SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 14:46:09 2021
                                                       No. of days remaining = 365

           Empirical Formula: Pt4 Cl24 K8  =    36 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)



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

          HEAT OF FORMATION       =      -1109.17827 KCAL/MOL =   -4640.80187 KJ/MOL
          H.o.F. per unit cell    =       -277.29457 KCAL, for 4 unit cells, unit cell = Pt1 Cl6 K2
          TOTAL ENERGY            =      -8523.50873 EV
          ELECTRONIC ENERGY       =  -19497560.83506 EV
          CORE-CORE REPULSION     =   19489037.32633 EV

          VOLUME OF UNIT CELL     =        887.760 CUBIC ANGSTROMS

          DENSITY                 =          3.636 GRAMS/CC
                              A   =          9.616 ANGSTROMS
                              B   =          9.609 ANGSTROMS
                              C   =          9.608 ANGSTROMS
                            ALPHA =         89.895 DEGREES
                            BETA  =         89.977 DEGREES
                            GAMMA =         89.978 DEGREES


          GRADIENT NORM           =          3.71146 = 0.61858 PER ATOM
          NO. OF FILLED LEVELS    =        108
          IONIZATION POTENTIAL    =          9.602738 EV
          HOMO LUMO ENERGIES (EV) =         -9.603 -1.450
          MOLECULAR WEIGHT        =       1944.0184
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:  -0.00 GPa
           Tv(  38)  Pressure:   0.02 GPa
           Tv(  39)  Pressure:   0.01 GPa
          SCF CALCULATIONS        =          8
          WALL-CLOCK TIME         =  5 MINUTES AND  3.391 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND 58.740 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)

 Pt    -0.00645217 +1  -0.00754676 +1  -0.00652284 +1
 Pt    -6.83236180 +1  -0.01050523 +1  -0.00872798 +1
 Pt    -3.42077496 +1  -5.92552399 +1  -0.00007394 +1
 Pt    -3.42039820 +1  -1.97990211 +1  -5.58804936 +1
 Cl    -0.01020131 +1   1.87096323 +1   1.32075518 +1
 Cl    -0.00983317 +1  -1.88522476 +1  -1.33333191 +1
 Cl     1.61755781 +1   0.92906807 +1  -1.33741568 +1
 Cl    -1.63471801 +1  -0.94572883 +1   1.31935535 +1
 Cl     1.61872731 +1  -0.94753720 +1   1.32183750 +1
 Cl    -1.63407251 +1   0.92657591 +1  -1.33489473 +1
 Cl    -6.82792544 +1   1.86610910 +1   1.32081540 +1
 Cl    -6.82487851 +1  -1.88982012 +1  -1.33520487 +1
 Cl    -5.20467156 +1   0.92630396 +1  -1.33341479 +1
 Cl    -8.45492158 +1  -0.95285255 +1   1.31949830 +1
 Cl    -5.20502058 +1  -0.94895947 +1   1.31848131 +1
 Cl    -8.45783864 +1   0.92104403 +1  -1.33969894 +1
 Cl    -3.42004684 +1  -4.04387921 +1   1.32376512 +1
 Cl    -3.42171789 +1  -7.79880416 +1  -1.33241136 +1
 Cl    -1.79529329 +1  -4.98565506 +1  -1.32771539 +1
 Cl    -5.05058513 +1  -6.85530342 +1   1.32649792 +1
 Cl    -1.79507564 +1  -6.86407221 +1   1.32775878 +1
 Cl    -5.04478377 +1  -4.98359288 +1  -1.32855012 +1
 Cl    -3.42093400 +1  -0.10327336 +1  -4.25787434 +1
 Cl    -3.41961182 +1  -3.85991907 +1  -6.91102011 +1
 Cl    -1.79280371 +1  -1.03916662 +1  -6.90968209 +1
 Cl    -5.04733405 +1  -2.91899358 +1  -4.26022629 +1
 Cl    -1.79388814 +1  -2.91693345 +1  -4.25912150 +1
 Cl    -5.04585883 +1  -1.04115211 +1  -6.91649705 +1
  K     3.37802777 +1   1.94419233 +1   1.37406647 +1
  K    -3.41871063 +1  -1.98212708 +1  -1.40282803 +1
  K    -3.41937009 +1   1.94283772 +1   1.37854975 +1
  K     3.38151046 +1  -1.96808385 +1  -1.39685260 +1
  K    -0.02161706 +1  -3.93793207 +1   1.37453492 +1
  K    -0.01122608 +1   3.90588510 +1  -1.40045807 +1
  K    -0.01997680 +1  -0.01701068 +1  -4.17625574 +1
  K    -0.01439765 +1  -0.01254146 +1   4.14745904 +1
 Tv     6.79868965 +1   3.92818412 +1  -5.55089741 +1
 Tv     6.79795200 +1  -3.91478085 +1   5.54923868 +1
 Tv     0.00817608 +1   7.84123240 +1   5.55230606 +1