SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 15:42:14 2020
                                                       No. of days remaining = 314

           Empirical Formula: Mg18 Br36  =    54 atoms

 MERS=(2,3,3)
 Magnesium dibromide_(MgBr2)
 h=-125.3 hr=crc


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2330.05070 KCAL/MOL =   -9748.93215 KJ/MOL
          H.o.F. per unit cell    =       -129.44726 KCAL, for  18 unit cells
          TOTAL ENERGY            =      -8534.92144 EV
          ELECTRONIC ENERGY       =  -24673993.18958 EV
          CORE-CORE REPULSION     =   24665458.26814 EV

          VOLUME OF UNIT CELL     =         78.066 CUBIC ANGSTROMS

          DENSITY                 =          3.916 GRAMS/CC
                              A   =          6.216 ANGSTROMS
                              B   =          3.814 ANGSTROMS
                              C   =          3.806 ANGSTROMS
                            ALPHA =        120.098 DEGREES
                            BETA  =         89.905 DEGREES
                            GAMMA =         90.088 DEGREES


          VOLUME OF CLUSTER       =       1405.18141 ANGSTROMS**3 =  846.219 CM**3/MOLE

          GRADIENT NORM           =          3.67511 = 0.50012 PER ATOM
          NO. OF FILLED LEVELS    =        144
          IONIZATION POTENTIAL    =          9.715583 EV
          HOMO LUMO ENERGIES (EV) =         -9.716 -2.647
          MOLECULAR WEIGHT        =       3314.0340
           Pressure required to constrain translation vectors
           Tv(  55)  Pressure:   0.03 GPa
           Tv(  56)  Pressure:   0.01 GPa
           Tv(  57)  Pressure:  -0.04 GPa
          SCF CALCULATIONS        =         15
          WALL-CLOCK TIME         =  5 MINUTES AND 11.594 SECONDS
          COMPUTATION TIME        =  8 MINUTES AND 14.005 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,3,3)
 Magnesium dibromide_(MgBr2)
 h=-125.3 hr=crc
 Mg     0.05740113 +1   0.03047915 +1  -0.02935240 +1
 Br     1.94973183 +1  -1.10285128 +1   1.59413600 +1
 Br    -1.85738729 +1   1.11774651 +1  -1.65966406 +1
 Mg     0.04550124 +1   0.04323960 +1  -6.22653947 +1
 Br     1.93428415 +1  -1.08709128 +1  -4.60426061 +1
 Br    -1.86696909 +1   1.12648390 +1  -7.85784685 +1
 Mg    -1.85171347 +1   3.32209740 +1  -0.04359978 +1
 Br     0.04336991 +1   2.22558720 +1   1.61049887 +1
 Br    -3.77113835 +1   4.44017219 +1  -1.64167704 +1
 Mg    -1.86062237 +1   3.33558961 +1  -6.24269614 +1
 Br     0.03182805 +1   2.24276325 +1  -4.58961374 +1
 Br    -3.77876772 +1   4.44973664 +1  -7.84068453 +1
 Mg    -3.76029409 +1   6.62349138 +1   0.00610099 +1
 Br    -1.86285404 +1   5.49316099 +1   1.63172580 +1
 Br    -5.68398126 +1   7.74234681 +1  -1.58802560 +1
 Mg    -3.77228511 +1   6.63425817 +1  -6.19062578 +1
 Br    -1.87563945 +1   5.50958350 +1  -4.56723772 +1
 Br    -5.69156638 +1   7.75261316 +1  -7.78682909 +1
 Mg     3.85855626 +1   0.02390762 +1  -0.00559531 +1
 Br     5.78099722 +1  -1.08813194 +1   1.58942771 +1
 Br     1.96963204 +1   1.13353300 +1  -1.65180246 +1
 Mg     3.84846963 +1   0.03357563 +1  -6.20645261 +1
 Br     5.76329974 +1  -1.07733388 +1  -4.60962315 +1
 Br     1.96225258 +1   1.13594568 +1  -7.85673863 +1
 Mg     1.94685077 +1   3.32876300 +1  -0.01635059 +1
 Br     3.86859783 +1   2.23635422 +1   1.60357169 +1
 Br     0.05552479 +1   4.45475659 +1  -1.64537381 +1
 Mg     1.94106396 +1   3.33503488 +1  -6.22274509 +1
 Br     3.85329195 +1   2.24810606 +1  -4.59508547 +1
 Br     0.05119719 +1   4.46076466 +1  -7.84858969 +1
 Mg     0.03538802 +1   6.62425394 +1   0.02716293 +1
 Br     1.95668533 +1   5.51314894 +1   1.63244746 +1
 Br    -1.85640692 +1   7.75641170 +1  -1.59908819 +1
 Mg     0.02831276 +1   6.63371001 +1  -6.17561723 +1
 Br     1.94167311 +1   5.52084187 +1  -4.56949941 +1
 Br    -1.86373326 +1   7.76199088 +1  -7.79932910 +1
 Mg     7.65644796 +1   0.02277422 +1  -0.06773105 +1
 Br     9.57087321 +1  -1.10053182 +1   1.53292785 +1
 Br     5.73709930 +1   1.10992637 +1  -1.68606434 +1
 Mg     7.64265057 +1   0.03100442 +1  -6.26566968 +1
 Br     9.55422681 +1  -1.08672041 +1  -4.66397393 +1
 Br     5.72982007 +1   1.11745473 +1  -7.88777722 +1
 Mg     5.74088031 +1   3.31962889 +1  -0.07573334 +1
 Br     7.66358428 +1   2.22938194 +1   1.54954938 +1
 Br     3.82501084 +1   4.42959715 +1  -1.67919845 +1
 Mg     5.72764333 +1   3.32969321 +1  -6.27601270 +1
 Br     7.64781425 +1   2.24356504 +1  -4.65269682 +1
 Br     3.81934471 +1   4.44196666 +1  -7.88363610 +1
 Mg     3.83052233 +1   6.60958938 +1  -0.02817779 +1
 Br     5.75759581 +1   5.50220812 +1   1.57566459 +1
 Br     1.91551308 +1   7.73384375 +1  -1.62672786 +1
 Mg     3.81752662 +1   6.62206753 +1  -6.22669781 +1
 Br     5.73886450 +1   5.51405613 +1  -4.62286656 +1
 Br     1.90937765 +1   7.74362170 +1  -7.83096261 +1
 Tv    -0.05022595 +1   0.03645190 +1 -12.43151728 +1
 Tv    -5.71592831 +1   9.91073369 +1   0.06979586 +1
 Tv    11.41889991 +1  -0.02444779 +1  -0.06516445 +1