SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.044M)
                                                       Fri Feb 21 00:57:04 2020
                                                       No. of days remaining = 357

           Empirical Formula: C12 H36 As12 S12  =    72 atoms

 MERS=(1,1,1) PL GNORM=4
 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -153.95092 KCAL/MOL =    -644.13063 KJ/MOL
          H.o.F. per unit cell    =        -12.82924 KCAL, for  12 unit cells
          TOTAL ENERGY            =      -5629.80061 EV
          ELECTRONIC ENERGY       =  -13949879.50519 EV
          CORE-CORE REPULSION     =   13944249.70458 EV

          VOLUME OF UNIT CELL     =       1128.120 CUBIC ANGSTROMS

          DENSITY                 =          2.155 GRAMS/CC
                              A   =         13.172 ANGSTROMS
                              B   =         10.511 ANGSTROMS
                              C   =          9.079 ANGSTROMS
                            ALPHA =         94.195 DEGREES
                            BETA  =         66.376 DEGREES
                            GAMMA =         81.824 DEGREES


          GRADIENT NORM           =          3.95158 = 0.46570 PER ATOM
          NO. OF FILLED LEVELS    =        108
          IONIZATION POTENTIAL    =          7.427826 EV
          HOMO LUMO ENERGIES (EV) =         -7.428 -2.213
          MOLECULAR WEIGHT        =       1464.1956
           Pressure required to constrain translation vectors
           Tv(  73)  Pressure:  -0.03 GPa
           Tv(  74)  Pressure:  -0.01 GPa
           Tv(  75)  Pressure:  -0.01 GPa
          SCF CALCULATIONS        =         71
          WALL-CLOCK TIME         = 25 MINUTES AND  0.460 SECONDS
          COMPUTATION TIME        = 31 MINUTES AND 16.362 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL GNORM=4
 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)

 As    -0.24338593 +1  -0.38892219 +1   0.09282871 +1
 As     3.53822031 +1   0.08028139 +1  -0.84358260 +1
 As     1.45215539 +1   2.97845918 +1  -0.58381727 +1
  S     1.59757754 +1  -1.57452850 +1   0.03121737 +1
  S     3.51564424 +1   2.14758975 +1   0.14758435 +1
  S     0.16995219 +1   1.61313995 +1   0.89767230 +1
  C    -1.39923929 +1  -1.02134302 +1   1.53746225 +1
  C     4.82174915 +1  -0.77221548 +1   0.38840210 +1
  C     1.26180596 +1   4.48728932 +1   0.70362989 +1
  H    -2.28941413 +1  -0.37443542 +1   1.67037077 +1
  H    -0.90329746 +1  -1.03756334 +1   2.52439438 +1
  H    -1.79302362 +1  -2.03831537 +1   1.36624169 +1
  H     5.78839314 +1  -0.26599281 +1   0.52904372 +1
  H     5.05937100 +1  -1.79964922 +1   0.05739697 +1
  H     4.39420422 +1  -0.86707156 +1   1.40524857 +1
  H     2.21104106 +1   4.93796630 +1   1.02692678 +1
  H     0.74287176 +1   4.21405205 +1   1.63999055 +1
  H     0.64518182 +1   5.29091748 +1   0.26237231 +1
 As    -1.61544711 +1   7.74336002 +1   3.66859208 +1
 As    -5.41928058 +1   7.28973839 +1   4.54683926 +1
 As    -3.32681420 +1   4.38970040 +1   4.31192990 +1
  S    -3.46710867 +1   8.91932744 +1   3.73509368 +1
  S    -5.38306446 +1   5.21941128 +1   3.56022392 +1
  S    -2.01859130 +1   5.74355381 +1   2.84586402 +1
  C    -0.48014804 +1   8.40465059 +1   2.21942041 +1
  C    -6.72679335 +1   8.13459721 +1   3.33012399 +1
  C    -3.15811405 +1   2.86748971 +1   3.04070101 +1
  H     0.40431034 +1   7.75821983 +1   2.04930755 +1
  H    -0.99870450 +1   8.45299651 +1   1.24561891 +1
  H    -0.07587453 +1   9.41491661 +1   2.41180388 +1
  H    -7.68763446 +1   7.61792031 +1   3.19215170 +1
  H    -6.97725913 +1   9.15520597 +1   3.67185506 +1
  H    -6.31044799 +1   8.24781490 +1   2.31171008 +1
  H    -4.11660982 +1   2.42269011 +1   2.73767405 +1
  H    -2.65151410 +1   3.11616734 +1   2.09222497 +1
  H    -2.54531822 +1   2.06437649 +1   3.49071606 +1
 As    -6.86805528 +1   6.78209904 +1   6.61661208 +1
 As   -10.63767605 +1   8.10134011 +1   5.48981215 +1
 As    -9.01939318 +1   4.97301634 +1   4.54141345 +1
  S    -8.37442056 +1   8.12188329 +1   7.08307606 +1
  S   -10.83170476 +1   5.70144590 +1   5.57752096 +1
  S    -7.62645667 +1   4.60116739 +1   6.39086191 +1
  C    -5.63820561 +1   6.60278732 +1   8.11087817 +1
  C   -11.87364237 +1   8.21951091 +1   7.07072027 +1
  C    -9.39068097 +1   3.16026614 +1   3.97687022 +1
  H    -5.16356600 +1   7.56708623 +1   8.37471539 +1
  H    -4.81824337 +1   5.88472734 +1   7.91569060 +1
  H    -6.12494505 +1   6.25048704 +1   9.03886088 +1
  H   -11.63324752 +1   9.10578775 +1   7.67741915 +1
  H   -11.75046664 +1   7.35470037 +1   7.74597532 +1
  H   -12.94205489 +1   8.26542482 +1   6.82443260 +1
  H    -8.70311776 +1   2.88333653 +1   3.14966800 +1
  H   -10.41965532 +1   3.05420867 +1   3.57187780 +1
  H    -9.31194552 +1   2.36228952 +1   4.73222287 +1
 As    -5.07552161 +1   0.79982200 +1   5.86925428 +1
 As    -1.31127991 +1  -0.51516081 +1   7.02344368 +1
 As    -2.90762086 +1   2.61426224 +1   7.94118871 +1
  S    -3.56275318 +1  -0.54106737 +1   5.42571575 +1
  S    -1.09458646 +1   1.88373321 +1   6.91086465 +1
  S    -4.31757801 +1   2.98046554 +1   6.10307825 +1
  C    -6.27074753 +1   0.96760410 +1   4.34427124 +1
  C    -0.05924715 +1  -0.65643796 +1   5.45784672 +1
  C    -2.53175067 +1   4.43475276 +1   8.47742027 +1
  H    -6.73891359 +1   0.00198768 +1   4.07649926 +1
  H    -7.09312143 +1   1.68944454 +1   4.50845955 +1
  H    -5.75991235 +1   1.30586734 +1   3.42388185 +1
  H    -0.28658443 +1  -1.56008313 +1   4.87220788 +1
  H    -0.18586296 +1   0.18811756 +1   4.75962309 +1
  H     1.00735554 +1  -0.68282792 +1   5.71740536 +1
  H    -3.22817047 +1   4.74028436 +1   9.28433397 +1
  H    -1.50905407 +1   4.53692155 +1   8.90046821 +1
  H    -2.58660797 +1   5.21434780 +1   7.70143044 +1
 Tv     1.70459619 +1 -11.88031520 +1  -5.42605460 +1
 Tv    10.50216723 +1  -0.29279988 +1   0.31175018 +1
 Tv    -0.39397029 +1   0.05243694 +1  -9.07048790 +1