SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 09:12:33 2021
                                                       No. of days remaining = 364

           Empirical Formula: Zr16 Br48  =    64 atoms

 MERS=(2,2,2) UHF MS=8  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Zirconium(iii) tribromide (ZrBr3)



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

          HEAT OF FORMATION       =      -1761.23283 KCAL/MOL =   -7368.99815 KJ/MOL
          H.o.F. per unit cell    =       -110.07705 KCAL, for 16 unit cells, unit cell = Zr1 Br3
          TOTAL ENERGY            =     -11716.58458 EV
          ELECTRONIC ENERGY       =  -36354316.75155 EV
          CORE-CORE REPULSION     =   36342600.16697 EV

          VOLUME OF UNIT CELL     =        287.120 CUBIC ANGSTROMS

          DENSITY                 =          3.828 GRAMS/CC
                              A   =          6.646 ANGSTROMS
                              B   =          6.945 ANGSTROMS
                              C   =          6.964 ANGSTROMS
                            ALPHA =        116.732 DEGREES
                            BETA  =         90.083 DEGREES
                            GAMMA =         90.080 DEGREES


          VOLUME OF CLUSTER       =       2296.96123 ANGSTROMS**3 = 1383.261 CM**3/MOLE

          GRADIENT NORM           =         38.72861 = 4.84108 PER ATOM
          (SZ)                    =          8.000000
          (S**2)                  =         72.039401
          NO. OF ALPHA ELECTRONS  =        208
          NO. OF BETA  ELECTRONS  =        192
          IONIZATION POTENTIAL    =          4.100366 EV
          ALPHA SOMO LUMO (EV)    =         -4.100  0.075
          BETA  SOMO LUMO (EV)    =         -8.133 -0.908
          MOLECULAR WEIGHT        =       5294.9120
           Pressure required to constrain translation vectors
           Tv(  65)  Pressure:   0.91 GPa
           Tv(  66)  Pressure:   0.37 GPa
           Tv(  67)  Pressure:  -0.17 GPa
          SCF CALCULATIONS        =         23
          WALL-CLOCK TIME         = 34 MINUTES AND 30.560 SECONDS
          COMPUTATION TIME        = 33 MINUTES AND 50.496 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,2) UHF MS=8  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Zirconium(iii) tribromide (ZrBr3)

 Zr    -0.27269196 +1   0.00387362 +1  -0.02725595 +1
 Br     1.48105562 +1   2.34311386 +1   0.04926064 +1
 Br    -1.92335541 +1   1.17169263 +1  -2.04429112 +1
 Br     1.48458779 +1  -1.23304445 +1  -1.96875333 +1
 Br    -1.91175574 +1  -2.28206846 +1   0.09363094 +1
 Br     1.48635210 +1  -1.13108010 +1   1.95724240 +1
 Br    -1.90646324 +1   1.08506614 +1   2.03911150 +1
 Zr     3.09584777 +1   0.02378396 +1  -0.01585760 +1
 Zr     6.44885174 +1  -0.01239487 +1  -0.00426843 +1
 Br     8.11551471 +1   2.31441003 +1   0.05319860 +1
 Br     4.76671125 +1   1.16766372 +1  -2.01032817 +1
 Br     8.13400560 +1  -1.19764018 +1  -1.96715802 +1
 Br     4.75877863 +1  -2.28195793 +1   0.08305835 +1
 Br     8.09885469 +1  -1.12856770 +1   1.97837103 +1
 Br     4.76216566 +1   1.08649441 +1   2.01626277 +1
 Zr     9.76485012 +1   0.01898114 +1   0.01188956 +1
 Zr    -0.20331420 +1  -3.32299713 +1  -5.81114665 +1
 Br     1.45387864 +1  -1.04848618 +1  -5.84106241 +1
 Br    -1.84551428 +1  -2.27385031 +1  -7.87209885 +1
 Br     1.45583987 +1  -4.50543695 +1  -7.79529291 +1
 Br    -1.83240401 +1  -5.62845179 +1  -5.77365026 +1
 Br     1.45479773 +1  -4.54588596 +1  -3.81007475 +1
 Br    -1.83554828 +1  -2.23997304 +1  -3.74164129 +1
 Zr     3.09595943 +1  -3.38073787 +1  -5.79726676 +1
 Zr     6.40017082 +1  -3.34799235 +1  -5.81757745 +1
 Br     8.10885413 +1  -1.02790822 +1  -5.83970170 +1
 Br     4.79030715 +1  -2.26299266 +1  -7.84527609 +1
 Br     8.11541234 +1  -4.52071716 +1  -7.79938103 +1
 Br     4.80243188 +1  -5.68577298 +1  -5.77379780 +1
 Br     8.10470517 +1  -4.52410289 +1  -3.83819081 +1
 Br     4.80286981 +1  -2.22659165 +1  -3.77365497 +1
 Zr     9.73136844 +1  -3.33521846 +1  -5.80604299 +1
 Zr    -0.27213720 +1   6.71234618 +1   0.02389825 +1
 Br     1.48212475 +1   8.98784813 +1  -0.01462046 +1
 Br    -1.89392326 +1   7.93391654 +1  -1.97904149 +1
 Br     1.45207618 +1   5.55766033 +1  -2.04958290 +1
 Br    -1.90336918 +1   4.39690380 +1   0.05066024 +1
 Br     1.46958120 +1   5.62214957 +1   2.03065659 +1
 Br    -1.92254546 +1   7.88673358 +1   1.98941143 +1
 Zr     3.08922364 +1   6.67216906 +1  -0.04369881 +1
 Zr     6.45348069 +1   6.73476589 +1  -0.01072219 +1
 Br     8.05627370 +1   8.98405280 +1  -0.02095835 +1
 Br     4.75742943 +1   7.92269637 +1  -1.96461278 +1
 Br     8.12175460 +1   5.57172370 +1  -2.00376930 +1
 Br     4.78278630 +1   4.39114201 +1   0.08297585 +1
 Br     8.07915010 +1   5.60404307 +1   2.00788425 +1
 Br     4.76170558 +1   7.85459889 +1   1.96386270 +1
 Zr     9.76201756 +1   6.69798689 +1   0.00162959 +1
 Zr    -0.18246933 +1   3.36947057 +1  -5.78072333 +1
 Br     1.47725113 +1   5.67251573 +1  -5.90578173 +1
 Br    -1.85467368 +1   4.47609741 +1  -7.77262130 +1
 Br     1.46816990 +1   2.25418812 +1  -7.80477747 +1
 Br    -1.88237106 +1   1.01538246 +1  -5.83997622 +1
 Br     1.46692961 +1   2.14968587 +1  -3.79668857 +1
 Br    -1.87112713 +1   4.56795531 +1  -3.81326200 +1
 Zr     3.10618048 +1   3.35031674 +1  -5.78305537 +1
 Zr     6.36712996 +1   3.36381997 +1  -5.83288475 +1
 Br     8.06243494 +1   5.61595086 +1  -5.88102703 +1
 Br     4.80396866 +1   4.48836419 +1  -7.74401770 +1
 Br     8.08212432 +1   2.22365405 +1  -7.80253608 +1
 Br     4.79500226 +1   1.01663346 +1  -5.83326710 +1
 Br     8.06408065 +1   2.18637465 +1  -3.79121796 +1
 Br     4.78343478 +1   4.54772759 +1  -3.82977311 +1
 Zr     9.74443510 +1   3.33164844 +1  -5.77583487 +1
 Tv    13.29266340 +1  -0.01538717 +1   0.01823668 +1
 Tv    -0.01015535 +1  -6.58393653 +1 -12.23150367 +1
 Tv    -0.00346263 +1  13.92318296 +1  -0.37940503 +1