SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 09:16:11 2021
                                                       No. of days remaining = 364

           Empirical Formula: F24 P4 Cs4  =    32 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)



     GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2187.57324 KCAL/MOL =   -9152.80643 KJ/MOL
          H.o.F. per unit cell    =       -546.89331 KCAL, for 4 unit cells, unit cell = F6 P1 Cs1
          TOTAL ENERGY            =     -11940.91465 EV
          ELECTRONIC ENERGY       =  -25497624.25337 EV
          CORE-CORE REPULSION     =   25485683.33872 EV

          VOLUME OF UNIT CELL     =        484.908 CUBIC ANGSTROMS

          DENSITY                 =          3.806 GRAMS/CC
                              A   =          7.843 ANGSTROMS
                              B   =          7.848 ANGSTROMS
                              C   =          7.879 ANGSTROMS
                            ALPHA =         89.804 DEGREES
                            BETA  =         89.960 DEGREES
                            GAMMA =         89.736 DEGREES


          GRADIENT NORM           =          4.32377 = 0.76434 PER ATOM
          NO. OF FILLED LEVELS    =         96
          IONIZATION POTENTIAL    =          9.969492 EV
          HOMO LUMO ENERGIES (EV) =         -9.969 -1.326
          MOLECULAR WEIGHT        =       1111.4782
           Pressure required to constrain translation vectors
           Tv(  33)  Pressure:   0.11 GPa
           Tv(  34)  Pressure:   0.09 GPa
           Tv(  35)  Pressure:   0.19 GPa
          SCF CALCULATIONS        =          1
          WALL-CLOCK TIME         =          8.129 SECONDS
          COMPUTATION TIME        =          8.113 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)

  F    -0.12074294 +1  -0.24076708 +1  -0.96128990 +1
  F    -2.95695039 +1  -4.13017847 +1  -2.16383915 +1
  F     2.40571278 +1  -4.05648296 +1  -1.44682101 +1
  F    -1.48182381 +1  -3.20917759 +1   5.04657762 +1
  F    -2.84546927 +1  -5.53125005 +1  -0.44112143 +1
  F    -2.07438754 +1  -1.12642526 +1  -1.56803232 +1
  F    -1.58579570 +1  -1.81306189 +1   3.30000431 +1
  F     4.37972208 +1  -3.18595225 +1  -0.85145025 +1
  F     2.59858986 +1  -1.86328853 +1  -1.13581067 +1
  F     0.17840144 +1  -3.14166947 +1   3.54791197 +1
  F    -1.80335610 +1  -0.33185988 +1   0.49769990 +1
  F    -3.16841619 +1  -6.32976133 +1  -2.50408551 +1
  F    -3.11485850 +1   0.73355510 +1  -0.94079944 +1
  F    -1.23401012 +1  -6.66885516 +1  -1.45769788 +1
  F     3.41337216 +1  -2.21386064 +1   0.89907615 +1
  F    -1.27746682 +1  -3.51834465 +1   1.91917756 +1
  F    -1.34704429 +1  -5.25669085 +1  -3.19601765 +1
  F    -1.15555860 +1   1.62321535 +1  -0.33985943 +1
  F    -1.15696041 +1  -4.91192905 +1   3.64892330 +1
  F     1.45615028 +1  -3.09542061 +1   0.31027096 +1
  F     3.21793375 +1  -4.42344914 +1   0.58831709 +1
  F    -2.93664135 +1  -3.57311906 +1   3.40317109 +1
  F    -1.42997477 +1   0.82601819 +1  -2.40626209 +1
  F    -1.02225547 +1  -4.47665012 +1  -1.13678403 +1
  P    -1.37924369 +1  -3.36372201 +1   3.48449038 +1
  P     2.91870402 +1  -3.14157677 +1  -0.27213486 +1
  P    -2.09651227 +1  -5.40334575 +1  -1.82086010 +1
  P    -1.61739587 +1   0.24918639 +1  -0.95408533 +1
 Cs     0.30745081 +1  -2.48428375 +1  -3.19915450 +1
 Cs    -3.94470638 +1  -2.72953706 +1   0.47679701 +1
 Cs     0.97893559 +1  -0.50718629 +1   2.02524142 +1
 Cs     0.50931624 +1  -6.02192945 +1   1.15121649 +1
 Tv     5.09895242 +1  -1.29737431 +1   5.81601559 +1
 Tv    -3.72257082 +1   5.25497305 +1   4.48462243 +1
 Tv     4.64808109 +1   5.71607224 +1  -2.79258896 +1