SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 06:48:49 2020
                                                       No. of days remaining = 314

           Empirical Formula: Ga16 Br48  =    64 atoms

 MERS=(1,2,2) GNORM=4
 Gallium tribromide (GaBr3) (ICSD 413456)
 h=-92.4 hr=crc


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -1578.38242 KCAL/MOL =   -6603.95203 KJ/MOL
          H.o.F. per unit cell    =        -98.64890 KCAL, for  16 unit cells
          TOTAL ENERGY            =     -11705.71295 EV
          ELECTRONIC ENERGY       =  -34197301.73793 EV
          CORE-CORE REPULSION     =   34185596.02498 EV

          VOLUME OF UNIT CELL     =        403.883 CUBIC ANGSTROMS

          DENSITY                 =          5.089 GRAMS/CC
                              A   =         10.089 ANGSTROMS
                              B   =          5.077 ANGSTROMS
                              C   =          8.298 ANGSTROMS
                            ALPHA =         90.046 DEGREES
                            BETA  =        108.154 DEGREES
                            GAMMA =         90.062 DEGREES


          VOLUME OF CLUSTER       =       1615.53213 ANGSTROMS**3 =  972.896 CM**3/MOLE

          GRADIENT NORM           =          3.57513 = 0.44689 PER ATOM
          NO. OF FILLED LEVELS    =        192
          IONIZATION POTENTIAL    =          9.903594 EV
          HOMO LUMO ENERGIES (EV) =         -9.904 -1.265
          MOLECULAR WEIGHT        =       4951.1520
           Pressure required to constrain translation vectors
           Tv(  65)  Pressure:   0.03 GPa
           Tv(  66)  Pressure:  -0.04 GPa
           Tv(  67)  Pressure:  -0.01 GPa
          SCF CALCULATIONS        =          6
          WALL-CLOCK TIME         =  3 MINUTES AND  2.937 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND 36.964 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,2) GNORM=4
 Gallium tribromide (GaBr3) (ICSD 413456)
 h=-92.4 hr=crc
 Ga    -0.00439081 +1  -0.39620705 +1  -0.09112726 +1
 Ga    -3.70059466 +1  -1.85601152 +1   5.11348580 +1
 Ga    -2.63077211 +1   1.51271514 +1   0.73321128 +1
 Ga    -1.04809597 +1  -3.75819271 +1   4.33559662 +1
 Br     0.73693972 +1  -0.27197721 +1  -2.19012649 +1
 Br    -5.71928251 +1  -2.70827046 +1   4.70223886 +1
 Br    -3.37551198 +1   1.36388955 +1   2.82979149 +1
 Br     0.97242095 +1  -2.91411786 +1   4.75625414 +1
 Br     0.82157462 +1  -1.72209984 +1   1.49931480 +1
 Br    -3.27448525 +1   0.15209942 +1   5.98204229 +1
 Br    -3.45271507 +1   2.82862348 +1  -0.86713475 +1
 Br    -1.47637073 +1  -5.77385263 +1   3.48257895 +1
 Br    -2.38988573 +1  -0.69870971 +1  -0.17602140 +1
 Br    -2.36290144 +1  -2.14002466 +1   3.13798564 +1
 Br    -0.24724308 +1   1.81679361 +1   0.81535252 +1
 Br    -2.38347809 +1  -3.47150235 +1   6.31442863 +1
 Ga    -2.25205780 +1  -1.64047802 +1  -4.47924822 +1
 Ga    -5.94449202 +1  -3.10543910 +1   0.72343626 +1
 Ga    -4.87647389 +1   0.27872640 +1  -3.65358959 +1
 Ga    -3.28077720 +1  -4.99524597 +1  -0.05671886 +1
 Br    -1.50495423 +1  -1.50195994 +1  -6.57478987 +1
 Br    -7.96290573 +1  -3.95423565 +1   0.30394035 +1
 Br    -5.61847763 +1   0.12375176 +1  -1.55711651 +1
 Br    -1.26218019 +1  -4.14499463 +1   0.36285671 +1
 Br    -1.42625858 +1  -2.97300960 +1  -2.89460130 +1
 Br    -5.51933160 +1  -1.09447056 +1   1.58538325 +1
 Br    -5.69341374 +1   1.59942113 +1  -5.25174732 +1
 Br    -3.71524139 +1  -7.00924357 +1  -0.90932269 +1
 Br    -4.63649701 +1  -1.93062251 +1  -4.57081413 +1
 Br    -4.60366349 +1  -3.38253461 +1  -1.25188395 +1
 Br    -2.49141822 +1   0.56579789 +1  -3.55878587 +1
 Br    -4.62066396 +1  -4.71260754 +1   1.92056508 +1
 Ga     5.10833948 +1  -6.92505982 +1  -0.85955593 +1
 Ga     1.41441173 +1  -8.37847624 +1   4.35025658 +1
 Ga     2.48118512 +1  -5.00809116 +1  -0.03672190 +1
 Ga     4.07316750 +1 -10.27613324 +1   3.57144117 +1
 Br     5.85025632 +1  -6.78246299 +1  -2.95756217 +1
 Br    -0.60719640 +1  -9.22590665 +1   3.93639952 +1
 Br     1.73496541 +1  -5.14090304 +1   2.06101167 +1
 Br     6.09241736 +1  -9.42818799 +1   3.99325818 +1
 Br     5.93487943 +1  -8.25094752 +1   0.73064183 +1
 Br     1.83914845 +1  -6.36582816 +1   5.21257804 +1
 Br     1.65991337 +1  -3.69455745 +1  -1.64161164 +1
 Br     3.64109843 +1 -12.28596486 +1   2.70836799 +1
 Br     2.72360847 +1  -7.22303965 +1  -0.94181748 +1
 Br     2.75440290 +1  -8.66324913 +1   2.37335968 +1
 Br     4.86639378 +1  -4.71577871 +1   0.05537762 +1
 Br     2.73343952 +1  -9.99408951 +1   5.54869825 +1
 Ga     2.86650965 +1  -8.16432997 +1  -5.25484536 +1
 Ga    -0.83204087 +1  -9.62394312 +1  -0.03737193 +1
 Ga     0.23556989 +1  -6.25106380 +1  -4.42228268 +1
 Ga     1.83045409 +1 -11.52201484 +1  -0.81568105 +1
 Br     3.60070422 +1  -8.01734032 +1  -7.35557313 +1
 Br    -2.85332030 +1 -10.46651551 +1  -0.46294874 +1
 Br    -0.50958322 +1  -6.39319347 +1  -2.32475320 +1
 Br     3.84977334 +1 -10.66563089 +1  -0.40934225 +1
 Br     3.69481878 +1  -9.48763165 +1  -3.66408000 +1
 Br    -0.40257582 +1  -7.61147973 +1   0.82360188 +1
 Br    -0.58244264 +1  -4.92515446 +1  -6.01712636 +1
 Br     1.39327930 +1 -13.53483819 +1  -1.66990013 +1
 Br     0.48128161 +1  -8.46072168 +1  -5.33639283 +1
 Br     0.51042813 +1  -9.90868439 +1  -2.01234662 +1
 Br     2.62148622 +1  -5.96072893 +1  -4.33157570 +1
 Br     0.48949195 +1 -11.23810009 +1   1.15866085 +1
 Tv     4.34385477 +1   7.95351909 +1  -4.43290228 +1
 Tv    -4.47176734 +1  -2.46392819 +1  -8.77777630 +1
 Tv    10.20986750 +1 -12.99275345 +1  -1.53891819 +1