SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:07:45 2021
No. of days remaining = 365
Empirical Formula: C40 H24 I8 P8 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1,2-bis(Iodo)-1,2-diphospha-acenaphthene (GUTJOU)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 20.32290 KCAL/MOL = 85.03103 KJ/MOL
H.o.F. per unit cell = 2.54036 KCAL, for 8 unit cells, unit cell = C5 H3 I1 P1
TOTAL ENERGY = -8437.39585 EV
ELECTRONIC ENERGY = -21972579.47061 EV
CORE-CORE REPULSION = 21964142.07476 EV
VOLUME OF UNIT CELL = 1231.256 CUBIC ANGSTROMS
DENSITY = 2.384 GRAMS/CC
A = 11.254 ANGSTROMS
B = 9.060 ANGSTROMS
C = 12.678 ANGSTROMS
ALPHA = 87.821 DEGREES
BETA = 107.455 DEGREES
GAMMA = 92.904 DEGREES
GRADIENT NORM = 15.84860 = 1.77193 PER ATOM
NO. OF FILLED LEVELS = 140
IONIZATION POTENTIAL = 9.495769 EV
HOMO LUMO ENERGIES (EV) = -9.496 -3.094
MOLECULAR WEIGHT = 1767.6557
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.38 GPa
Tv( 82) Pressure: 0.27 GPa
Tv( 83) Pressure: -0.03 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 7 MINUTES AND 55.547 SECONDS
COMPUTATION TIME = 7 MINUTES AND 51.382 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1,2-bis(Iodo)-1,2-diphospha-acenaphthene (GUTJOU)
I -1.27000840 +1 -8.93897880 +1 -0.45990247 +1
P 1.28825145 +1 -8.49449484 +1 -0.34193987 +1
C 1.39958322 +1 -6.60919824 +1 -0.36447291 +1
C 1.20692705 +1 -5.83329980 +1 -1.48610392 +1
H 0.85686092 +1 -6.24508905 +1 -2.43852752 +1
C 1.45351554 +1 -4.43900216 +1 -1.40897209 +1
H 1.37117555 +1 -3.84040489 +1 -2.31813442 +1
C 1.80170443 +1 -3.84866987 +1 -0.22146279 +1
H 2.00951741 +1 -2.78016184 +1 -0.17364681 +1
C 1.90001151 +1 -4.61706890 +1 0.97141395 +1
C 1.74410206 +1 -6.01118524 +1 0.89678573 +1
P 1.72271767 +1 -8.66029155 +1 1.83669108 +1
I 4.17176415 +1 -9.52945203 +1 1.90678237 +1
C 1.92917642 +1 -6.80078694 +1 2.08272215 +1
C 2.21466104 +1 -6.20866996 +1 3.29410003 +1
H 2.39998130 +1 -6.78352751 +1 4.20936281 +1
C 2.29476819 +1 -4.79600292 +1 3.36211699 +1
H 2.47453943 +1 -4.32724250 +1 4.33093268 +1
C 2.14969377 +1 -4.02282361 +1 2.23836990 +1
H 2.22320532 +1 -2.93939063 +1 2.29870293 +1
I -7.13510290 +1 -3.98894752 +1 -0.95060053 +1
P -4.58113191 +1 -3.48658463 +1 -0.84320057 +1
C -4.51739139 +1 -1.60220034 +1 -0.84569898 +1
C -4.74310548 +1 -0.82381620 +1 -1.96086698 +1
H -5.06437052 +1 -1.24087791 +1 -2.92235550 +1
C -4.56778610 +1 0.57859128 +1 -1.86333467 +1
H -4.69329966 +1 1.19259050 +1 -2.75605430 +1
C -4.23466432 +1 1.16901470 +1 -0.67128077 +1
H -4.08321473 +1 2.24597515 +1 -0.61027758 +1
C -4.08127645 +1 0.39049890 +1 0.50759066 +1
C -4.18150042 +1 -1.00733388 +1 0.41950549 +1
P -4.12601265 +1 -3.66513366 +1 1.32805096 +1
I -1.66680769 +1 -4.50551716 +1 1.36010337 +1
C -3.95597935 +1 -1.80179650 +1 1.59706888 +1
C -3.67479388 +1 -1.21002947 +1 2.81041884 +1
H -3.48220628 +1 -1.77876046 +1 3.72867845 +1
C -3.62146896 +1 0.20428931 +1 2.88503119 +1
H -3.41840668 +1 0.67723486 +1 3.84670923 +1
C -3.82569267 +1 0.98220249 +1 1.77466796 +1
H -3.79471171 +1 2.06716439 +1 1.84667172 +1
I -2.75894127 +1 3.64614721 +1 5.65807505 +1
P -0.29218713 +1 2.83475985 +1 5.71316242 +1
C -0.45995573 +1 0.97430209 +1 5.43644958 +1
C -0.71748460 +1 0.39318650 +1 4.21337483 +1
H -0.89935953 +1 0.97640333 +1 3.30322644 +1
C -0.76992868 +1 -1.01963581 +1 4.12446515 +1
H -0.92111105 +1 -1.48309724 +1 3.14799122 +1
C -0.62864938 +1 -1.80446080 +1 5.24078430 +1
H -0.67173482 +1 -2.88871565 +1 5.16317782 +1
C -0.41460590 +1 -1.22284647 +1 6.51995411 +1
C -0.27752613 +1 0.17210297 +1 6.61461777 +1
P 0.13852147 +1 2.64302629 +1 7.89032481 +1
I 2.68797124 +1 3.14002320 +1 8.00697195 +1
C 0.03881787 +1 0.75910658 +1 7.88897090 +1
C 0.20619307 +1 -0.02600281 +1 9.00789177 +1
H 0.52889330 +1 0.37995564 +1 9.97290450 +1
C -0.02405975 +1 -1.42144101 +1 8.90952655 +1
H 0.04402671 +1 -2.02858961 +1 9.81448742 +1
C -0.33265478 +1 -2.00308669 +1 7.70681868 +1
H -0.52189384 +1 -3.07355248 +1 7.63922481 +1
I -9.32108371 +1 0.20457120 +1 4.46632200 +1
P -6.85413428 +1 -0.61725883 +1 4.51671596 +1
C -7.02554624 +1 -2.47771068 +1 4.24064222 +1
C -7.29097503 +1 -3.06116298 +1 3.01983627 +1
H -7.45834622 +1 -2.48512392 +1 2.10179767 +1
C -7.36525760 +1 -4.47384168 +1 2.93971157 +1
H -7.55292296 +1 -4.94273967 +1 1.97351545 +1
C -7.20672380 +1 -5.25655281 +1 4.05447456 +1
H -7.25935279 +1 -6.34061346 +1 3.98127167 +1
C -6.96807979 +1 -4.67183727 +1 5.32770004 +1
C -6.83284846 +1 -3.27757826 +1 5.41957194 +1
P -6.41346695 +1 -0.80610201 +1 6.69009125 +1
I -3.85637647 +1 -0.31699047 +1 6.78450117 +1
C -6.49966173 +1 -2.69063476 +1 6.69008179 +1
C -6.30003415 +1 -3.47694779 +1 7.80387630 +1
H -5.97174906 +1 -3.07114836 +1 8.76768743 +1
C -6.51329649 +1 -4.87501506 +1 7.70310501 +1
H -6.41050780 +1 -5.49447138 +1 8.59454714 +1
C -6.85932776 +1 -5.45407011 +1 6.50987612 +1
H -7.05670938 +1 -6.52304623 +1 6.44937017 +1
Tv 4.84617089 +1 -0.05738375 +1 -10.15723158 +1
Tv 0.69998800 +1 8.99827754 +1 0.79168560 +1
Tv -12.45514708 +1 1.60721386 +1 -1.73796348 +1