SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 04:13:16 2021
                                                       No. of days remaining = 364

           Empirical Formula: O16 K8 S4  =    28 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Arcanite (K2SO4)
 h=-343.6 hr=crc05


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

          HEAT OF FORMATION       =      -1252.30765 KCAL/MOL =   -5239.65519 KJ/MOL
          H.o.F. per unit cell    =       -313.07691 KCAL, for 4 unit cells, unit cell = O4 K2 S1
          TOTAL ENERGY            =      -5504.65085 EV
          ELECTRONIC ENERGY       =   -9108271.97449 EV
          CORE-CORE REPULSION     =    9102767.32364 EV

          VOLUME OF UNIT CELL     =        495.759 CUBIC ANGSTROMS

          DENSITY                 =          2.335 GRAMS/CC
                              A   =          7.713 ANGSTROMS
                              B   =         10.915 ANGSTROMS
                              C   =          5.889 ANGSTROMS
                            ALPHA =         90.206 DEGREES
                            BETA  =         89.696 DEGREES
                            GAMMA =         90.232 DEGREES


          GRADIENT NORM           =          3.63489 = 0.68693 PER ATOM
          NO. OF FILLED LEVELS    =         64
          IONIZATION POTENTIAL    =          9.747765 EV
          HOMO LUMO ENERGIES (EV) =         -9.748  2.680
          MOLECULAR WEIGHT        =        697.0168
           Pressure required to constrain translation vectors
           Tv(  29)  Pressure:   0.11 GPa
           Tv(  30)  Pressure:   0.10 GPa
           Tv(  31)  Pressure:  -0.06 GPa
          SCF CALCULATIONS        =         12
          WALL-CLOCK TIME         =  1 MINUTE AND 16.757 SECONDS
          COMPUTATION TIME        =  1 MINUTE AND 16.288 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Arcanite (K2SO4)
 h=-343.6 hr=crc05
  K    -0.10713686 +1   0.21883373 +1   0.05346116 +1
  K     1.31023192 +1  -2.11372078 +1  -2.91288287 +1
  S     3.01440801 +1  -5.26663384 +1  -2.91416984 +1
  O     1.51779163 +1  -5.25869708 +1  -2.97094969 +1
  O     3.56496822 +1  -3.84158358 +1  -2.87061040 +1
  O     3.56897808 +1  -5.94013866 +1  -4.13708833 +1
  O     3.46837716 +1  -5.98622492 +1  -1.67606085 +1
  K    -1.14298356 +1   5.69893061 +1  -2.90152325 +1
  K    -3.97281830 +1  -3.55031953 +1   0.04376397 +1
  K     2.73568485 +1   1.95174604 +1  -2.94079297 +1
  K     1.27943400 +1   4.27262536 +1   0.04354864 +1
  K    -2.56792469 +1   3.30665628 +1   0.03817910 +1
  K    -2.53171383 +1  -1.16143263 +1  -2.91215260 +1
  S    -0.44341340 +1  -3.44798108 +1   0.02974170 +1
  S    -0.79960707 +1   2.00090551 +1  -2.90930543 +1
  O     1.05178805 +1  -3.38707683 +1   0.09656356 +1
  O    -0.94518899 +1  -4.89221173 +1  -0.00861896 +1
  O    -0.28536912 +1   0.56612424 +1  -2.81423145 +1
  O    -0.91624807 +1  -2.75315958 +1  -1.21423745 +1
  O     2.95327691 +1  -0.55662022 +1  -1.20813035 +1
  O    -0.37949159 +1   2.75053718 +1  -1.67943295 +1
  O    -0.18394008 +1   2.62239235 +1  -4.13187012 +1
  O     2.83593479 +1  -0.46065525 +1   1.25173189 +1
  O    -1.03222912 +1  -2.79382742 +1   1.24706864 +1
  S     3.42278851 +1   0.16797844 +1   0.01952572 +1
  O     2.92258972 +1   1.61128719 +1  -0.05118552 +1
  O     4.91883153 +1   0.12490791 +1   0.08248498 +1
  O    -2.29361864 +1   2.03017946 +1  -3.02059126 +1
 Tv     7.71315806 +1   0.02853339 +1  -0.00347139 +1
 Tv    -0.00391101 +1 -10.91493955 +1  -0.02148548 +1
 Tv     0.02845007 +1   0.03279433 +1  -5.88862695 +1