SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.046M)
                                                       Sun Feb 23 23:52:37 2020
                                                       No. of days remaining = 357

           Empirical Formula: Cu32 Br32  =    64 atoms

 MERS=(2,2,2) PL GNORM=4
 Copper(i) bromide (CuBr)
 h=-25 hr=crc


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -668.96065 KCAL/MOL =   -2798.93136 KJ/MOL
          H.o.F. per unit cell    =        -20.90502 KCAL, for  32 unit cells
          TOTAL ENERGY            =     -28798.69745 EV
          ELECTRONIC ENERGY       =  -80796455.89615 EV
          CORE-CORE REPULSION     =   80767657.19869 EV

          VOLUME OF UNIT CELL     =        210.062 CUBIC ANGSTROMS

          DENSITY                 =          4.536 GRAMS/CC
                              A   =          5.953 ANGSTROMS
                              B   =          5.941 ANGSTROMS
                              C   =          5.939 ANGSTROMS
                            ALPHA =         89.722 DEGREES
                            BETA  =         89.790 DEGREES
                            GAMMA =         90.270 DEGREES


          VOLUME OF CLUSTER       =       1680.49861 ANGSTROMS**3 = 1012.019 CM**3/MOLE

          GRADIENT NORM           =          8.13556 = 1.01695 PER ATOM
          NO. OF FILLED LEVELS    =        288
          IONIZATION POTENTIAL    =          9.368514 EV
          HOMO LUMO ENERGIES (EV) =         -9.369 -1.308
          MOLECULAR WEIGHT        =       4590.4000
           Pressure required to constrain translation vectors
           Tv(  65)  Pressure:   0.16 GPa
           Tv(  66)  Pressure:   0.23 GPa
           Tv(  67)  Pressure:   0.16 GPa
          SCF CALCULATIONS        =         12
          WALL-CLOCK TIME         = 11 MINUTES AND  7.750 SECONDS
          COMPUTATION TIME        = 13 MINUTES AND 20.327 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,2) PL GNORM=4
 Copper(i) bromide (CuBr)
 h=-25 hr=crc
 Cu    -0.16343022 +1  -0.08766587 +1   0.10873343 +1
 Cu    -0.18596148 +1  -2.54243801 +1  -3.30155106 +1
 Cu    -2.29257892 +1   1.11587767 +1  -3.29706604 +1
 Cu     1.93388353 +1   1.09364222 +1  -3.30131767 +1
 Br    -0.18400017 +1  -0.10620762 +1  -2.46143349 +1
 Br    -0.18718330 +1   2.33825539 +1   0.96743689 +1
 Br     1.93721861 +1  -1.31200485 +1   0.94852255 +1
 Br    -2.27579293 +1  -1.30697442 +1   0.95249351 +1
 Cu     4.03520439 +1  -2.53644272 +1  -3.28659902 +1
 Cu     4.03581977 +1  -4.98843467 +1  -6.71202099 +1
 Cu     1.91889855 +1  -1.35137964 +1  -6.71368485 +1
 Cu     6.13370004 +1  -1.34303541 +1  -6.72238664 +1
 Br     4.03091440 +1  -2.55476706 +1  -5.86152076 +1
 Br     4.05334184 +1  -0.09437661 +1  -2.47465496 +1
 Br     6.14569119 +1  -3.75600914 +1  -2.44923209 +1
 Br     1.92216785 +1  -3.74234395 +1  -2.43943298 +1
 Cu    -0.17116594 +1   4.76519110 +1  -3.28917262 +1
 Cu    -0.15501273 +1   2.30278335 +1  -6.71576369 +1
 Cu    -2.28631977 +1   5.97005545 +1  -6.70408288 +1
 Cu     1.90906396 +1   5.96610854 +1  -6.70369261 +1
 Br    -0.18777964 +1   4.73701828 +1  -5.86119236 +1
 Br    -0.20188383 +1   7.19644555 +1  -2.45051716 +1
 Br     1.92555308 +1   3.52440725 +1  -2.45903342 +1
 Br    -2.28749989 +1   3.55021305 +1  -2.45577292 +1
 Cu     4.03718754 +1   2.33006893 +1  -6.71489140 +1
 Cu     4.03665019 +1  -0.11089443 +1 -10.12693138 +1
 Cu     1.91551253 +1   3.55281997 +1 -10.14320656 +1
 Cu     6.13073771 +1   3.53832720 +1 -10.15276526 +1
 Br     4.02350219 +1   2.32877166 +1  -9.29254001 +1
 Br     4.03348829 +1   4.76165644 +1  -5.87732385 +1
 Br     6.13248971 +1   1.08812748 +1  -5.86781394 +1
 Br     1.94557169 +1   1.08455749 +1  -5.87202801 +1
 Cu     4.02288287 +1   2.32986680 +1   3.52990165 +1
 Cu     4.02587547 +1  -0.07313128 +1   0.08606402 +1
 Cu     1.91061994 +1   3.55698044 +1   0.10794817 +1
 Cu     6.11118078 +1   3.57532897 +1   0.10255127 +1
 Br     4.01750907 +1   2.34737663 +1   0.95288694 +1
 Br     4.02012729 +1   4.76514363 +1   4.37769748 +1
 Br     6.12750332 +1   1.11435039 +1   4.38405224 +1
 Br     1.93505198 +1   1.09232108 +1   4.39026124 +1
 Cu     8.17196827 +1  -0.09703144 +1   0.10989709 +1
 Cu     8.27062638 +1  -2.57621361 +1  -3.29858379 +1
 Cu     6.18438774 +1   1.08463094 +1  -3.30024027 +1
 Cu    10.36054951 +1   1.12008248 +1  -3.30150146 +1
 Br     8.27433092 +1  -0.13692983 +1  -2.45833698 +1
 Br     8.20649456 +1   2.33571720 +1   0.95016410 +1
 Br    10.31187853 +1  -1.28585676 +1   0.94845325 +1
 Br     6.09470927 +1  -1.33486991 +1   0.96202371 +1
 Cu     4.01841078 +1   7.21513966 +1   0.11209746 +1
 Cu     4.02560449 +1   4.72965117 +1  -3.30963393 +1
 Cu     1.91084055 +1   8.38210087 +1  -3.31773048 +1
 Cu     6.09865472 +1   8.40540369 +1  -3.30380743 +1
 Br     4.01043877 +1   7.16535740 +1  -2.45971407 +1
 Br     4.01157206 +1   9.64269719 +1   0.96368205 +1
 Br     6.13019258 +1   5.99907776 +1   0.95460983 +1
 Br     1.92092659 +1   5.98403107 +1   0.96464472 +1
 Cu     8.21297425 +1   4.77210482 +1  -3.28812565 +1
 Cu     8.23851462 +1   2.29331533 +1  -6.71313654 +1
 Cu     6.16309019 +1   5.94723617 +1  -6.71447069 +1
 Cu    10.34429954 +1   5.99445639 +1  -6.71113661 +1
 Br     8.26120954 +1   4.73180381 +1  -5.86177579 +1
 Br     8.22292882 +1   7.20828024 +1  -2.46330569 +1
 Br    10.33351747 +1   3.55422004 +1  -2.46109231 +1
 Br     6.12616551 +1   3.51874777 +1  -2.46385192 +1
 Tv     8.43747492 +1  -4.87811914 +1  -6.83979655 +1
 Tv    -0.00284268 +1   9.71819970 +1  -6.83686928 +1
 Tv     8.41196334 +1   4.87425270 +1   6.82496811 +1