SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 22:39:08 2020
                                                       No. of days remaining = 314

           Empirical Formula: K54  =    54 atoms

 MS=27 MERS=(3,3,3) GNORM=4 UHF
 Potassium (K) (ICSD 44670)
 h=0 hr=element


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       1158.50664 KCAL/MOL =    4847.19177 KJ/MOL
          H.o.F. per unit cell    =         21.45383 KCAL, for  54 unit cells
          TOTAL ENERGY            =       -263.87630 EV
          ELECTRONIC ENERGY       =    -333329.24442 EV
          CORE-CORE REPULSION     =     333065.36812 EV

          VOLUME OF UNIT CELL     =        151.249 CUBIC ANGSTROMS

          DENSITY                 =          0.859 GRAMS/CC
                              A   =          5.328 ANGSTROMS
                              B   =          5.328 ANGSTROMS
                              C   =          5.328 ANGSTROMS
                            ALPHA =         90.000 DEGREES
                            BETA  =         90.000 DEGREES
                            GAMMA =         90.000 DEGREES


          VOLUME OF CLUSTER       =       4083.72330 ANGSTROMS**3 = 2459.274 CM**3/MOLE

          GRADIENT NORM           =          2.62692 = 0.35748 PER ATOM
          (SZ)                    =         27.000000
          (S**2)                  =        756.000000
          NO. OF ALPHA ELECTRONS  =         54
          NO. OF BETA  ELECTRONS  =          0
          IONIZATION POTENTIAL    =          0.000000 EV
          ALPHA SOMO LUMO (EV)    =         -4.883 -1.144
          MOLECULAR WEIGHT        =       2111.3082
           Pressure required to constrain translation vectors
           Tv(  55)  Pressure:   0.04 GPa
           Tv(  56)  Pressure:   0.04 GPa
           Tv(  57)  Pressure:   0.04 GPa
          SCF CALCULATIONS        =          2
          WALL-CLOCK TIME         =          3.187 SECONDS
          COMPUTATION TIME        =         17.071 SECONDS


          FINAL GEOMETRY OBTAINED
 MS=27 MERS=(3,3,3) GNORM=4 UHF
 Potassium (K) (ICSD 44670)
 h=0 hr=element
  K     0.00000000 +1   0.00000000 +1   0.00000000 +1
  K    -4.61418292 +1   0.00000000 +1   0.00000000 +1
  K     3.07612197 +1   4.35029344 +1   0.00000000 +1
  K    -1.53806094 +1   4.35029344 +1   0.00000000 +1
  K     6.15224394 +1   8.70058688 +1   0.00000000 +1
  K     1.53806103 +1   8.70058688 +1   0.00000000 +1
  K     3.07612197 +1  -2.17514672 +1  -3.76746464 +1
  K    -1.53806094 +1  -2.17514672 +1  -3.76746464 +1
  K     6.15224394 +1   2.17514672 +1  -3.76746464 +1
  K     1.53806103 +1   2.17514672 +1  -3.76746464 +1
  K     9.22836592 +1   6.52544016 +1  -3.76746464 +1
  K     4.61418300 +1   6.52544016 +1  -3.76746464 +1
  K     6.15224394 +1  -4.35029344 +1  -7.53492927 +1
  K     1.53806103 +1  -4.35029344 +1  -7.53492927 +1
  K     9.22836592 +1   0.00000000 +1  -7.53492927 +1
  K     4.61418300 +1   0.00000000 +1  -7.53492927 +1
  K    12.30448789 +1   4.35029344 +1  -7.53492927 +1
  K     7.69030497 +1   4.35029344 +1  -7.53492927 +1
  K     3.07612197 +1  -2.17514672 +1   3.76746464 +1
  K    -1.53806094 +1  -2.17514672 +1   3.76746464 +1
  K     6.15224394 +1   2.17514672 +1   3.76746464 +1
  K     1.53806103 +1   2.17514672 +1   3.76746464 +1
  K     9.22836592 +1   6.52544016 +1   3.76746464 +1
  K     4.61418300 +1   6.52544016 +1   3.76746464 +1
  K     6.15224394 +1  -4.35029344 +1   0.00000000 +1
  K     1.53806103 +1  -4.35029344 +1   0.00000000 +1
  K     9.22836592 +1   0.00000000 +1   0.00000000 +1
  K     4.61418300 +1   0.00000000 +1   0.00000000 +1
  K    12.30448789 +1   4.35029344 +1   0.00000000 +1
  K     7.69030497 +1   4.35029344 +1   0.00000000 +1
  K     9.22836592 +1  -6.52544016 +1  -3.76746464 +1
  K     4.61418300 +1  -6.52544016 +1  -3.76746464 +1
  K    12.30448789 +1  -2.17514672 +1  -3.76746464 +1
  K     7.69030497 +1  -2.17514672 +1  -3.76746464 +1
  K    15.38060986 +1   2.17514672 +1  -3.76746464 +1
  K    10.76642694 +1   2.17514672 +1  -3.76746464 +1
  K     6.15224394 +1  -4.35029344 +1   7.53492927 +1
  K     1.53806103 +1  -4.35029344 +1   7.53492927 +1
  K     9.22836592 +1   0.00000000 +1   7.53492927 +1
  K     4.61418300 +1   0.00000000 +1   7.53492927 +1
  K    12.30448789 +1   4.35029344 +1   7.53492927 +1
  K     7.69030497 +1   4.35029344 +1   7.53492927 +1
  K     9.22836592 +1  -6.52544016 +1   3.76746464 +1
  K     4.61418300 +1  -6.52544016 +1   3.76746464 +1
  K    12.30448789 +1  -2.17514672 +1   3.76746464 +1
  K     7.69030497 +1  -2.17514672 +1   3.76746464 +1
  K    15.38060986 +1   2.17514672 +1   3.76746464 +1
  K    10.76642694 +1   2.17514672 +1   3.76746464 +1
  K    12.30448789 +1  -8.70058688 +1   0.00000000 +1
  K     7.69030497 +1  -8.70058688 +1   0.00000000 +1
  K    15.38060986 +1  -4.35029344 +1   0.00000000 +1
  K    10.76642694 +1  -4.35029344 +1   0.00000000 +1
  K    18.45673183 +1   0.00000000 +1   0.00000000 +1
  K    13.84254892 +1   0.00000000 +1   0.00000000 +1
 Tv     9.22836592 +1  13.05088033 +1   0.00000000 +1
 Tv     9.22836592 +1  -6.52544016 +1 -11.30239391 +1
 Tv     9.22836592 +1  -6.52544016 +1  11.30239391 +1