high, medium and low quality torsion parameters = 15 0 31
Interactions examined: 101 of 101 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.411154356055D+02 0.4111544E+02 0.95E-06 0.23E-07
Stretch = 0.208481340949D+01 0.2084813E+01 0.53E-07 0.25E-07
Bend = 0.141330149998D+02 0.1413302E+02 0.16E-05 0.11E-06
Proper Torsion = 0.122366058685D+01 0.1223661E+01 0.14E-08 0.12E-08
Out-of-Plane = 0.124240529267D-08 0.1242406E-08 0.11E-15 0.87E-07
Stretch-bend = -0.109605522548D+01 -0.1096054E+01 0.91E-06 0.83E-06
Electrostatic = 0.949600914927D+01 0.9496010E+01 0.28E-06 0.29E-07
Van der Waals = 0.152739926844D+02 0.1527399E+02 0.11E-05 0.72E-07
Total Energy = 41.115 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[FADMIG,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 1
Numbers of high, medium and low quality bend parameters = 22 0 5
Numbers of high, medium and low quality torsion parameters = 28 0 12
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.589338193291D+02 0.5893382E+02 0.43E-05 0.73E-07
Stretch = 0.199526547997D+01 0.1995266E+01 0.39E-08 0.19E-08
Bend = 0.121519279387D+02 0.1215193E+02 0.19E-05 0.16E-06
Proper Torsion = 0.112468177783D+02 0.1124682E+02 0.19E-06 0.17E-07
Out-of-Plane = -0.244609459232D+01 -0.2446095E+01 0.79E-07 0.32E-07
Stretch-bend = -0.627431598238D+00 -0.6274316E+00 0.27E-07 0.43E-07
Electrostatic = 0.239623870880D+02 0.2396239E+02 0.30E-08 0.13E-09
Van der Waals = 0.126509472347D+02 0.1265095E+02 0.62E-06 0.49E-07
Total Energy = 58.934 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FADVEL,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #5 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #7 is doubly bonded to atom S #2
-- O #8 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #3 from 4 atoms ---
-- O #9 is doubly bonded to atom S #3
-- O #10 is doubly bonded to atom S #3
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 12 1
Numbers of high, medium and low quality bend parameters = 9 27 4
Numbers of high, medium and low quality torsion parameters = 0 27 17
Interactions examined: 106 of 106 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.106772900705D+03 -0.1067729E+03 0.49E-05 0.46E-07
Stretch = 0.181967700792D+01 0.1819677E+01 0.13E-07 0.69E-08
Bend = 0.571550056002D+01 0.5715499E+01 0.12E-05 0.20E-06
Proper Torsion = 0.578616241801D+01 0.5786163E+01 0.42E-07 0.72E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.169414236112D+01 -0.1694142E+01 0.10E-06 0.59E-07
Electrostatic = -0.124348496168D+03 -0.1243485E+03 0.69E-06 0.55E-08
Van der Waals = 0.594839783843D+01 0.5948398E+01 0.20E-06 0.34E-07
Total Energy = -106.773 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FADVUB,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- N #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
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 5 0
Numbers of high, medium and low quality bend parameters = 26 12 2
Numbers of high, medium and low quality torsion parameters = 24 18 12
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)= -0.325454968189D+02 -0.3254550E+02 0.49E-05 0.15E-06
Stretch = 0.193980469247D+01 0.1939805E+01 0.10E-06 0.52E-07
Bend = 0.756103543083D+01 0.7561033E+01 0.31E-05 0.41E-06
Proper Torsion = 0.308595178991D+01 0.3085953E+01 0.49E-06 0.16E-06
Out-of-Plane = 0.180461938358D+00 0.1804620E+00 0.48E-08 0.27E-07
Stretch-bend = -0.436128267896D+00 -0.4361282E+00 0.69E-07 0.16E-06
Electrostatic = -0.584130765517D+02 -0.5841308E+02 0.21E-05 0.35E-07
Van der Waals = 0.135364541491D+02 0.1353645E+02 0.52E-07 0.38E-08
Total Energy = -32.546 kcal/mol
Read 41 atoms. Structure name, if any, appears on next line:
[FAGBUK,41,41,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #22 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 36 2 2
Numbers of high, medium and low quality bend parameters = 58 1 13
Numbers of high, medium and low quality torsion parameters = 32 0 44
Interactions examined: 188 of 188 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.187300654647D+03 0.1873007E+03 0.45E-05 0.24E-07
Stretch = 0.297393326736D+02 0.2973933E+02 0.14E-05 0.48E-07
Bend = 0.118629151524D+02 0.1186291E+02 0.58E-05 0.49E-06
Proper Torsion = 0.870493189688D+01 0.8704929E+01 0.25E-05 0.29E-06
Out-of-Plane = 0.534922192174D+00 0.5349222E+00 0.96E-08 0.18E-07
Stretch-bend = -0.656515268148D+01 -0.6565148E+01 0.53E-05 0.80E-06
Electrostatic = 0.102376586344D+03 0.1023766E+03 0.71E-05 0.69E-07
Van der Waals = 0.406471190694D+02 0.4064712E+02 0.15E-05 0.36E-07
Total Energy = 187.301 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FAGCOF,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
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 = 20 5 2
Numbers of high, medium and low quality bend parameters = 27 11 10
Numbers of high, medium and low quality torsion parameters = 26 13 31
Interactions examined: 145 of 145 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.875723735417D+02 -0.8757238E+02 0.11E-05 0.13E-07
Stretch = 0.394812896378D+01 0.3948129E+01 0.25E-07 0.64E-08
Bend = 0.767602673715D+01 0.7676023E+01 0.37E-05 0.49E-06
Proper Torsion = 0.394746918959D+01 0.3947469E+01 0.67E-06 0.17E-06
Out-of-Plane = 0.629030421617D-02 0.6290304E-02 0.26E-09 0.41E-07
Stretch-bend = -0.297235793143D+01 -0.2972356E+01 0.26E-05 0.86E-06
Electrostatic = -0.115676679449D+03 -0.1156767E+03 0.21E-05 0.18E-07
Van der Waals = 0.154987486437D+02 0.1549875E+02 0.82E-06 0.53E-07
Total Energy = -87.572 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[FAGLII,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 1 2
Numbers of high, medium and low quality bend parameters = 18 0 5
Numbers of high, medium and low quality torsion parameters = 23 0 9
Interactions examined: 70 of 70 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.219981340261D+02 0.2199814E+02 0.25E-05 0.11E-06
Stretch = 0.150003306195D+01 0.1500033E+01 0.78E-07 0.52E-07
Bend = 0.714330309853D+01 0.7143307E+01 0.36E-05 0.51E-06
Proper Torsion = 0.123128995599D+01 0.1231290E+01 0.92E-07 0.75E-07
Out-of-Plane = 0.225568925037D-03 0.2255689E-03 0.73E-11 0.32E-07
Stretch-bend = -0.694312822438D+00 -0.6943135E+00 0.64E-06 0.93E-06
Electrostatic = 0.604145151906D+00 0.6041452E+00 0.17E-07 0.29E-07
Van der Waals = 0.122134500112D+02 0.1221345E+02 0.53E-06 0.44E-07
Total Energy = 21.998 kcal/mol
Read 8 atoms. Structure name, if any, appears on next line:
[FAGVEO,8,8,S,k] FF=mmff 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 = 8 0 0
Numbers of high, medium and low quality bend parameters = 8 0 4
Numbers of high, medium and low quality torsion parameters = 4 0 12
Interactions examined: 36 of 36 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.901971171609D+02 0.9019711E+02 0.41E-05 0.46E-07
Stretch = 0.476613485381D+01 0.4766135E+01 0.11E-06 0.24E-07
Bend = 0.455447687902D+02 0.4554477E+02 0.33E-05 0.73E-07
Proper Torsion = -0.267999917496D+00 -0.2679999E+00 0.23E-09 0.85E-09
Out-of-Plane = 0.144308921128D-07 0.1443089E-07 0.76E-16 0.53E-08
Stretch-bend = -0.109621465586D+02 -0.1096215E+02 0.20E-06 0.18E-07
Electrostatic = 0.512397505194D+02 0.5123975E+02 0.61E-06 0.12E-07
Van der Waals = -0.123390540878D+00 -0.1233905E+00 0.40E-09 0.32E-08
Total Energy = 90.197 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FAGZOC,12,12,S,k] FF=mmff 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 = 8 2 2
Numbers of high, medium and low quality bend parameters = 8 2 8
Numbers of high, medium and low quality torsion parameters = 4 0 20
Interactions examined: 54 of 54 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.214308496411D+03 0.2143085E+03 0.95E-05 0.44E-07
Stretch = 0.536900010123D+01 0.5369000E+01 0.33E-06 0.62E-07
Bend = 0.631254729677D+01 0.6312547E+01 0.57E-06 0.90E-07
Proper Torsion = 0.895751632486D+01 0.8957516E+01 0.16E-05 0.17E-06
Out-of-Plane = 0.421937334833D-01 0.4219373E-01 0.41E-08 0.96E-07
Stretch-bend = -0.193302219973D+00 -0.1933038E+00 0.15E-05 0.79E-05
Electrostatic = 0.174710500813D+03 0.1747105E+03 0.58E-05 0.33E-07
Van der Waals = 0.191100403617D+02 0.1911004E+02 0.30E-06 0.16E-07
Total Energy = 214.309 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[FAHPUZ,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 4 has 4 PI electrons
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 6 0
Numbers of high, medium and low quality bend parameters = 42 13 5
Numbers of high, medium and low quality torsion parameters = 56 18 27
Interactions examined: 193 of 193 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.476907956366D+02 -0.4769080E+02 0.79E-05 0.17E-06
Stretch = 0.388180029950D+01 0.3881800E+01 0.36E-06 0.94E-07
Bend = 0.127011083704D+02 0.1270111E+02 0.42E-05 0.33E-06
Proper Torsion = 0.606264927595D+01 0.6062644E+01 0.53E-05 0.87E-06
Out-of-Plane = 0.696385399197D-01 0.6963854E-01 0.45E-08 0.65E-07
Stretch-bend = -0.115240146686D+01 -0.1152401E+01 0.38E-06 0.33E-06
Electrostatic = -0.101599051297D+03 -0.1015991E+03 0.65E-05 0.64E-07
Van der Waals = 0.323454606418D+02 0.3234546E+02 0.17E-05 0.51E-07
Total Energy = -47.691 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FAHSUC,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 5
Numbers of high, medium and low quality bend parameters = 28 0 18
Numbers of high, medium and low quality torsion parameters = 15 0 43
Interactions examined: 131 of 131 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.583521050904D+02 -0.5835210E+02 0.47E-05 0.81E-07
Stretch = 0.204595275176D+01 0.2045953E+01 0.19E-06 0.94E-07
Bend = 0.281371300536D+02 0.2813713E+02 0.31E-05 0.11E-06
Proper Torsion = 0.404279765105D+01 0.4042797E+01 0.10E-05 0.26E-06
Out-of-Plane = -0.800476806969D+00 -0.8004768E+00 0.17E-07 0.22E-07
Stretch-bend = -0.208404757739D+01 -0.2084046E+01 0.15E-05 0.70E-06
Electrostatic = -0.112204101266D+03 -0.1122041E+03 0.30E-06 0.26E-08
Van der Waals = 0.225106401038D+02 0.2251064E+02 0.91E-06 0.41E-07
Total Energy = -58.352 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FAHYUI,23,23,S,k] FF=mmff 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 4
Numbers of high, medium and low quality bend parameters = 27 0 10
Numbers of high, medium and low quality torsion parameters = 24 0 19
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.654336911371D+02 0.6543370E+02 0.94E-05 0.14E-06
Stretch = 0.156520154122D+01 0.1565201E+01 0.14E-06 0.89E-07
Bend = 0.104435817113D+02 0.1044359E+02 0.56E-05 0.54E-06
Proper Torsion = 0.115977799705D+02 0.1159778E+02 0.17E-05 0.14E-06
Out-of-Plane = 0.201114780978D-01 0.2011148E-01 0.11E-08 0.54E-07
Stretch-bend = 0.352374500945D+00 0.3523752E+00 0.68E-06 0.19E-05
Electrostatic = 0.185078761050D+02 0.1850788E+02 0.66E-06 0.36E-07
Van der Waals = 0.229467658300D+02 0.2294677E+02 0.70E-07 0.30E-08
Total Energy = 65.434 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FAHZET,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #5 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
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 0
Numbers of high, medium and low quality bend parameters = 30 9 4
Numbers of high, medium and low quality torsion parameters = 34 6 17
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)= -0.142344742740D+03 -0.1423448E+03 0.92E-06 0.65E-08
Stretch = 0.361811060601D+01 0.3618110E+01 0.19E-06 0.52E-07
Bend = 0.481903789392D+01 0.4819041E+01 0.29E-05 0.60E-06
Proper Torsion = 0.890926847447D+01 0.8909266E+01 0.20E-05 0.22E-06
Out-of-Plane = 0.160191014706D-01 0.1601910E-01 0.11E-08 0.72E-07
Stretch-bend = 0.310043410998D+00 0.3100412E+00 0.22E-05 0.70E-05
Electrostatic = -0.183371644911D+03 -0.1833717E+03 0.18E-05 0.10E-07
Van der Waals = 0.233544226837D+02 0.2335442E+02 0.11E-05 0.46E-07
Total Energy = -142.345 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FAJWIW,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 2
Numbers of high, medium and low quality bend parameters = 18 0 10
Numbers of high, medium and low quality torsion parameters = 8 0 18
Interactions examined: 72 of 72 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.217770637981D+03 -0.2177706E+03 0.81E-05 0.37E-07
Stretch = 0.809093698979D+00 0.8090938E+00 0.74E-07 0.92E-07
Bend = 0.796584490254D+01 0.7965844E+01 0.12E-05 0.15E-06
Proper Torsion = 0.266643759151D+01 0.2666437E+01 0.20E-06 0.77E-07
Out-of-Plane = 0.632484236135D-08 0.6324842E-08 0.66E-16 0.10E-07
Stretch-bend = -0.301488550472D+00 -0.3014883E+00 0.24E-06 0.80E-06
Electrostatic = -0.246310262749D+03 -0.2463103E+03 0.58E-05 0.24E-07
Van der Waals = 0.173997371190D+02 0.1739974E+02 0.71E-06 0.41E-07
Total Energy = -217.771 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[FAMHAC,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- S #1 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 2 2
Numbers of high, medium and low quality bend parameters = 41 1 10
Numbers of high, medium and low quality torsion parameters = 40 1 28
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)= -0.204485700278D+02 -0.2044857E+02 0.17E-05 0.82E-07
Stretch = 0.174880595933D+01 0.1748806E+01 0.79E-07 0.45E-07
Bend = 0.814769320851D+01 0.8147694E+01 0.43E-06 0.52E-07
Proper Torsion = 0.108084514674D+01 0.1080845E+01 0.29E-07 0.27E-07
Out-of-Plane = 0.556760379236D-03 0.5567605E-03 0.30E-10 0.54E-07
Stretch-bend = -0.382551204120D+00 -0.3825509E+00 0.28E-06 0.73E-06
Electrostatic = -0.490287529837D+02 -0.4902876E+02 0.16E-05 0.33E-07
Van der Waals = 0.179848330851D+02 0.1798483E+02 0.32E-06 0.18E-07
Total Energy = -20.449 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FAMYUN,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 1
Numbers of high, medium and low quality bend parameters = 19 0 2
Numbers of high, medium and low quality torsion parameters = 20 0 9
Interactions examined: 62 of 62 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.218854777880D+02 -0.2188548E+02 0.26E-05 0.12E-06
Stretch = 0.100571981844D+00 0.1005720E+00 0.72E-09 0.71E-08
Bend = 0.286914902786D+01 0.2869150E+01 0.66E-06 0.23E-06
Proper Torsion = 0.134730479687D+01 0.1347305E+01 0.95E-07 0.71E-07
Out-of-Plane = 0.203797418242D-08 0.2037974E-08 0.51E-16 0.25E-07
Stretch-bend = -0.156638507661D+00 -0.1566385E+00 0.19E-07 0.12E-06
Electrostatic = -0.280247451129D+02 -0.2802474E+02 0.11E-05 0.39E-07
Van der Waals = 0.197888002388D+01 0.1978880E+01 0.21E-06 0.11E-06
Total Energy = -21.885 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[FAPLUD,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #8 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 2 2
Numbers of high, medium and low quality bend parameters = 11 0 10
Numbers of high, medium and low quality torsion parameters = 10 0 18
Interactions examined: 62 of 62 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.389239884735D+03 -0.3892399E+03 0.17E-04 0.43E-07
Stretch = 0.254910290334D+01 0.2549103E+01 0.12E-06 0.46E-07
Bend = 0.710018741412D+01 0.7100187E+01 0.11E-06 0.16E-07
Proper Torsion = 0.660526549988D+01 0.6605266E+01 0.12E-06 0.18E-07
Out-of-Plane = -0.151956186452D+01 -0.1519562E+01 0.14E-06 0.93E-07
Stretch-bend = 0.425302312556D+00 0.4253022E+00 0.75E-07 0.18E-06
Electrostatic = -0.409007629707D+03 -0.4090076E+03 0.31E-06 0.76E-09
Van der Waals = 0.460744870669D+01 0.4607449E+01 0.13E-06 0.28E-07
Total Energy = -389.240 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[FARMAM,24,24,S,k] FF=mmff 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 6 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 4
Numbers of high, medium and low quality bend parameters = 26 0 18
Numbers of high, medium and low quality torsion parameters = 18 0 50
Interactions examined: 139 of 139 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.153288610855D+02 0.1532886E+02 0.15E-06 0.99E-08
Stretch = 0.359684628480D+01 0.3596847E+01 0.30E-06 0.82E-07
Bend = 0.884701332604D+01 0.8847013E+01 0.15E-06 0.17E-07
Proper Torsion = 0.112999989916D+01 0.1130000E+01 0.23E-07 0.20E-07
Out-of-Plane = 0.329675497869D-08 0.3296755E-08 0.11E-15 0.33E-07
Stretch-bend = -0.137266169609D+01 -0.1372662E+01 0.11E-06 0.77E-07
Electrostatic = -0.204502339785D+02 -0.2045024E+02 0.52E-06 0.25E-07
Van der Waals = 0.235778972468D+02 0.2357790E+02 0.11E-05 0.48E-07
Total Energy = 15.329 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[FARSOG,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 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 = 12 4 8
Numbers of high, medium and low quality bend parameters = 8 0 26
Numbers of high, medium and low quality torsion parameters = 0 0 44
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)= -0.397420360190D+02 -0.3974204E+02 0.11E-05 0.28E-07
Stretch = 0.634446255142D+01 0.6344463E+01 0.80E-06 0.13E-06
Bend = 0.892408377353D+01 0.8924082E+01 0.20E-05 0.22E-06
Proper Torsion = 0.490543530423D+01 0.4905435E+01 0.12E-05 0.24E-06
Out-of-Plane = 0.663719232823D-01 0.6637193E-01 0.56E-08 0.84E-07
Stretch-bend = -0.277809113641D+01 -0.2778090E+01 0.66E-06 0.24E-06
Electrostatic = -0.848456037671D+02 -0.8484560E+02 0.18E-06 0.21E-08
Van der Waals = 0.276413053321D+02 0.2764131E+02 0.13E-05 0.48E-07
Total Energy = -39.742 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FARWEA,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 2 1
Numbers of high, medium and low quality bend parameters = 10 1 5
Numbers of high, medium and low quality torsion parameters = 2 0 12
Interactions examined: 41 of 41 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.610192506252D+02 -0.6101925E+02 0.55E-05 0.90E-07
Stretch = 0.427462780816D+00 0.4274628E+00 0.24E-07 0.57E-07
Bend = 0.806972177587D+01 0.8069722E+01 0.40E-06 0.50E-07
Proper Torsion = 0.875273482919D+01 0.8752735E+01 0.31E-06 0.35E-07
Out-of-Plane = -0.103311784862D+01 -0.1033118E+01 0.77E-07 0.75E-07
Stretch-bend = -0.217629773000D+00 -0.2176292E+00 0.55E-06 0.25E-05
Electrostatic = -0.880432187297D+02 -0.8804322E+02 0.18E-05 0.20E-07
Van der Waals = 0.110247963403D+02 0.1102480E+02 0.15E-06 0.13E-07
Total Energy = -61.019 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[FASGUB,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 3
Numbers of high, medium and low quality bend parameters = 8 0 11
Numbers of high, medium and low quality torsion parameters = 4 0 16
Interactions examined: 53 of 53 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.813685253056D+02 0.8136852E+02 0.27E-05 0.33E-07
Stretch = 0.120130007853D+01 0.1201300E+01 0.17E-06 0.14E-06
Bend = 0.704054318683D+01 0.7040540E+01 0.34E-05 0.49E-06
Proper Torsion = 0.999356724453D+01 0.9993567E+01 0.73E-06 0.73E-07
Out-of-Plane = -0.899281850126D+00 -0.8992818E+00 0.50E-07 0.56E-07
Stretch-bend = 0.238646669368D+00 0.2386465E+00 0.18E-06 0.74E-06
Electrostatic = 0.535675223712D+02 0.5356752E+02 0.22E-05 0.42E-07
Van der Waals = 0.102262276052D+02 0.1022623E+02 0.16E-06 0.15E-07
Total Energy = 81.369 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[FASJIS,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 8 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 3 7
Numbers of high, medium and low quality bend parameters = 43 0 27
Numbers of high, medium and low quality torsion parameters = 30 0 61
Interactions examined: 201 of 201 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.416555623705D+02 0.4165556E+02 0.28E-05 0.68E-07
Stretch = 0.546443425696D+01 0.5464434E+01 0.11E-06 0.20E-07
Bend = 0.122842458875D+02 0.1228425E+02 0.25E-05 0.20E-06
Proper Torsion = 0.397196869994D+01 0.3971968E+01 0.10E-05 0.25E-06
Out-of-Plane = 0.390461360898D-02 0.3904614E-02 0.76E-09 0.19E-06
Stretch-bend = 0.154247299743D+01 0.1542472E+01 0.14E-05 0.88E-06
Electrostatic = -0.895884061592D+01 -0.8958840E+01 0.25E-06 0.27E-07
Van der Waals = 0.273473765311D+02 0.2734738E+02 0.66E-06 0.24E-07
Total Energy = 41.656 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[FATLIV,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 1 7
Numbers of high, medium and low quality bend parameters = 40 0 27
Numbers of high, medium and low quality torsion parameters = 32 0 59
Interactions examined: 195 of 195 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.563549150291D+02 -0.5635491E+02 0.32E-05 0.57E-07
Stretch = 0.216699599562D+01 0.2166996E+01 0.66E-08 0.30E-08
Bend = 0.110910589976D+02 0.1109105E+02 0.41E-05 0.37E-06
Proper Torsion = 0.125050679936D+02 0.1250507E+02 0.27E-05 0.22E-06
Out-of-Plane = -0.202717806631D+00 -0.2027178E+00 0.26E-07 0.13E-06
Stretch-bend = 0.405368126463D+00 0.4053684E+00 0.29E-06 0.72E-06
Electrostatic = -0.107388706099D+03 -0.1073887E+03 0.39E-05 0.37E-07
Van der Waals = 0.250680177631D+02 0.2506802E+02 0.17E-05 0.68E-07
Total Energy = -56.355 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[FAXFUF10,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 3
Numbers of high, medium and low quality bend parameters = 14 0 11
Numbers of high, medium and low quality torsion parameters = 6 0 30
Interactions examined: 77 of 77 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.104904340869D+03 -0.1049043E+03 0.18E-05 0.17E-07
Stretch = 0.630603501077D+00 0.6306035E+00 0.88E-08 0.14E-07
Bend = 0.577507507979D+01 0.5775071E+01 0.49E-05 0.85E-06
Proper Torsion = -0.214799998496D+01 -0.2148000E+01 0.17E-07 0.79E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.186272015040D+00 0.1862725E+00 0.53E-06 0.29E-05
Electrostatic = -0.117016687675D+03 -0.1170167E+03 0.98E-05 0.84E-07
Van der Waals = 0.766839619533D+01 0.7668396E+01 0.68E-06 0.88E-07
Total Energy = -104.904 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[FAXVAB,22,22,S,k] FF=mmff 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 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 = 15 8 0
Numbers of high, medium and low quality bend parameters = 20 18 1
Numbers of high, medium and low quality torsion parameters = 22 23 9
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)= -0.172356499701D+03 -0.1723565E+03 0.86E-05 0.50E-07
Stretch = 0.245252064760D+01 0.2452521E+01 0.20E-06 0.81E-07
Bend = 0.474314136223D+01 0.4743140E+01 0.16E-05 0.34E-06
Proper Torsion = 0.142949218181D+02 0.1429492E+02 0.19E-05 0.13E-06
Out-of-Plane = 0.126461198465D+00 0.1264612E+00 0.20E-07 0.16E-06
Stretch-bend = 0.612006733666D+00 0.6120065E+00 0.25E-06 0.41E-06
Electrostatic = -0.218721082428D+03 -0.2187211E+03 0.22E-05 0.99E-08
Van der Waals = 0.241355309666D+02 0.2413553E+02 0.49E-06 0.20E-07
Total Energy = -172.356 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[FAXVEF,24,24,S,k] FF=mmff 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 = 21 0 3
Numbers of high, medium and low quality bend parameters = 32 0 10
Numbers of high, medium and low quality torsion parameters = 36 0 21
Interactions examined: 123 of 123 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.425188515443D+02 0.4251885E+02 0.31E-05 0.73E-07
Stretch = 0.181999618793D+01 0.1819996E+01 0.50E-07 0.27E-07
Bend = 0.213270032403D+01 0.2132700E+01 0.36E-06 0.17E-06
Proper Torsion = -0.729382543790D+01 -0.7293825E+01 0.29E-06 0.40E-07
Out-of-Plane = 0.351649060087D-02 0.3516491E-02 0.30E-10 0.84E-08
Stretch-bend = 0.548213373538D+00 0.5482132E+00 0.13E-06 0.24E-06
Electrostatic = 0.262648205327D+02 0.2626482E+02 0.23E-05 0.89E-07
Van der Waals = 0.190434300734D+02 0.1904343E+02 0.25E-06 0.13E-07
Total Energy = 42.519 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FAXVIJ,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 2 3
Numbers of high, medium and low quality bend parameters = 29 1 16
Numbers of high, medium and low quality torsion parameters = 15 0 51
Interactions examined: 140 of 140 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.677231856783D+02 0.6772319E+02 0.46E-05 0.68E-07
Stretch = 0.417450126868D+01 0.4174502E+01 0.63E-06 0.15E-06
Bend = 0.611042343218D+01 0.6110426E+01 0.25E-05 0.41E-06
Proper Torsion = 0.663946319552D+01 0.6639463E+01 0.72E-06 0.11E-06
Out-of-Plane = 0.123848715498D-01 0.1238487E-01 0.53E-09 0.43E-07
Stretch-bend = -0.822345470549D+00 -0.8223467E+00 0.13E-05 0.16E-05
Electrostatic = 0.222164455517D+02 0.2221644E+02 0.15E-05 0.69E-07
Van der Waals = 0.293923128292D+02 0.2939231E+02 0.17E-06 0.59E-08
Total Energy = 67.723 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FAZBAJ,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 5 3 3
Numbers of high, medium and low quality bend parameters = 6 1 8
Numbers of high, medium and low quality torsion parameters = 0 0 9
Interactions examined: 35 of 35 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.131475422627D+02 0.1314754E+02 0.69E-05 0.53E-06
Stretch = 0.358384641477D+01 0.3583846E+01 0.84E-07 0.23E-07
Bend = 0.112319827123D+02 0.1123197E+02 0.81E-05 0.72E-06
Proper Torsion = 0.122396213290D-02 0.1223958E-02 0.46E-08 0.38E-05
Out-of-Plane = 0.403002007172D-09 0.4030020E-09 0.13E-16 0.33E-07
Stretch-bend = -0.325459688743D+01 -0.3254596E+01 0.14E-05 0.42E-06
Electrostatic = -0.108070312271D+02 -0.1080703E+02 0.55E-06 0.51E-07
Van der Waals = 0.123921172875D+02 0.1239212E+02 0.74E-06 0.60E-07
Total Energy = 13.148 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FAZKUM,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 1 8 2
Numbers of high, medium and low quality bend parameters = 0 2 16
Numbers of high, medium and low quality torsion parameters = 0 0 16
Interactions examined: 45 of 45 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.358359642390D+02 0.3583597E+02 0.36E-07 0.10E-08
Stretch = 0.466872293023D+01 0.4668723E+01 0.18E-06 0.38E-07
Bend = 0.124988027390D+02 0.1249881E+02 0.23E-05 0.18E-06
Proper Torsion = 0.141859857195D-10 0.0000000E+00 0.14E-10 2.0
Out-of-Plane = 0.321773698536D-11 0.3217737E-11 0.72E-19 0.22E-07
Stretch-bend = -0.347463021263D+01 -0.3474632E+01 0.21E-05 0.59E-06
Electrostatic = 0.137409157651D+02 0.1374092E+02 0.47E-06 0.34E-07
Van der Waals = 0.840215301727D+01 0.8402153E+01 0.21E-08 0.25E-09
Total Energy = 35.836 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[FBATNB,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 6 4
Numbers of high, medium and low quality bend parameters = 34 3 17
Numbers of high, medium and low quality torsion parameters = 32 0 41
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.112609487415D+03 0.1126095E+03 0.56E-05 0.50E-07
Stretch = 0.486268481491D+01 0.4862684E+01 0.10E-05 0.21E-06
Bend = 0.152610759189D+02 0.1526107E+02 0.47E-05 0.31E-06
Proper Torsion = 0.246307870187D+02 0.2463079E+02 0.12E-06 0.50E-08
Out-of-Plane = -0.408671566405D+00 -0.4086716E+00 0.38E-07 0.94E-07
Stretch-bend = 0.231257807861D+01 0.2312579E+01 0.11E-05 0.47E-06
Electrostatic = 0.268278328538D+02 0.2682783E+02 0.16E-05 0.59E-07
Van der Waals = 0.391232002966D+02 0.3912320E+02 0.83E-06 0.21E-07
Total Energy = 112.609 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[FECXEQ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 1
Numbers of high, medium and low quality bend parameters = 33 0 7
Numbers of high, medium and low quality torsion parameters = 22 0 24
Interactions examined: 110 of 110 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.897355485987D+02 0.8973555E+02 0.13E-05 0.15E-07
Stretch = 0.205659837223D+01 0.2056598E+01 0.53E-07 0.26E-07
Bend = 0.997005791390D+01 0.9970057E+01 0.14E-05 0.14E-06
Proper Torsion = 0.955769457979D+01 0.9557693E+01 0.11E-05 0.11E-06
Out-of-Plane = -0.873468485432D-01 -0.8734687E-01 0.18E-07 0.21E-06
Stretch-bend = 0.719592989962D+00 0.7195932E+00 0.18E-06 0.25E-06
Electrostatic = 0.469526408579D+02 0.4695264E+02 0.41E-05 0.88E-07
Van der Waals = 0.205663107335D+02 0.2056631E+02 0.15E-06 0.72E-08
Total Energy = 89.736 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FEGSEP,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 4 0
Numbers of high, medium and low quality bend parameters = 21 10 1
Numbers of high, medium and low quality torsion parameters = 24 10 15
Interactions examined: 99 of 99 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.825208290095D+02 -0.8252082E+02 0.84E-05 0.10E-06
Stretch = 0.112602396265D+01 0.1126024E+01 0.45E-07 0.40E-07
Bend = 0.129827084617D+02 0.1298271E+02 0.24E-05 0.18E-06
Proper Torsion = -0.214260507358D+02 -0.2142605E+02 0.55E-06 0.26E-07
Out-of-Plane = -0.870043516227D+00 -0.8700436E+00 0.60E-07 0.68E-07
Stretch-bend = -0.986325468455D+00 -0.9863244E+00 0.10E-05 0.11E-05
Electrostatic = -0.739926458133D+02 -0.7399265E+02 0.55E-06 0.74E-08
Van der Waals = 0.645504099936D+00 0.6455040E+00 0.10E-06 0.16E-06
Total Energy = -82.521 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[FEHDAX,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 3
Numbers of high, medium and low quality bend parameters = 11 0 13
Numbers of high, medium and low quality torsion parameters = 2 0 30
Interactions examined: 70 of 70 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.176529497600D+02 -0.1765295E+02 0.24E-05 0.14E-06
Stretch = 0.307692011138D+01 0.3076921E+01 0.40E-06 0.13E-06
Bend = 0.131569571767D+02 0.1315695E+02 0.81E-05 0.62E-06
Proper Torsion = 0.462946002138D+01 0.4629460E+01 0.64E-06 0.14E-06
Out-of-Plane = -0.218648837960D+00 -0.2186488E+00 0.19E-08 0.89E-08
Stretch-bend = -0.281307197867D+01 -0.2813070E+01 0.17E-05 0.60E-06
Electrostatic = -0.373587332827D+02 -0.3735873E+02 0.85E-06 0.23E-07
Van der Waals = 0.187416702990D+01 0.1874167E+01 0.55E-07 0.29E-07
Total Energy = -17.653 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FEJJEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 4
Numbers of high, medium and low quality bend parameters = 28 0 15
Numbers of high, medium and low quality torsion parameters = 31 0 28
Interactions examined: 128 of 128 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.365242857114D+01 0.3652431E+01 0.27E-05 0.73E-06
Stretch = 0.206784871667D+01 0.2067849E+01 0.34E-07 0.17E-07
Bend = 0.315669463857D+01 0.3156696E+01 0.17E-05 0.53E-06
Proper Torsion = 0.539115429884D+01 0.5391154E+01 0.49E-06 0.90E-07
Out-of-Plane = -0.247630238196D+01 -0.2476302E+01 0.47E-06 0.19E-06
Stretch-bend = -0.197961951215D+00 -0.1979619E+00 0.84E-07 0.43E-06
Electrostatic = -0.217518513185D+02 -0.2175185E+02 0.12E-05 0.55E-07
Van der Waals = 0.174628465688D+02 0.1746285E+02 0.19E-06 0.11E-07
Total Energy = 3.652 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[FEJKIO,38,38,S,k] FF=mmff 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
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 38 0 2
Numbers of high, medium and low quality bend parameters = 72 0 12
Numbers of high, medium and low quality torsion parameters = 56 0 82
Interactions examined: 262 of 262 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.198607779840D+03 0.1986078E+03 0.70E-05 0.35E-07
Stretch = 0.445588189464D+01 0.4455882E+01 0.18E-06 0.40E-07
Bend = 0.599115861043D+01 0.5991162E+01 0.32E-05 0.54E-06
Proper Torsion = 0.681656143383D+01 0.6816558E+01 0.31E-05 0.45E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.140256738270D+01 0.1402568E+01 0.48E-06 0.34E-06
Electrostatic = 0.165759397950D+03 0.1657594E+03 0.15E-05 0.88E-08
Van der Waals = 0.141822125693D+02 0.1418221E+02 0.26E-06 0.18E-07
Total Energy = 198.608 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[FELYIE,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 2
Numbers of high, medium and low quality bend parameters = 27 0 5
Numbers of high, medium and low quality torsion parameters = 23 0 19
Interactions examined: 94 of 94 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.173221767647D+02 0.1732218E+02 0.11E-05 0.65E-07
Stretch = 0.916368496805D+00 0.9163686E+00 0.47E-07 0.52E-07
Bend = 0.281663718131D+01 0.2816638E+01 0.13E-05 0.46E-06
Proper Torsion = -0.265629775752D+01 -0.2656298E+01 0.74E-07 0.28E-07
Out-of-Plane = 0.586205580025D-03 0.5862056E-03 0.48E-10 0.81E-07
Stretch-bend = 0.282266531288D+00 0.2822670E+00 0.47E-06 0.17E-05
Electrostatic = 0.586219275037D+01 0.5862193E+01 0.12E-06 0.20E-07
Van der Waals = 0.101004233568D+02 0.1010042E+02 0.46E-06 0.45E-07
Total Energy = 17.322 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FELYUQ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 1
Numbers of high, medium and low quality bend parameters = 36 0 4
Numbers of high, medium and low quality torsion parameters = 39 0 11
Interactions examined: 115 of 115 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.682231206330D+02 0.6822312E+02 0.66E-05 0.97E-07
Stretch = 0.284969146470D+01 0.2849691E+01 0.31E-06 0.11E-06
Bend = 0.711523655748D+01 0.7115236E+01 0.75E-06 0.11E-06
Proper Torsion = 0.892235289970D+00 0.8922336E+00 0.17E-05 0.19E-05
Out-of-Plane = -0.545774653341D-01 -0.5457746E-01 0.67E-08 0.12E-06
Stretch-bend = 0.111650573280D+01 0.1116505E+01 0.94E-06 0.85E-06
Electrostatic = 0.262792915515D+02 0.2627929E+02 0.23E-05 0.88E-07
Van der Waals = 0.300247375019D+02 0.3002474E+02 0.81E-06 0.27E-07
Total Energy = 68.223 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FEMGEJ,25,25,S,k] FF=mmff 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 = 23 0 3
Numbers of high, medium and low quality bend parameters = 35 0 16
Numbers of high, medium and low quality torsion parameters = 32 0 50
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.198906863246D+02 0.1989068E+02 0.98E-05 0.49E-06
Stretch = 0.171174345128D+01 0.1711744E+01 0.14E-06 0.83E-07
Bend = 0.117230546301D+02 0.1172305E+02 0.93E-05 0.79E-06
Proper Torsion = -0.399497288400D+01 -0.3994973E+01 0.60E-07 0.15E-07
Out-of-Plane = 0.549887866457D-02 0.5498878E-02 0.47E-09 0.86E-07
Stretch-bend = -0.686291581358D+00 -0.6862905E+00 0.11E-05 0.16E-05
Electrostatic = 0.153379461734D+00 0.1533795E+00 0.65E-08 0.43E-07
Van der Waals = 0.109782743682D+02 0.1097827E+02 0.23E-07 0.21E-08
Total Energy = 19.891 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FENCOQ,18,18,S,k] FF=mmff 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 = 12 0 6
Numbers of high, medium and low quality bend parameters = 11 0 17
Numbers of high, medium and low quality torsion parameters = 0 0 32
Interactions examined: 78 of 78 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.417170317435D+02 0.4171703E+02 0.16E-05 0.39E-07
Stretch = 0.839174115753D+00 0.8391742E+00 0.24E-07 0.29E-07
Bend = 0.408739964030D+01 0.4087401E+01 0.80E-06 0.19E-06
Proper Torsion = 0.238872127120D+01 0.2388721E+01 0.44E-07 0.18E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.244650083694D+00 0.2446509E+00 0.79E-06 0.32E-05
Electrostatic = 0.251822872371D+02 0.2518229E+02 0.21E-07 0.83E-09
Van der Waals = 0.897479939545D+01 0.8974799E+01 0.24E-06 0.27E-07
Total Energy = 41.717 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[FENHAH,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 2
Numbers of high, medium and low quality bend parameters = 18 0 9
Numbers of high, medium and low quality torsion parameters = 8 0 21
Interactions examined: 73 of 73 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.352323978763D+02 0.3523240E+02 0.11E-05 0.32E-07
Stretch = 0.998902198022D+00 0.9989024E+00 0.18E-06 0.18E-06
Bend = 0.145633853945D+01 0.1456338E+01 0.13E-06 0.92E-07
Proper Torsion = -0.185926038088D+01 -0.1859261E+01 0.42E-06 0.22E-06
Out-of-Plane = -0.144844023937D+00 -0.1448440E+00 0.16E-07 0.11E-06
Stretch-bend = 0.104903538011D-01 0.1048977E-01 0.58E-06 0.56E-04
Electrostatic = 0.301683571729D+02 0.3016836E+02 0.12E-05 0.41E-07
Van der Waals = 0.460241401695D+01 0.4602414E+01 0.36E-06 0.79E-07
Total Energy = 35.232 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[FENJIR,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 1
Numbers of high, medium and low quality bend parameters = 56 0 5
Numbers of high, medium and low quality torsion parameters = 58 0 28
Interactions examined: 179 of 179 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.211971775148D+02 -0.2119718E+02 0.37E-06 0.18E-07
Stretch = 0.605290536414D+01 0.6052906E+01 0.20E-06 0.32E-07
Bend = 0.244925924460D+02 0.2449260E+02 0.32E-05 0.13E-06
Proper Torsion = 0.112477808506D+02 0.1124778E+02 0.29E-05 0.26E-06
Out-of-Plane = -0.259393930745D+01 -0.2593940E+01 0.24E-06 0.91E-07
Stretch-bend = -0.271349486685D+01 -0.2713496E+01 0.63E-06 0.23E-06
Electrostatic = -0.802989065918D+02 -0.8029890E+02 0.22E-05 0.27E-07
Van der Waals = 0.226158845905D+02 0.2261588E+02 0.19E-06 0.84E-08
Total Energy = -21.197 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[FENJOX,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 0 2
Numbers of high, medium and low quality bend parameters = 55 0 7
Numbers of high, medium and low quality torsion parameters = 53 0 25
Interactions examined: 174 of 174 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.249167591415D+01 0.2491672E+01 0.39E-05 0.16E-05
Stretch = 0.408201783069D+01 0.4082018E+01 0.54E-06 0.13E-06
Bend = 0.118562210446D+02 0.1185622E+02 0.46E-05 0.39E-06
Proper Torsion = 0.305969767594D+01 0.3059698E+01 0.48E-07 0.16E-07
Out-of-Plane = -0.255191385009D+00 -0.2551914E+00 0.74E-09 0.29E-08
Stretch-bend = 0.110879423251D+01 0.1108793E+01 0.12E-05 0.11E-05
Electrostatic = -0.452242957594D+02 -0.4522430E+02 0.81E-06 0.18E-07
Van der Waals = 0.278644322748D+02 0.2786443E+02 0.89E-06 0.32E-07
Total Energy = 2.492 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[FENJUD,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 1
Numbers of high, medium and low quality bend parameters = 53 0 2
Numbers of high, medium and low quality torsion parameters = 74 0 13
Interactions examined: 171 of 171 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.139036563049D+02 -0.1390366E+02 0.16E-05 0.12E-06
Stretch = 0.157340893914D+01 0.1573409E+01 0.97E-07 0.62E-07
Bend = 0.115669208380D+02 0.1156692E+02 0.25E-05 0.21E-06
Proper Torsion = 0.401220460008D+01 0.4012206E+01 0.52E-06 0.13E-06
Out-of-Plane = -0.232909685703D-01 -0.2329097E-01 0.10E-08 0.43E-07
Stretch-bend = -0.297369485947D+00 -0.2973696E+00 0.84E-07 0.28E-06
Electrostatic = -0.409584174033D+02 -0.4095842E+02 0.24E-05 0.59E-07
Van der Waals = 0.102228871757D+02 0.1022289E+02 0.14E-06 0.13E-07
Total Energy = -13.904 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[FENNUH,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 2 0
Numbers of high, medium and low quality bend parameters = 25 1 8
Numbers of high, medium and low quality torsion parameters = 0 0 34
Interactions examined: 88 of 88 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.445368122079D+02 -0.4453681E+02 0.38E-06 0.85E-08
Stretch = 0.833486208952D+00 0.8334862E+00 0.96E-08 0.11E-07
Bend = 0.127598272344D+01 0.1275983E+01 0.61E-06 0.48E-06
Proper Torsion = 0.154155498389D+02 0.1541555E+02 0.39E-06 0.25E-07
Out-of-Plane = -0.386862113907D+00 -0.3868622E+00 0.15E-07 0.39E-07
Stretch-bend = 0.326871902377D+00 0.3268717E+00 0.24E-06 0.73E-06
Electrostatic = -0.790088169736D+02 -0.7900882E+02 0.26E-05 0.33E-07
Van der Waals = 0.170069762060D+02 0.1700698E+02 0.10E-05 0.61E-07
Total Energy = -44.537 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[FENYIG,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 2 1
Numbers of high, medium and low quality bend parameters = 58 0 10
Numbers of high, medium and low quality torsion parameters = 70 0 27
Interactions examined: 202 of 202 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.123649902313D+02 0.1236499E+02 0.48E-05 0.39E-06
Stretch = 0.429552293853D+01 0.4295523E+01 0.25E-06 0.58E-07
Bend = 0.279733929796D+02 0.2797339E+02 0.62E-05 0.22E-06
Proper Torsion = -0.116587457431D+01 -0.1165873E+01 0.18E-05 0.15E-05
Out-of-Plane = -0.207299395396D+01 -0.2072994E+01 0.20E-06 0.96E-07
Stretch-bend = -0.666751757595D+00 -0.6667531E+00 0.13E-05 0.19E-05
Electrostatic = -0.339058447017D+02 -0.3390585E+02 0.94E-06 0.28E-07
Van der Waals = 0.179075393007D+02 0.1790754E+02 0.67E-07 0.37E-08
Total Energy = 12.365 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[FEPWAY,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 2 2
Numbers of high, medium and low quality bend parameters = 8 1 9
Numbers of high, medium and low quality torsion parameters = 3 0 15
Interactions examined: 48 of 48 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.136464168824D+03 -0.1364642E+03 0.35E-05 0.26E-07
Stretch = 0.413742775610D+00 0.4137428E+00 0.35E-07 0.84E-07
Bend = 0.948503941400D+01 0.9485038E+01 0.16E-05 0.17E-06
Proper Torsion = 0.964999976496D+00 0.9650000E+00 0.27E-08 0.28E-08
Out-of-Plane = 0.214513893069D-08 0.2145139E-08 0.25E-15 0.12E-06
Stretch-bend = -0.682095601418D+00 -0.6820957E+00 0.11E-06 0.15E-06
Electrostatic = -0.156541767064D+03 -0.1565418E+03 0.38E-05 0.24E-07
Van der Waals = 0.989591167310D+01 0.9895912E+01 0.46E-06 0.46E-07
Total Energy = -136.464 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FEPWOM,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 2 2
Numbers of high, medium and low quality bend parameters = 8 0 8
Numbers of high, medium and low quality torsion parameters = 5 0 10
Interactions examined: 42 of 42 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.151994669243D+02 -0.1519947E+02 0.12E-05 0.77E-07
Stretch = 0.664481843193D+00 0.6644818E+00 0.25E-07 0.37E-07
Bend = 0.220953954144D+01 0.2209540E+01 0.59E-06 0.27E-06
Proper Torsion = -0.107013098968D+01 -0.1070131E+01 0.16E-06 0.15E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.404397346841D+00 0.4043973E+00 0.82E-08 0.20E-07
Electrostatic = -0.218435525064D+02 -0.2184355E+02 0.87E-06 0.40E-07
Van der Waals = 0.443579784028D+01 0.4435798E+01 0.15E-06 0.34E-07
Total Energy = -15.199 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[FESCAH,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 0 0
Numbers of high, medium and low quality bend parameters = 12 0 0
Numbers of high, medium and low quality torsion parameters = 12 0 0
Interactions examined: 33 of 33 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.665984983364D+02 -0.6659850E+02 0.48E-05 0.72E-07
Stretch = 0.118216497819D+00 0.1182165E+00 0.56E-08 0.47E-07
Bend = 0.656316164328D+00 0.6563156E+00 0.54E-06 0.82E-06
Proper Torsion = 0.267000187703D+00 0.2670003E+00 0.13E-06 0.49E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.956481933933D-01 -0.9564765E-01 0.55E-06 0.57E-05
Electrostatic = -0.767363037442D+02 -0.7673631E+02 0.15E-05 0.19E-07
Van der Waals = 0.919192075142D+01 0.9191920E+01 0.47E-06 0.51E-07
Total Energy = -66.599 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FESMIZ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 1
Numbers of high, medium and low quality bend parameters = 35 0 4
Numbers of high, medium and low quality torsion parameters = 32 0 18
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.700362774971D+02 0.7003628E+02 0.27E-06 0.39E-08
Stretch = 0.335340959287D+01 0.3353409E+01 0.30E-06 0.90E-07
Bend = 0.510178776308D+01 0.5101788E+01 0.20E-06 0.38E-07
Proper Torsion = 0.606909011537D+01 0.6069091E+01 0.73E-06 0.12E-06
Out-of-Plane = -0.926201467497D+00 -0.9262015E+00 0.48E-08 0.51E-08
Stretch-bend = 0.623965741265D-01 0.6239602E-01 0.55E-06 0.89E-05
Electrostatic = 0.314165655967D+02 0.3141657E+02 0.66E-06 0.21E-07
Van der Waals = 0.249592293225D+02 0.2495923E+02 0.81E-06 0.32E-07
Total Energy = 70.036 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FETRUR,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
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 = 45 0 6
Numbers of high, medium and low quality torsion parameters = 54 0 27
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)= -0.433937223681D+03 -0.4339372E+03 0.17E-05 0.38E-08
Stretch = 0.377192932222D+00 0.3771930E+00 0.42E-07 0.11E-06
Bend = 0.486452334294D+01 0.4864522E+01 0.14E-05 0.28E-06
Proper Torsion = -0.411557700792D+01 -0.4115578E+01 0.69E-06 0.17E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.555988251573D-02 0.5560110E-02 0.23E-06 0.41E-04
Electrostatic = -0.476685617293D+03 -0.4766856E+03 0.94E-05 0.20E-07
Van der Waals = 0.416166944629D+02 0.4161670E+02 0.94E-06 0.23E-07
Total Energy = -433.937 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[FETWOQ,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 1
Numbers of high, medium and low quality bend parameters = 53 0 9
Numbers of high, medium and low quality torsion parameters = 60 0 47
Interactions examined: 201 of 201 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.164390496075D+02 -0.1643904E+02 0.47E-05 0.28E-06
Stretch = 0.178508525881D+01 0.1785085E+01 0.18E-06 0.99E-07
Bend = 0.996779117529D+01 0.9967795E+01 0.42E-05 0.42E-06
Proper Torsion = 0.134204595358D+02 0.1342046E+02 0.21E-06 0.16E-07
Out-of-Plane = 0.325691042035D-01 0.3256911E-01 0.13E-08 0.39E-07
Stretch-bend = -0.612737398297D+00 -0.6127363E+00 0.11E-05 0.17E-05
Electrostatic = -0.514200737298D+02 -0.5142007E+02 0.31E-05 0.60E-07
Van der Waals = 0.103878564465D+02 0.1038786E+02 0.37E-07 0.36E-08
Total Energy = -16.439 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FEVNUP,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 1
Numbers of high, medium and low quality bend parameters = 26 0 6
Numbers of high, medium and low quality torsion parameters = 22 0 22
Interactions examined: 95 of 95 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.299278075819D+02 -0.2992781E+02 0.12E-05 0.39E-07
Stretch = 0.126131803141D+01 0.1261318E+01 0.56E-07 0.45E-07
Bend = 0.811716318427D+01 0.8117161E+01 0.24E-05 0.29E-06
Proper Torsion = 0.323701616208D+01 0.3237016E+01 0.20E-06 0.62E-07
Out-of-Plane = -0.407225207315D+00 -0.4072252E+00 0.16E-07 0.39E-07
Stretch-bend = 0.640502836699D+00 0.6405028E+00 0.15E-06 0.23E-06
Electrostatic = -0.616895452742D+02 -0.6168955E+02 0.60E-06 0.97E-08
Van der Waals = 0.189129626852D+02 0.1891296E+02 0.73E-06 0.38E-07
Total Energy = -29.928 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FEYLUQ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 4 4
Numbers of high, medium and low quality bend parameters = 14 2 17
Numbers of high, medium and low quality torsion parameters = 4 0 43
Interactions examined: 100 of 100 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.732418663305D+02 -0.7324187E+02 0.73E-06 0.10E-07
Stretch = 0.117293352798D+01 0.1172934E+01 0.17E-06 0.14E-06
Bend = 0.731840735345D+01 0.7318407E+01 0.77E-06 0.11E-06
Proper Torsion = 0.865829003142D+01 0.8658287E+01 0.30E-05 0.34E-06
Out-of-Plane = -0.147948046765D+00 -0.1479480E+00 0.35E-07 0.24E-06
Stretch-bend = 0.485705542652D+00 0.4857045E+00 0.11E-05 0.22E-05
Electrostatic = -0.117283855140D+03 -0.1172839E+03 0.35E-05 0.30E-07
Van der Waals = 0.265546004008D+02 0.2655460E+02 0.64E-06 0.24E-07
Total Energy = -73.242 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[FEZPOP,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 0 5
Numbers of high, medium and low quality bend parameters = 2 0 10
Numbers of high, medium and low quality torsion parameters = 0 0 12
Interactions examined: 33 of 33 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.120616295444D+01 0.1206163E+01 0.21E-06 0.18E-06
Stretch = 0.995469755769D+00 0.9954698E+00 0.53E-07 0.53E-07
Bend = 0.701507918000D+01 0.7015079E+01 0.64E-06 0.91E-07
Proper Torsion = 0.836808692729D+00 0.8368081E+00 0.67E-06 0.80E-06
Out-of-Plane = -0.406223339700D+00 -0.4062234E+00 0.13E-07 0.31E-07
Stretch-bend = -0.986244197874D+00 -0.9862437E+00 0.47E-06 0.48E-06
Electrostatic = -0.140715672014D+02 -0.1407157E+02 0.33E-06 0.24E-07
Van der Waals = 0.782284006487D+01 0.7822840E+01 0.33E-06 0.42E-07
Total Energy = 1.206 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[FEZRUX,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 8 PI electrons
SUBRING 2 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 3
Numbers of high, medium and low quality bend parameters = 36 0 14
Numbers of high, medium and low quality torsion parameters = 34 0 36
Interactions examined: 151 of 151 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.399099046336D+02 0.3990990E+02 0.12E-04 0.29E-06
Stretch = 0.274161829773D+01 0.2741618E+01 0.38E-06 0.14E-06
Bend = 0.897857784043D+01 0.8978568E+01 0.98E-05 0.11E-05
Proper Torsion = 0.992455563290D+01 0.9924558E+01 0.21E-05 0.21E-06
Out-of-Plane = -0.367506023404D+00 -0.3675060E+00 0.38E-08 0.10E-07
Stretch-bend = 0.501824089096D+00 0.5018249E+00 0.77E-06 0.15E-05
Electrostatic = -0.182864718396D+02 -0.1828647E+02 0.14E-05 0.78E-07
Van der Waals = 0.364173066364D+02 0.3641730E+02 0.16E-05 0.45E-07
Total Energy = 39.910 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[FIBLIL,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 2 1
Numbers of high, medium and low quality bend parameters = 45 1 6
Numbers of high, medium and low quality torsion parameters = 56 0 18
Interactions examined: 156 of 156 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.867884534915D+02 0.8678845E+02 0.13E-05 0.15E-07
Stretch = 0.359796145023D+01 0.3597961E+01 0.24E-07 0.68E-08
Bend = 0.624313178899D+01 0.6243130E+01 0.25E-05 0.41E-06
Proper Torsion = 0.289286043979D+01 0.2892864E+01 0.31E-05 0.11E-05
Out-of-Plane = -0.413951603403D+01 -0.4139516E+01 0.32E-06 0.77E-07
Stretch-bend = 0.125525775378D+01 0.1255257E+01 0.62E-06 0.50E-06
Electrostatic = 0.435512051857D+02 0.4355120E+02 0.50E-06 0.12E-07
Van der Waals = 0.333875529070D+02 0.3338755E+02 0.13E-05 0.38E-07
Total Energy = 86.788 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FICDOK,18,18,S,k] FF=mmff 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 = 14 2 2
Numbers of high, medium and low quality bend parameters = 21 1 7
Numbers of high, medium and low quality torsion parameters = 10 0 21
Interactions examined: 78 of 78 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.876920436961D+02 0.8769205E+02 0.11E-04 0.13E-06
Stretch = 0.628048933155D+00 0.6280489E+00 0.36E-07 0.58E-07
Bend = 0.746277939117D+01 0.7462787E+01 0.78E-05 0.10E-05
Proper Torsion = 0.445719702083D+01 0.4457197E+01 0.79E-06 0.18E-06
Out-of-Plane = 0.810415024554D-02 0.8104151E-02 0.87E-09 0.11E-06
Stretch-bend = 0.487201398818D+00 0.4872018E+00 0.41E-06 0.84E-06
Electrostatic = 0.666729154285D+02 0.6667291E+02 0.28E-05 0.42E-07
Van der Waals = 0.797579737348D+01 0.7975797E+01 0.67E-06 0.85E-07
Total Energy = 87.692 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[FIFGUW,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 2 5
Numbers of high, medium and low quality bend parameters = 46 4 20
Numbers of high, medium and low quality torsion parameters = 51 3 51
Interactions examined: 210 of 210 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.418148964555D+02 0.4181490E+02 0.83E-06 0.20E-07
Stretch = 0.348529601942D+01 0.3485296E+01 0.25E-06 0.71E-07
Bend = 0.705745330075D+01 0.7057449E+01 0.40E-05 0.56E-06
Proper Torsion = 0.859841978867D+01 0.8598420E+01 0.35E-06 0.41E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.356929002132D+00 -0.3569278E+00 0.12E-05 0.34E-05
Electrostatic = 0.295368394507D+01 0.2953684E+01 0.92E-07 0.31E-07
Van der Waals = 0.200769724037D+02 0.2007697E+02 0.13E-05 0.67E-07
Total Energy = 41.815 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[FIGYID,11,11,S,k] FF=mmff 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 = 10 0 1
Numbers of high, medium and low quality bend parameters = 16 0 5
Numbers of high, medium and low quality torsion parameters = 0 0 30
Interactions examined: 62 of 62 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.404372409629D+01 -0.4043724E+01 0.51E-06 0.13E-06
Stretch = 0.209731559988D-01 0.2097316E-01 0.72E-09 0.35E-07
Bend = 0.157168213546D+00 0.1571690E+00 0.80E-06 0.51E-05
Proper Torsion = 0.532834988072D+01 0.5328350E+01 0.19E-06 0.35E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.131023597067D-01 -0.1310244E-01 0.75E-07 0.57E-05
Electrostatic = -0.103458920254D+02 -0.1034589E+02 0.73E-07 0.70E-08
Van der Waals = 0.808779038579D+00 0.8087791E+00 0.22E-07 0.28E-07
Total Energy = -4.044 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[FIHXID,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 2
Numbers of high, medium and low quality bend parameters = 49 0 8
Numbers of high, medium and low quality torsion parameters = 65 0 21
Interactions examined: 176 of 176 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.369049787912D+02 -0.3690499E+02 0.47E-05 0.13E-06
Stretch = 0.205784759022D+01 0.2057848E+01 0.15E-06 0.72E-07
Bend = 0.956226516518D+01 0.9562263E+01 0.26E-05 0.28E-06
Proper Torsion = 0.146149324364D+02 0.1461492E+02 0.90E-05 0.61E-06
Out-of-Plane = 0.148784570423D-01 0.1487846E-01 0.56E-09 0.38E-07
Stretch-bend = 0.337182661954D+00 0.3371831E+00 0.49E-06 0.14E-05
Electrostatic = -0.873508663048D+02 -0.8735086E+02 0.57E-05 0.65E-07
Van der Waals = 0.238587812028D+02 0.2385878E+02 0.61E-06 0.26E-07
Total Energy = -36.905 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FIKJAK,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 9 1
Numbers of high, medium and low quality bend parameters = 20 0 18
Numbers of high, medium and low quality torsion parameters = 16 0 31
Interactions examined: 108 of 108 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.427922037109D+02 0.4279220E+02 0.17E-05 0.40E-07
Stretch = 0.482109802213D+01 0.4821098E+01 0.17E-06 0.36E-07
Bend = 0.670820423180D+01 0.6708200E+01 0.43E-05 0.63E-06
Proper Torsion = -0.219337270870D+01 -0.2193373E+01 0.49E-06 0.23E-06
Out-of-Plane = -0.508358575976D+00 -0.5083585E+00 0.38E-07 0.74E-07
Stretch-bend = -0.773305579323D+00 -0.7733038E+00 0.18E-05 0.23E-05
Electrostatic = 0.136157252913D+02 0.1361572E+02 0.73E-06 0.53E-07
Van der Waals = 0.211222130297D+02 0.2112221E+02 0.16E-05 0.74E-07
Total Energy = 42.792 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FIKZOO10,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 4
Numbers of high, medium and low quality bend parameters = 21 0 10
Numbers of high, medium and low quality torsion parameters = 27 0 17
Interactions examined: 95 of 95 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.115480237092D+02 0.1154803E+02 0.52E-05 0.45E-06
Stretch = 0.180040375250D+01 0.1800404E+01 0.38E-07 0.21E-07
Bend = 0.849985350311D+01 0.8499860E+01 0.54E-05 0.63E-06
Proper Torsion = 0.408854104302D+01 0.4088542E+01 0.12E-07 0.30E-08
Out-of-Plane = -0.184360140081D-02 -0.1843602E-02 0.41E-09 0.22E-06
Stretch-bend = -0.627693671133D+00 -0.6276945E+00 0.76E-06 0.12E-05
Electrostatic = -0.175121334346D+02 -0.1751213E+02 0.79E-06 0.45E-07
Van der Waals = 0.153008961178D+02 0.1530090E+02 0.53E-06 0.34E-07
Total Energy = 11.548 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FILGEM,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 1 2
Numbers of high, medium and low quality bend parameters = 33 0 8
Numbers of high, medium and low quality torsion parameters = 27 0 27
Interactions examined: 121 of 121 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.173794176484D+02 0.1737942E+02 0.23E-06 0.13E-07
Stretch = 0.207285089493D+01 0.2072851E+01 0.48E-07 0.23E-07
Bend = 0.430394206012D+01 0.4303943E+01 0.11E-05 0.25E-06
Proper Torsion = 0.800299966814D+01 0.8002999E+01 0.36E-06 0.45E-07
Out-of-Plane = 0.229485809414D-02 0.2294858E-02 0.12E-09 0.54E-07
Stretch-bend = 0.329308688403D+00 0.3293086E+00 0.89E-07 0.27E-06
Electrostatic = -0.263980195050D+02 -0.2639802E+02 0.16E-05 0.61E-07
Van der Waals = 0.290660409837D+02 0.2906604E+02 0.94E-06 0.33E-07
Total Energy = 17.379 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[FILNOD,24,24,S,k] FF=mmff 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 = 22 1 2
Numbers of high, medium and low quality bend parameters = 35 0 8
Numbers of high, medium and low quality torsion parameters = 45 0 19
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)= 0.576816418820D+02 0.5768164E+02 0.13E-05 0.22E-07
Stretch = 0.252910384595D+01 0.2529104E+01 0.33E-06 0.13E-06
Bend = 0.829670623094D+01 0.8296704E+01 0.29E-05 0.35E-06
Proper Torsion = 0.668790611681D+00 0.6687906E+00 0.92E-07 0.14E-06
Out-of-Plane = 0.155474325089D-01 0.1554744E-01 0.42E-08 0.27E-06
Stretch-bend = -0.340256681474D-01 -0.3402538E-01 0.29E-06 0.86E-05
Electrostatic = 0.264979146906D+02 0.2649792E+02 0.58E-06 0.22E-07
Van der Waals = 0.197076047384D+02 0.1970761E+02 0.62E-06 0.32E-07
Total Energy = 57.682 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FINBIN,23,23,S,k] FF=mmff 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 = 18 3 3
Numbers of high, medium and low quality bend parameters = 27 3 15
Numbers of high, medium and low quality torsion parameters = 9 0 51
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)= 0.749503156359D+02 0.7495031E+02 0.59E-05 0.78E-07
Stretch = 0.119573683638D+02 0.1195737E+02 0.14E-05 0.12E-06
Bend = 0.176221953669D+02 0.1762220E+02 0.83E-06 0.47E-07
Proper Torsion = 0.469674884794D+01 0.4696748E+01 0.59E-06 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.608623143611D+01 -0.6086235E+01 0.31E-05 0.51E-06
Electrostatic = 0.173363298282D+02 0.1733633E+02 0.13E-05 0.76E-07
Van der Waals = 0.294239046652D+02 0.2942390E+02 0.25E-06 0.84E-08
Total Energy = 74.950 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[FINPEX,22,22,S,k] FF=mmff 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 = 21 0 1
Numbers of high, medium and low quality bend parameters = 31 0 10
Numbers of high, medium and low quality torsion parameters = 41 0 24
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)= 0.160801333266D+01 0.1608013E+01 0.89E-06 0.56E-06
Stretch = 0.189079870725D+01 0.1890799E+01 0.10E-06 0.53E-07
Bend = 0.295812472474D+01 0.2958124E+01 0.13E-05 0.43E-06
Proper Torsion = 0.835883698041D+01 0.8358838E+01 0.15E-06 0.18E-07
Out-of-Plane = 0.199730654183D-01 0.1997307E-01 0.21E-08 0.11E-06
Stretch-bend = -0.197196725471D+00 -0.1971975E+00 0.79E-06 0.40E-05
Electrostatic = -0.233674093270D+02 -0.2336741E+02 0.57E-06 0.25E-07
Van der Waals = 0.119448859074D+02 0.1194489E+02 0.65E-06 0.55E-07
Total Energy = 1.608 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[FITGIY,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 0
Numbers of high, medium and low quality bend parameters = 42 0 6
Numbers of high, medium and low quality torsion parameters = 32 0 27
Interactions examined: 135 of 135 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.376801033057D+01 0.3768016E+01 0.60E-05 0.16E-05
Stretch = 0.964153271562D+00 0.9641533E+00 0.18E-07 0.19E-07
Bend = 0.120192064521D+02 0.1201921E+02 0.34E-05 0.28E-06
Proper Torsion = 0.289754862088D+01 0.2897549E+01 0.55E-07 0.19E-07
Out-of-Plane = -0.108139948702D+01 -0.1081400E+01 0.73E-07 0.67E-07
Stretch-bend = -0.368416875546D+00 -0.3684162E+00 0.63E-06 0.17E-05
Electrostatic = -0.223272625196D+02 -0.2232726E+02 0.36E-06 0.16E-07
Van der Waals = 0.116641808682D+02 0.1166418E+02 0.11E-06 0.97E-08
Total Energy = 3.768 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FITSEG,12,12,S,k] FF=mmff 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 = 6 3 3
Numbers of high, medium and low quality bend parameters = 9 0 12
Numbers of high, medium and low quality torsion parameters = 0 0 24
Interactions examined: 57 of 57 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.185471854807D+02 -0.1854719E+02 0.61E-05 0.33E-06
Stretch = 0.225452613976D+00 0.2254526E+00 0.42E-07 0.19E-06
Bend = 0.103654624027D+01 0.1036540E+01 0.64E-05 0.62E-05
Proper Torsion = 0.488565044357D+01 0.4885651E+01 0.19E-06 0.39E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.778318588963D-01 -0.7783209E-01 0.23E-06 0.29E-05
Electrostatic = -0.281822468724D+02 -0.2818225E+02 0.16E-05 0.57E-07
Van der Waals = 0.356524395274D+01 0.3565244E+01 0.23E-06 0.65E-07
Total Energy = -18.547 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FITTIL,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 3
Numbers of high, medium and low quality bend parameters = 19 0 13
Numbers of high, medium and low quality torsion parameters = 2 0 40
Interactions examined: 94 of 94 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.722068781854D+02 -0.7220688E+02 0.48E-06 0.66E-08
Stretch = 0.738530239753D+00 0.7385303E+00 0.38E-07 0.52E-07
Bend = 0.566229147780D+01 0.5662288E+01 0.38E-05 0.67E-06
Proper Torsion = 0.183270082577D+01 0.1832701E+01 0.23E-07 0.12E-07
Out-of-Plane = 0.264584075888D+00 0.2645840E+00 0.41E-07 0.16E-06
Stretch-bend = -0.471435881198D+00 -0.4714358E+00 0.36E-07 0.77E-07
Electrostatic = -0.956297162680D+02 -0.9562972E+02 0.13E-05 0.14E-07
Van der Waals = 0.153961673446D+02 0.1539617E+02 0.54E-06 0.35E-07
Total Energy = -72.207 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[FIVNUT,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 2 1
Numbers of high, medium and low quality bend parameters = 45 1 9
Numbers of high, medium and low quality torsion parameters = 36 0 34
Interactions examined: 157 of 157 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.109990660001D+02 0.1099906E+02 0.35E-05 0.31E-06
Stretch = 0.292411491843D+01 0.2924115E+01 0.26E-06 0.90E-07
Bend = 0.612273617924D+01 0.6122735E+01 0.16E-05 0.27E-06
Proper Torsion = -0.123145802820D+00 -0.1231470E+00 0.11E-05 0.93E-05
Out-of-Plane = -0.338028886175D+00 -0.3380288E+00 0.98E-07 0.29E-06
Stretch-bend = 0.987292060882D+00 0.9872917E+00 0.43E-06 0.43E-06
Electrostatic = -0.269890631373D+02 -0.2698906E+02 0.13E-06 0.47E-08
Van der Waals = 0.284151606679D+02 0.2841516E+02 0.14E-05 0.51E-07
Total Energy = 10.999 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[FIVRAD,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 0 1
Numbers of high, medium and low quality bend parameters = 51 0 5
Numbers of high, medium and low quality torsion parameters = 45 0 33
Interactions examined: 167 of 167 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.713274842287D+02 -0.7132748E+02 0.98E-07 0.14E-08
Stretch = 0.307659401728D+01 0.3076594E+01 0.14E-06 0.46E-07
Bend = 0.101468400373D+02 0.1014683E+02 0.66E-05 0.65E-06
Proper Torsion = -0.498012466716D+01 -0.4980126E+01 0.17E-05 0.34E-06
Out-of-Plane = -0.619683213343D+00 -0.6196831E+00 0.13E-06 0.20E-06
Stretch-bend = -0.196251044937D+01 -0.1962509E+01 0.15E-05 0.78E-06
Electrostatic = -0.100131679237D+03 -0.1001317E+03 0.35E-05 0.35E-07
Van der Waals = 0.231430792831D+02 0.2314308E+02 0.14E-05 0.62E-07
Total Energy = -71.327 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FIXPIL,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 5
Numbers of high, medium and low quality bend parameters = 31 0 13
Numbers of high, medium and low quality torsion parameters = 29 0 28
Interactions examined: 128 of 128 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.191978974603D+02 0.1919790E+02 0.43E-05 0.22E-06
Stretch = 0.254561711239D+01 0.2545617E+01 0.25E-06 0.97E-07
Bend = 0.143068358211D+02 0.1430683E+02 0.45E-05 0.31E-06
Proper Torsion = 0.876060871436D+01 0.8760609E+01 0.41E-07 0.47E-08
Out-of-Plane = 0.142020711215D+00 0.1420207E+00 0.89E-08 0.62E-07
Stretch-bend = -0.142846165034D+00 -0.1428473E+00 0.11E-05 0.78E-05
Electrostatic = -0.332867687571D+02 -0.3328677E+02 0.27E-05 0.81E-07
Van der Waals = 0.268724300233D+02 0.2687243E+02 0.78E-06 0.29E-07
Total Energy = 19.198 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FIYBIY,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- N #5 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
PI PAIR ON DICOORD N 5
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 4 1
Numbers of high, medium and low quality bend parameters = 33 8 6
Numbers of high, medium and low quality torsion parameters = 39 10 18
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.781351226494D+02 -0.7813512E+02 0.16E-05 0.20E-07
Stretch = 0.173844291228D+01 0.1738443E+01 0.13E-06 0.77E-07
Bend = 0.600783742868D+01 0.6007834E+01 0.35E-05 0.58E-06
Proper Torsion = -0.284223428150D+01 -0.2842234E+01 0.15E-06 0.52E-07
Out-of-Plane = 0.546150684289D-02 0.5461507E-02 0.30E-09 0.54E-07
Stretch-bend = 0.448270340969D+00 0.4482709E+00 0.58E-06 0.13E-05
Electrostatic = -0.109251906273D+03 -0.1092519E+03 0.11E-05 0.98E-08
Van der Waals = 0.257590057168D+02 0.2575901E+02 0.11E-05 0.44E-07
Total Energy = -78.135 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FIZGEA,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #11 from 4 atoms ---
-- O #13 is doubly bonded to atom S #11
-- O #12 is doubly bonded to atom S #11
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 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 = 17 8 3
Numbers of high, medium and low quality bend parameters = 24 12 10
Numbers of high, medium and low quality torsion parameters = 27 10 24
Interactions examined: 135 of 135 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.636144898716D+02 0.6361449E+02 0.32E-05 0.50E-07
Stretch = 0.208606519769D+01 0.2086066E+01 0.95E-07 0.45E-07
Bend = 0.156010673795D+02 0.1560107E+02 0.30E-05 0.19E-06
Proper Torsion = 0.412561025428D+01 0.4125610E+01 0.97E-07 0.24E-07
Out-of-Plane = 0.466576748887D-01 0.4665768E-01 0.29E-08 0.61E-07
Stretch-bend = -0.828531165977D+00 -0.8285342E+00 0.31E-05 0.37E-05
Electrostatic = 0.238613082934D+02 0.2386131E+02 0.76E-06 0.32E-07
Van der Waals = 0.187223122379D+02 0.1872231E+02 0.12E-05 0.65E-07
Total Energy = 63.614 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[FIZGOK,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- N #10 is doubly bonded to atom S #1
-- O #16 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 6 3
Numbers of high, medium and low quality bend parameters = 16 5 14
Numbers of high, medium and low quality torsion parameters = 14 0 29
Interactions examined: 99 of 99 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.867746044434D+02 -0.8677461E+02 0.35E-06 0.41E-08
Stretch = 0.106999262919D+01 0.1069993E+01 0.87E-07 0.81E-07
Bend = 0.187470273386D+02 0.1874702E+02 0.10E-04 0.56E-06
Proper Torsion = -0.237850886361D+00 -0.2378511E+00 0.18E-06 0.77E-06
Out-of-Plane = 0.222166609567D-02 0.2221666E-02 0.52E-10 0.23E-07
Stretch-bend = -0.190357175637D+01 -0.1903571E+01 0.12E-05 0.64E-06
Electrostatic = -0.112149148547D+03 -0.1121491E+03 0.91E-05 0.82E-07
Van der Waals = 0.769672511245D+01 0.7696725E+01 0.22E-06 0.29E-07
Total Energy = -86.775 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[FIZJED,16,16,S,k] FF=mmff 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 0
Numbers of high, medium and low quality bend parameters = 20 0 4
Numbers of high, medium and low quality torsion parameters = 6 0 14
Interactions examined: 60 of 60 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.576788980273D+02 0.5767890E+02 0.40E-05 0.69E-07
Stretch = 0.803895776541D+01 0.8038959E+01 0.78E-06 0.98E-07
Bend = 0.121898799605D+02 0.1218988E+02 0.15E-05 0.12E-06
Proper Torsion = 0.141460772425D-02 0.1414602E-02 0.58E-08 0.41E-05
Out-of-Plane = 0.346454589844D-10 0.3464546E-10 0.11E-17 0.33E-07
Stretch-bend = -0.791655938358D+01 -0.7916558E+01 0.16E-05 0.20E-06
Electrostatic = 0.252263462828D+02 0.2522635E+02 0.69E-06 0.27E-07
Van der Waals = 0.201388587944D+02 0.2013886E+02 0.72E-09 0.36E-10
Total Energy = 57.679 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[FOBJUB01,14,14,S,k] FF=mmff 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 = 12 0 2
Numbers of high, medium and low quality bend parameters = 17 0 10
Numbers of high, medium and low quality torsion parameters = 0 0 39
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)= -0.571680406719D+01 -0.5716803E+01 0.19E-05 0.34E-06
Stretch = 0.170745298152D+01 0.1707453E+01 0.88E-07 0.52E-07
Bend = 0.737451092788D+01 0.7374511E+01 0.16E-06 0.22E-07
Proper Torsion = 0.623610297441D+01 0.6236104E+01 0.15E-05 0.24E-06
Out-of-Plane = 0.969650329217D-09 0.9696504E-09 0.80E-16 0.83E-07
Stretch-bend = -0.904330702655D+00 -0.9043307E+00 0.28E-07 0.31E-07
Electrostatic = -0.289034546482D+02 -0.2890345E+02 0.82E-06 0.28E-07
Van der Waals = 0.877291439891D+01 0.8772915E+01 0.49E-06 0.56E-07
Total Energy = -5.717 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FODTUN,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 1
Numbers of high, medium and low quality bend parameters = 45 0 9
Numbers of high, medium and low quality torsion parameters = 54 0 29
Interactions examined: 165 of 165 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.786517820571D+01 0.7865176E+01 0.20E-05 0.25E-06
Stretch = 0.448728109919D+01 0.4487282E+01 0.70E-06 0.16E-06
Bend = 0.289983793581D+02 0.2899838E+02 0.60E-06 0.21E-07
Proper Torsion = 0.581039749494D+01 0.5810397E+01 0.82E-06 0.14E-06
Out-of-Plane = -0.184759324343D+01 -0.1847593E+01 0.64E-07 0.35E-07
Stretch-bend = -0.475782388790D+01 -0.4757823E+01 0.90E-06 0.19E-06
Electrostatic = -0.388742700015D+02 -0.3887427E+02 0.14E-05 0.36E-07
Van der Waals = 0.140488073863D+02 0.1404881E+02 0.24E-06 0.17E-07
Total Energy = 7.865 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FOGBIM,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 4 0
Numbers of high, medium and low quality bend parameters = 35 11 9
Numbers of high, medium and low quality torsion parameters = 31 8 42
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)= 0.240359246207D+02 0.2403593E+02 0.41E-05 0.17E-06
Stretch = 0.246147851702D+01 0.2461479E+01 0.19E-06 0.78E-07
Bend = 0.264578747828D+02 0.2645788E+02 0.52E-05 0.20E-06
Proper Torsion = -0.463109679647D+01 -0.4631096E+01 0.43E-06 0.94E-07
Out-of-Plane = 0.420051849313D-01 0.4200519E-01 0.36E-08 0.86E-07
Stretch-bend = -0.462297756747D+01 -0.4622979E+01 0.11E-05 0.24E-06
Electrostatic = -0.251349724681D+01 -0.2513497E+01 0.11E-06 0.42E-07
Van der Waals = 0.684213774671D+01 0.6842138E+01 0.41E-06 0.60E-07
Total Energy = 24.036 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[FOGVIG01,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #16 from 4 atoms ---
-- O #17 is doubly bonded to atom S #16
-- O #18 is doubly bonded to atom S #16
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 5 3
Numbers of high, medium and low quality bend parameters = 36 6 14
Numbers of high, medium and low quality torsion parameters = 23 4 39
Interactions examined: 157 of 157 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.287578881291D+03 -0.2875789E+03 0.66E-05 0.23E-07
Stretch = 0.202233813928D+01 0.2022338E+01 0.23E-06 0.11E-06
Bend = 0.176046201836D+02 0.1760462E+02 0.21E-05 0.12E-06
Proper Torsion = 0.188303949769D+02 0.1883039E+02 0.40E-05 0.21E-06
Out-of-Plane = -0.297615608535D+01 -0.2976156E+01 0.39E-06 0.13E-06
Stretch-bend = 0.892410884214D+00 0.8924131E+00 0.23E-05 0.25E-05
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