SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.046M)
                                                       Tue Feb 25 00:16:57 2020
                                                       No. of days remaining = 355

           Empirical Formula: C24 H36 N12 Zn2 Cl8 V2  =    84 atoms

 MERS=(1,1,1) PL GNORM=4 UHF
 hexakis(Acetonitrile)-vanadium(ii) tetrachloro-zinc (CUPYER)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -376.87248 KCAL/MOL =   -1576.83447 KJ/MOL
          H.o.F. per unit cell    =       -188.43624 KCAL, for   2 unit cells
          TOTAL ENERGY            =      -8125.95408 EV
          ELECTRONIC ENERGY       =  -30476754.25752 EV
          CORE-CORE REPULSION     =   30468628.30343 EV

          VOLUME OF UNIT CELL     =        998.479 CUBIC ANGSTROMS

          DENSITY                 =          1.678 GRAMS/CC
                              A   =         10.881 ANGSTROMS
                              B   =         11.598 ANGSTROMS
                              C   =         11.601 ANGSTROMS
                            ALPHA =         60.332 DEGREES
                            BETA  =        122.514 DEGREES
                            GAMMA =        122.265 DEGREES


          GRADIENT NORM           =         26.72794 = 2.91626 PER ATOM
          (SZ)                    =          0.000000
          (S**2)                  =          3.148089
          NO. OF ALPHA ELECTRONS  =        131
          NO. OF BETA  ELECTRONS  =        131
          IONIZATION POTENTIAL    =          6.806726 EV
          ALPHA SOMO LUMO (EV)    =         -7.158 -1.139
          BETA  SOMO LUMO (EV)    =         -6.807 -1.274
          MOLECULAR WEIGHT        =       1008.8958
           Pressure required to constrain translation vectors
           Tv(  85)  Pressure:   0.25 GPa
           Tv(  86)  Pressure:   0.01 GPa
           Tv(  87)  Pressure:  -0.17 GPa
          SCF CALCULATIONS        =         45
          WALL-CLOCK TIME         = 14 MINUTES AND  4.310 SECONDS
          COMPUTATION TIME        = 21 MINUTES AND 12.957 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL GNORM=4 UHF
 hexakis(Acetonitrile)-vanadium(ii) tetrachloro-zinc (CUPYER)

 Zn     0.14551394 +1   0.21933273 +1  -0.79105549 +1
 Cl     2.36572323 +1   0.44746192 +1  -0.77826757 +1
 Cl    -0.85776646 +1   2.19731771 +1  -0.80072914 +1
 Cl    -0.45327647 +1  -1.07060568 +1  -2.50749937 +1
 Cl    -0.47466883 +1  -0.83984108 +1   1.09084473 +1
 Zn    -3.85521759 +1   6.42112797 +1  -4.42806225 +1
 Cl    -6.08665539 +1   6.24767740 +1  -4.47435573 +1
 Cl    -2.83965255 +1   4.45192874 +1  -4.44561642 +1
 Cl    -3.23393430 +1   7.71079258 +1  -2.71532507 +1
 Cl   -11.11389039 +1   7.32189729 +1   1.20228345 +1
  V    -5.18652248 +1   4.17255643 +1  -0.49929370 +1
  N    -5.76463147 +1   6.13427753 +1  -1.12117367 +1
  N    -3.20845190 +1   4.65323799 +1  -1.06085655 +1
  N    -7.24686836 +1   3.80041101 +1  -0.25959085 +1
  N    -4.51815223 +1   2.17509445 +1  -0.45842292 +1
  N    -5.52619786 +1   3.68934025 +1  -2.55390190 +1
  N    -4.73708513 +1   5.35334991 +1   1.21589717 +1
  C    -6.02187460 +1   7.21403262 +1  -1.48446640 +1
  C    -6.34146510 +1   8.54343515 +1  -1.91231340 +1
  C    -2.16019530 +1   4.92661222 +1  -1.48395259 +1
  C    -0.85507519 +1   5.22606066 +1  -1.98832505 +1
  C    -8.41171275 +1   3.73183406 +1  -0.17337630 +1
  C    -9.82922395 +1   3.67555529 +1  -0.04790455 +1
  C    -4.04189916 +1   1.12818148 +1  -0.26213171 +1
  C    -3.49079133 +1  -0.16745871 +1  -0.05305374 +1
  C    -5.70194091 +1   3.39911489 +1  -3.66918685 +1
  C    -5.94985200 +1   3.00003300 +1  -5.02201480 +1
  C    -4.41068138 +1   5.80306757 +1   2.24021041 +1
  C    -3.97679323 +1   6.32274077 +1   3.48876202 +1
  V     1.46736300 +1   2.49597795 +1  -4.77714348 +1
  N     2.07531701 +1   0.56076598 +1  -4.13616927 +1
  N    -0.46935745 +1   2.00245591 +1  -4.13389747 +1
  N     3.48517897 +1   2.90184860 +1  -5.19060249 +1
  N     0.77534451 +1   4.46783945 +1  -4.97589571 +1
  N     1.86941956 +1   3.09813137 +1  -2.77058978 +1
  N     1.01811390 +1   1.41864871 +1  -6.52228437 +1
  C     2.35749561 +1  -0.52042664 +1  -3.79610306 +1
  C     2.70656018 +1  -1.85251808 +1  -3.40969822 +1
  C    -1.53436291 +1   1.71400213 +1  -3.74707384 +1
  C    -2.85457252 +1   1.39189692 +1  -3.29931650 +1
  C     4.65458615 +1   2.98333042 +1  -5.25247309 +1
  C     6.07717752 +1   3.04166772 +1  -5.30445796 +1
  C     0.30247764 +1   5.52965367 +1  -5.09379347 +1
  C    -0.23087258 +1   6.83827805 +1  -5.21110828 +1
  C     2.01363542 +1   3.37688901 +1  -1.64601171 +1
  C     2.22944240 +1   3.76963309 +1  -0.28734546 +1
  C     0.67224486 +1   0.93994205 +1  -7.52970239 +1
  C     0.21853847 +1   0.36932066 +1  -8.74552045 +1
  H    -5.50576883 +1   9.23829968 +1  -1.66153746 +1
  H    -6.49793472 +1   8.60049304 +1  -3.00869904 +1
  H    -7.23905956 +1   8.94412813 +1  -1.40893682 +1
  H    -0.08997040 +1   5.20314063 +1  -1.19320325 +1
  H    -0.55996371 +1   4.45368850 +1  -2.74252635 +1
  H    -0.81564473 +1   6.20972881 +1  -2.49485007 +1
  H   -10.16781687 +1   2.83524754 +1   0.59533196 +1
  H   -10.33239082 +1   3.54110601 +1  -1.03056255 +1
  H   -10.23940552 +1   4.59706065 +1   0.42029849 +1
  H    -2.47650318 +1  -0.26588417 +1  -0.50456512 +1
  H    -4.15095051 +1  -0.95156177 +1  -0.48892518 +1
  H    -3.37516379 +1  -0.42483410 +1   1.02049568 +1
  H    -5.08154036 +1   3.15553576 +1  -5.68923648 +1
  H    -6.24894382 +1   1.93549022 +1  -5.08297708 +1
  H    -6.79471982 +1   3.58787838 +1  -5.45120467 +1
  H    -2.99351629 +1   5.89764531 +1   3.78585345 +1
  H    -4.67286150 +1   6.10024727 +1   4.32363190 +1
  H    -3.88437327 +1   7.43022341 +1   3.44565099 +1
  H     3.60364942 +1  -2.22396751 +1  -3.93943214 +1
  H     1.87826670 +1  -2.55164741 +1  -3.67068934 +1
  H     2.87701806 +1  -1.94671739 +1  -2.31945240 +1
  H    -2.89216264 +1   0.42230935 +1  -2.76749005 +1
  H    -3.58232174 +1   1.36611911 +1  -4.12848418 +1
  H    -3.20674614 +1   2.17760886 +1  -2.59109369 +1
  H     6.52454422 +1   3.18694670 +1  -4.29579376 +1
  H     6.51725396 +1   2.11253721 +1  -5.73161943 +1
  H     6.45500098 +1   3.87590857 +1  -5.93438531 +1
  H     0.42963679 +1   7.57690563 +1  -4.70346527 +1
  H    -0.32362293 +1   7.18351829 +1  -6.26314858 +1
  H    -1.25394916 +1   6.90957493 +1  -4.77177633 +1
  H     3.09161048 +1   3.20752437 +1   0.14367062 +1
  H     1.35658971 +1   3.56456608 +1   0.36397748 +1
  H     2.48123350 +1   4.84474916 +1  -0.20137860 +1
  H     0.84620157 +1   0.64332551 +1  -9.61979961 +1
  H     0.22868075 +1  -0.74397268 +1  -8.69777910 +1
  H    -0.81501129 +1   0.70291692 +1  -8.98995336 +1
 Tv    -7.88101975 +1  -0.15258788 +1   7.50069270 +1
 Tv     5.08209109 +1  -9.69240809 +1  -3.83877053 +1
 Tv    11.11679321 +1  -2.06886519 +1   2.59264290 +1