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