SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Wed Feb 24 05:22:27 2021
                                                       No. of days remaining = 363

           Empirical Formula: O32 Mg8 Cr16  =    56 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Magnesium dichromate (MgCr2O4) (ICSD 160953)
 h=-426.3 hr=guess


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

          HEAT OF FORMATION       =      -3466.88489 KCAL/MOL =  -14505.44637 KJ/MOL
          H.o.F. per unit cell    =       -433.36061 KCAL, for 8 unit cells, unit cell = O4 Mg1 Cr2
          TOTAL ENERGY            =     -14054.66863 EV
          ELECTRONIC ENERGY       =  -38869120.94212 EV
          CORE-CORE REPULSION     =   38855066.27350 EV

          VOLUME OF UNIT CELL     =        702.690 CUBIC ANGSTROMS

          DENSITY                 =          3.635 GRAMS/CC
                              A   =          8.814 ANGSTROMS
                              B   =          8.943 ANGSTROMS
                              C   =          8.922 ANGSTROMS
                            ALPHA =         89.156 DEGREES
                            BETA  =         90.014 DEGREES
                            GAMMA =         92.115 DEGREES


          GRADIENT NORM           =          2.86841 = 0.38331 PER ATOM
          NO. OF FILLED LEVELS    =        152
          IONIZATION POTENTIAL    =          4.764350 EV
          HOMO LUMO ENERGIES (EV) =         -4.764  0.231
          MOLECULAR WEIGHT        =       1538.3568
           Pressure required to constrain translation vectors
           Tv(  57)  Pressure:  -0.02 GPa
           Tv(  58)  Pressure:  -0.03 GPa
           Tv(  59)  Pressure:  -0.08 GPa
          SCF CALCULATIONS        =         15
          WALL-CLOCK TIME         =  8 MINUTES AND 35.768 SECONDS
          COMPUTATION TIME        =  8 MINUTES AND 32.570 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Magnesium dichromate (MgCr2O4) (ICSD 160953)
 h=-426.3 hr=guess
 Mg    -0.22799839 +1   0.05464304 +1  -0.10845771 +1
 Mg     1.51852660 +1  -7.23383031 +1  -0.15174005 +1
 Mg     4.99320984 +1   3.61451369 +1  -0.03610832 +1
 Mg     6.38569313 +1  -3.56657922 +1  -0.11263058 +1
 Mg     5.06848738 +1  -1.81372376 +1   3.17267746 +1
 Mg     1.17258436 +1  -2.00867634 +1   3.27988570 +1
 Mg     5.15541718 +1  -1.61801029 +1  -3.08649278 +1
 Mg     1.21514923 +1  -1.78992221 +1  -3.21059462 +1
 Cr     5.64090953 +1  -0.01553477 +1  -0.01516853 +1
 Cr    -1.81443147 +1  -5.35801347 +1   0.15105060 +1
 Cr    -1.93189435 +1   2.75125199 +1  -4.71890124 +1
 Cr    -1.95871897 +1   2.77233240 +1   4.85487544 +1
 Cr     0.58780884 +1  -3.56140606 +1   0.04156655 +1
 Cr     3.03342110 +1  -1.78052527 +1  -0.06143320 +1
 Cr    -2.00455456 +1   2.78888870 +1   1.58306397 +1
 Cr    -2.06126232 +1   2.81237761 +1  -1.60679668 +1
 Cr     0.62221471 +1   1.90344407 +1  -3.18038227 +1
 Cr    -1.98033861 +1   0.09613173 +1   3.16432853 +1
 Cr     3.09786770 +1   0.99224392 +1  -1.59877284 +1
 Cr    -1.96352425 +1  -2.66011338 +1   1.65166802 +1
 Cr     0.51494842 +1   1.77144151 +1   3.05738449 +1
 Cr    -1.92951929 +1   0.06017597 +1  -3.19403086 +1
 Cr    -1.96547078 +1  -2.72635654 +1  -1.62485595 +1
 Cr     3.06560127 +1   0.88751325 +1   1.51214821 +1
  O     1.97537773 +1  -0.15044310 +1   0.73741686 +1
  O    -1.11336015 +1  -2.29613140 +1  -0.23193302 +1
  O     0.08884920 +1   1.30793839 +1  -1.77270775 +1
  O    -1.11534940 +1   0.78324159 +1   1.84601078 +1
  O    -1.01712281 +1  -7.33961095 +1  -0.17144323 +1
  O     7.22001309 +1  -1.92434839 +1   0.79588785 +1
  O     1.63901959 +1  -2.74054687 +1   5.49125446 +1
  O     2.62123699 +1  -2.43961605 +1  -4.89276956 +1
  O    -3.07211858 +1  -3.65913068 +1   0.89634953 +1
  O     3.73444008 +1   1.80572972 +1  -0.30319564 +1
  O    -0.32972737 +1   1.01425881 +1   4.28110269 +1
  O    -0.80291402 +1   0.83885804 +1  -4.23407671 +1
  O     4.00476749 +1  -3.81615488 +1  -0.32061748 +1
  O     1.91214903 +1  -5.13044639 +1   0.75171713 +1
  O     1.27647237 +1  -2.72655060 +1  -1.19604031 +1
  O     2.20552199 +1  -2.59205401 +1   1.24258703 +1
  O    -3.01529108 +1   2.41443101 +1  -2.90408037 +1
  O    -0.69768511 +1   3.49415564 +1   2.35411968 +1
  O     4.48177677 +1  -0.76633549 +1   1.00662524 +1
  O    -0.79809482 +1  -4.81214162 +1  -1.06884736 +1
  O     4.21845690 +1   1.88984716 +1  -4.06671094 +1
  O     2.26975282 +1   0.34345115 +1  -2.94839732 +1
  O    -3.43057974 +1  -1.13801357 +1   1.96014072 +1
  O     2.08574982 +1   3.25985950 +1  -2.04688310 +1
  O    -2.63771148 +1   2.12362200 +1   3.45742833 +1
  O    -0.60798477 +1   3.41156241 +1  -3.90427393 +1
  O    -0.34755444 +1  -4.14319626 +1   1.35796508 +1
  O     3.74406113 +1  -1.46524136 +1  -1.47772724 +1
  O     4.35172286 +1   1.59449981 +1   2.23002992 +1
  O     2.14052062 +1   0.37605280 +1   3.34774075 +1
  O     1.32147916 +1   2.16792301 +1   1.65047286 +1
  O    -3.11989023 +1  -0.59637157 +1  -2.25119845 +1
 Tv     4.99133195 +1   3.54287580 +1   6.34134572 +1
 Tv     5.08170400 +1   3.55406400 +1  -6.44426905 +1
 Tv     5.21446050 +1  -7.23917950 +1  -0.06291564 +1