SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 08:06:11 2021
                                                       No. of days remaining = 364

           Empirical Formula: Cd8 Br16  =    24 atoms

 MERS=(2,2,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Cadmium bromide (CdBr2)
 h=-75.6 hr=crc


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

          HEAT OF FORMATION       =       -582.66153 KCAL/MOL =   -2437.85584 KJ/MOL
          H.o.F. per unit cell    =        -72.83269 KCAL, for 8 unit cells, unit cell = Cd1 Br2
          TOTAL ENERGY            =      -3811.57284 EV
          ELECTRONIC ENERGY       =   -8129244.48443 EV
          CORE-CORE REPULSION     =    8125432.91159 EV

          VOLUME OF UNIT CELL     =        163.275 CUBIC ANGSTROMS

          DENSITY                 =          5.537 GRAMS/CC
                              A   =          3.757 ANGSTROMS
                              B   =          3.742 ANGSTROMS
                              C   =         13.484 ANGSTROMS
                            ALPHA =         93.353 DEGREES
                            BETA  =         94.663 DEGREES
                            GAMMA =        119.572 DEGREES


          VOLUME OF CLUSTER       =        653.10153 ANGSTROMS**3 =  393.307 CM**3/MOLE

          GRADIENT NORM           =          4.99488 = 1.01957 PER ATOM
          NO. OF FILLED LEVELS    =         64
          IONIZATION POTENTIAL    =         10.092015 EV
          HOMO LUMO ENERGIES (EV) =        -10.092 -2.816
          MOLECULAR WEIGHT        =       2177.7440
           Pressure required to constrain translation vectors
           Tv(  25)  Pressure:  -0.04 GPa
           Tv(  26)  Pressure:   0.05 GPa
           Tv(  27)  Pressure:   0.27 GPa
          SCF CALCULATIONS        =         20
          WALL-CLOCK TIME         =  6 MINUTES AND 17.391 SECONDS
          COMPUTATION TIME        =  6 MINUTES AND 14.169 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Cadmium bromide (CdBr2)
 h=-75.6 hr=crc
 Cd     0.38808967 +1  -0.51627255 +1  -0.04865271 +1
 Br    -1.98244152 +1   0.38045236 +1   1.34440069 +1
 Br    -7.76049902 +1  -2.30321987 +1  -2.34173362 +1
 Br    -4.92537766 +1   1.31694492 +1  -0.76266696 +1
 Br     1.28196716 +1   3.61922746 +1   0.44524226 +1
 Cd    -6.73042609 +1  -0.62215074 +1   1.32474306 +1
 Cd     0.85714209 +1  -0.01241299 +1  -3.75827465 +1
 Br    -1.52163731 +1   0.69370772 +1  -2.21102108 +1
 Br    -7.30368214 +1  -2.13729733 +1  -5.87165055 +1
 Br    -4.38104200 +1   1.10460726 +1  -4.14717741 +1
 Br     1.76464461 +1   3.85264606 +1  -3.23177081 +1
 Cd    -6.30486947 +1  -0.14426482 +1  -2.39371195 +1
 Cd     1.02432659 +1  -3.88645585 +1   1.46240231 +1
 Br    -1.42982795 +1  -3.05528055 +1   3.50410036 +1
 Br    -7.12869428 +1  -5.68980789 +1  -0.92543877 +1
 Br    -4.34772302 +1  -2.09438745 +1   0.84050931 +1
 Br     1.87730980 +1   0.24109681 +1   2.20327983 +1
 Cd    -6.09205216 +1  -3.99161069 +1   2.85468708 +1
 Cd     1.44616189 +1  -3.37578808 +1  -2.25068642 +1
 Br    -1.00691308 +1  -2.71306976 +1  -0.10962022 +1
 Br    -6.63601107 +1  -5.53779206 +1  -4.51964844 +1
 Br    -3.78889464 +1  -2.30021424 +1  -2.55636778 +1
 Br     2.37667798 +1   0.42324610 +1  -1.46289820 +1
 Cd    -5.70043893 +1  -3.51410792 +1  -0.85710449 +1
 Tv     0.82558202 +1   0.93837822 +1  -7.40934734 +1
 Tv     1.23497908 +1  -6.73096148 +1   3.03111886 +1
 Tv    12.33182398 +1   4.51646885 +1   3.05764307 +1