SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Wed Feb 24 07:18:51 2021
                                                       No. of days remaining = 363

           Empirical Formula: C6 H18 I4 As2  =    30 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Me3AsI2 (ZOD



     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =        -26.81287 KCAL/MOL =    -112.18504 KJ/MOL
          H.o.F. per unit cell    =        -13.40643 KCAL, for 2 unit cells, unit cell = C3 H9 I2 As1
          TOTAL ENERGY            =      -2131.94238 EV
          ELECTRONIC ENERGY       =   -4081003.09487 EV
          CORE-CORE REPULSION     =    4078871.15249 EV

          VOLUME OF UNIT CELL     =        522.039 CUBIC ANGSTROMS

          DENSITY                 =          2.378 GRAMS/CC
                              A   =          7.488 ANGSTROMS
                              B   =         10.849 ANGSTROMS
                              C   =          7.403 ANGSTROMS
                            ALPHA =         82.688 DEGREES
                            BETA  =         61.264 DEGREES
                            GAMMA =         83.383 DEGREES


          GRADIENT NORM           =          4.94878 = 0.90352 PER ATOM
          NO. OF FILLED LEVELS    =         40
          IONIZATION POTENTIAL    =          8.716135 EV
          HOMO LUMO ENERGIES (EV) =         -8.716 -1.587
          MOLECULAR WEIGHT        =        747.6694
           Pressure required to constrain translation vectors
           Tv(  31)  Pressure:  -0.12 GPa
           Tv(  32)  Pressure:  -0.04 GPa
           Tv(  33)  Pressure:  -0.14 GPa
          SCF CALCULATIONS        =         14
          WALL-CLOCK TIME         =  1 MINUTE AND 20.416 SECONDS
          COMPUTATION TIME        =  1 MINUTE AND 20.098 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Me3AsI2 (ZOD

  I     0.23792300 +1  -0.13925817 +1   0.03635495 +1
 As    -1.69180419 +1   1.31965605 +1   0.00411132 +1
  C    -1.20875934 +1   2.91398346 +1   0.89008674 +1
  H    -0.90721694 +1   2.76380797 +1   1.94947939 +1
  H    -2.05165294 +1   3.64396139 +1   0.92239225 +1
  H    -0.37276123 +1   3.45919918 +1   0.39791092 +1
  C    -2.13048833 +1   1.65296711 +1  -1.79331762 +1
  H    -1.32697068 +1   2.16048225 +1  -2.37075292 +1
  H    -2.38968965 +1   0.74093353 +1  -2.37454513 +1
  H    -3.02433905 +1   2.31596281 +1  -1.88711577 +1
  C    -3.09899778 +1   0.43918168 +1   0.88544684 +1
  H    -2.88383144 +1   0.17778157 +1   1.94475168 +1
  H    -3.41372631 +1  -0.51219465 +1   0.40085466 +1
  H    -4.02591479 +1   1.06070811 +1   0.91723968 +1
  I     3.50149281 +1  -2.69735956 +1   0.00018031 +1
  I    -3.66035865 +1  -2.07898332 +1  -2.22547558 +1
  I     1.83914322 +1  -5.94017852 +1  -2.09132448 +1
 As    -0.06787891 +1  -4.45366120 +1  -2.06508428 +1
  C     0.40891817 +1  -2.85629300 +1  -2.94197109 +1
  H     1.24845302 +1  -2.30944351 +1  -2.45919151 +1
  H    -0.44239353 +1  -2.13637823 +1  -2.98411827 +1
  H     0.71067913 +1  -2.99742003 +1  -4.00379918 +1
  C    -1.46309598 +1  -5.34551007 +1  -2.95204031 +1
  H    -1.22418294 +1  -5.64711240 +1  -3.99461969 +1
  H    -1.80458036 +1  -6.27238389 +1  -2.43918225 +1
  H    -2.38025222 +1  -4.71499154 +1  -3.04035404 +1
  C    -0.52766227 +1  -4.09768492 +1  -0.27136119 +1
  H     0.28104435 +1  -3.60829784 +1   0.31462089 +1
  H    -0.81929072 +1  -5.00308209 +1   0.30549045 +1
  H    -1.41182845 +1  -3.42016555 +1  -0.20053119 +1
 Tv     5.22860674 +1   5.36037819 +1  -0.04838564 +1
 Tv     8.58726731 +1  -6.62955552 +1   0.03977888 +1
 Tv     2.87721676 +1   2.22378348 +1   6.44831822 +1