SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 12:01:12 2020
                                                       No. of days remaining = 314

           Empirical Formula: K32 F32  =    64 atoms

 MERS=(2,2,2) SYMMETRY GNORM=4
 Potassium fluoride (KF)
 h=-135.6 hr=crc05


     HEAT OF FORMATION MINIMIZED IN ONE LINE SEARCH
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -4547.26762 KCAL/MOL =  -19025.76773 KJ/MOL
          H.o.F. per unit cell    =       -142.10211 KCAL, for  32 unit cells
          TOTAL ENERGY            =     -15215.18764 EV
          ELECTRONIC ENERGY       =  -16135276.40341 EV
          CORE-CORE REPULSION     =   16120061.21578 EV

          VOLUME OF UNIT CELL     =        138.611 CUBIC ANGSTROMS

          DENSITY                 =          2.784 GRAMS/CC
                              A   =          5.175 ANGSTROMS
                              B   =          5.175 ANGSTROMS
                              C   =          5.175 ANGSTROMS
                            ALPHA =         90.000 DEGREES
                            BETA  =         90.000 DEGREES
                            GAMMA =         90.000 DEGREES


          VOLUME OF CLUSTER       =       1108.89194 ANGSTROMS**3 =  667.790 CM**3/MOLE

          NO. OF FILLED LEVELS    =        128
          IONIZATION POTENTIAL    =         13.218804 EV
          HOMO LUMO ENERGIES (EV) =        -13.219  0.636
          MOLECULAR WEIGHT        =       1859.0944
          SCF CALCULATIONS        =         18
          WALL-CLOCK TIME         =         25.441 SECONDS
          COMPUTATION TIME        =  1 MINUTE AND  2.035 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,2) SYMMETRY GNORM=4
 Potassium fluoride (KF)
 h=-135.6 hr=crc05
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     2.58763540 +1    0.0000000 +0    0.0000000 +0     1     0     0
  K     3.65946908 +0   90.0000000 +0    0.0000000 +0     1     2     0
  F     4.48191598 +0   54.7356100 +0    0.0000000 +0     1     2     3
  K     3.65946908 +0   45.0000000 +0   45.0000000 +0     1     2     3
  F     2.58763540 +0   90.0000000 +0   45.0000000 +0     1     2     3
  K     3.65946908 +0   45.0000000 +0  -45.0000000 +0     1     2     3
  F     2.58763540 +0   90.0000000 +0  -45.0000000 +0     1     2     3
  K     5.17527080 +0  180.0000000 +0    0.0000000 +0     1     2     3
  F     2.58763540 +0  180.0000000 +0    0.0000000 +0     1     2     3
  K     3.65946908 +0   90.0000000 +0  -45.0000000 +0     9     1     6
  F     4.48191598 +0  125.2643900 +0    0.0000000 +0     1     2     3
  K     3.65946908 +0  135.0000000 +0   45.0000000 +0     1     2     3
  F     2.58763540 +0   90.0000000 +0    0.0000000 +0     9     1     6
  K     3.65946908 +0  135.0000000 +0  -45.0000000 +0     1     2     3
  F     2.58763540 +0   90.0000000 +0  -90.0000000 +0     9     1     6
  K     5.17527080 +0   90.0000000 +0  135.0000000 +0     1     2     3
  F     2.58763540 +0   90.0000000 +0    0.0000000 +0    17     1     2
  K     3.65946908 +0   90.0000000 +0   90.0000000 +0     1     2     3
  F     4.48191598 +0   54.7356100 +0   90.0000000 +0     1     2     3
  K     3.65946908 +0   90.0000000 +0  -45.0000000 +0    17     1     2
  F     2.58763540 +0   90.0000000 +0  -90.0000000 +0    17     1     2
  K     3.65946908 +0   45.0000000 +0  135.0000000 +0     1     2     3
  F     2.58763540 +0   90.0000000 +0  135.0000000 +0     1     2     3
  K     5.17527080 +0   90.0000000 +0   90.0000000 +0     9     1     6
  F     2.58763540 +0   90.0000000 +0  180.0000000 +0    17     1     2
  K     3.65946908 +0   90.0000000 +0   45.0000000 +0     9     1     6
  F     4.48191598 +0  125.2643900 +0   90.0000000 +0     1     2     3
  K     3.65946908 +0   90.0000000 +0 -135.0000000 +0    17     1     2
  F     2.58763540 +0   90.0000000 +0  -90.0000000 +0    25     9     1
  K     3.65946908 +0  135.0000000 +0  135.0000000 +0     1     2     3
  F     2.58763540 +0   90.0000000 +0   90.0000000 +0     9     1     6
  K     5.17527080 +0   90.0000000 +0 -135.0000000 +0     1     2     3
  F     2.58763540 +0   90.0000000 +0    0.0000000 +0    33     1     2
  K     3.65946908 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  F     4.48191598 +0   54.7356100 +0  -90.0000000 +0     1     2     3
  K     3.65946908 +0   45.0000000 +0 -135.0000000 +0     1     2     3
  F     2.58763540 +0   90.0000000 +0 -135.0000000 +0     1     2     3
  K     3.65946908 +0   90.0000000 +0   45.0000000 +0    33     1     2
  F     2.58763540 +0   90.0000000 +0   90.0000000 +0    33     1     2
  K     5.17527080 +0   90.0000000 +0  180.0000000 +0     9     1     6
  F     2.58763540 +0   90.0000000 +0  180.0000000 +0    33     1     2
  K     3.65946908 +0   90.0000000 +0 -135.0000000 +0     9     1     6
  F     4.48191598 +0  125.2643900 +0  -90.0000000 +0     1     2     3
  K     3.65946908 +0  135.0000000 +0 -135.0000000 +0     1     2     3
  F     2.58763540 +0   90.0000000 +0  180.0000000 +0     9     1     6
  K     3.65946908 +0   90.0000000 +0  135.0000000 +0    33     1     2
  F     2.58763540 +0   90.0000000 +0   90.0000000 +0    41     9     1
  K     5.17527080 +0   90.0000000 +0   90.0000000 +0    17     1     2
  F     2.58763540 +0   90.0000000 +0  -90.0000000 +0    49    17     1
  K     3.65946908 +0   90.0000000 +0  180.0000000 +0     1     2     3
  F     4.48191598 +0   54.7356100 +0  180.0000000 +0     1     2     3
  K     3.65946908 +0   90.0000000 +0   45.0000000 +0    17     1     2
  F     2.58763540 +0   90.0000000 +0   90.0000000 +0    17     1     2
  K     3.65946908 +0   90.0000000 +0  -45.0000000 +0    33     1     2
  F     2.58763540 +0   90.0000000 +0  -90.0000000 +0    33     1     2
  K     5.17527080 +0   90.0000000 +0   90.0000000 +0    25     9     1
  F     2.58763540 +0   90.0000000 +0   90.0000000 +0    49    17     1
  K     3.65946908 +0   90.0000000 +0  135.0000000 +0     9     1     6
  F     4.48191598 +0  125.2643900 +0  180.0000000 +0     1     2     3
  K     3.65946908 +0   90.0000000 +0  135.0000000 +0    17     1     2
  F     2.58763540 +0   90.0000000 +0   90.0000000 +0    25     9     1
  K     3.65946908 +0   90.0000000 +0 -135.0000000 +0    33     1     2
  F     2.58763540 +0   90.0000000 +0  -90.0000000 +0    41     9     1
 XX     5.17527080 +0  180.0000000 +0    0.0000000 +0     9     1     6
 XX     5.17527080 +0  180.0000000 +0    0.0000000 +0    17     1     2
 XX     5.17527080 +0  180.0000000 +0    0.0000000 +0    33     1     2
 Tv    10.35054160 +0    0.0000000 +0    0.0000000 +0     1    65    25
 Tv    10.35054160 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv    10.35054160 +0    0.0000000 +0    0.0000000 +0     1    67     2

   2 19  1.414213562    3
   2 19  1.732050808    4
   2 19  2.000000000    9
   2 19  4.000000000   68
   2  1    6    8   10   14   16   18   22   24   26   30
   2  1   32   34   38   40   42   46   48   50   54   56
   2  1   58   62   64
   3  1    5    7   11   13   15   19   21   23   27   29
   3  1   31   35   37   39   43   45   47   51   53   55
   3  1   59   61   63
   3  2    6    8   11   14   16   17   18   19   21   22
   3  2   24   25   26   27   29   30   32   33   34   35
   3  2   38   39   40   41   42   43   46   47   48   49
   3  2   50   51   53   54   55   56   57   58   59   61
   3  2   62   63   64
   4  1   12   20   28   36   44   52   60
   4  2   20   36   52
   4  3    9   10   12   14   18   34   65   66   67
   5  2    7   23   37
   5  3    6   13   27   39   53
   5 14    7    8   11   15   21   55
   9  1   17   25   33   41   49   57   65   66   67
   9  2   10   65   66   67
  12  2   28   44   60
  13  2   15   31   45
  16  3   22   30   35   36   44   50   56   64
  16 14   19   20   25   28   32   40   48   49   54   57
  16 14   58   62
  17  3   23   24   31   47   59   61
  17 14   29   33   37   38   43   45   63
  26  3   41   42   46   51   52   60
  68  1   69   70