SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 14:44:40 2021
                                                       No. of days remaining = 365

           Empirical Formula: Mo4 K12 Cl24  =    40 atoms

 MERS=(1,1,1) UHF MS=6  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)



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

          HEAT OF FORMATION       =      -1578.14948 KCAL/MOL =   -6602.97744 KJ/MOL
          H.o.F. per unit cell    =       -394.53737 KCAL, for 4 unit cells, unit cell = Mo1 K3 Cl6
          TOTAL ENERGY            =      -7342.97965 EV
          ELECTRONIC ENERGY       =  -13774877.59229 EV
          CORE-CORE REPULSION     =   13767534.61264 EV

          VOLUME OF UNIT CELL     =       1070.992 CUBIC ANGSTROMS

          DENSITY                 =          2.642 GRAMS/CC
                              A   =         12.044 ANGSTROMS
                              B   =         13.181 ANGSTROMS
                              C   =          7.050 ANGSTROMS
                            ALPHA =         90.272 DEGREES
                            BETA  =         90.265 DEGREES
                            GAMMA =        106.873 DEGREES


          GRADIENT NORM           =          4.49028 = 0.70998 PER ATOM
          (SZ)                    =          6.000000
          (S**2)                  =         42.031611
          NO. OF ALPHA ELECTRONS  =        108
          NO. OF BETA  ELECTRONS  =         96
          IONIZATION POTENTIAL    =          8.369528 EV
          ALPHA SOMO LUMO (EV)    =         -8.370  0.221
          BETA  SOMO LUMO (EV)    =        -10.525  0.037
          MOLECULAR WEIGHT        =       1703.8116
           Pressure required to constrain translation vectors
           Tv(  41)  Pressure:   0.01 GPa
           Tv(  42)  Pressure:   0.08 GPa
           Tv(  43)  Pressure:  -0.01 GPa
          SCF CALCULATIONS        =          8
          WALL-CLOCK TIME         =  5 MINUTES AND  8.230 SECONDS
          COMPUTATION TIME        =  5 MINUTES AND  3.868 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) UHF MS=6  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)

 Mo     0.15476802 +1   0.01181594 +1  -0.17374844 +1
 Mo    -5.70670499 +1   4.61309579 +1   0.09651740 +1
 Mo    -2.51770307 +1  -2.82871993 +1  -5.97987200 +1
  K    -1.30762136 +1  -6.65861987 +1  -4.52315069 +1
  K    -1.02741198 +1   3.81159875 +1  -1.57210119 +1
  K    -2.39185101 +1  -3.00059743 +1  -1.77716952 +1
  K     0.01754948 +1   0.21477086 +1  -4.44060961 +1
  K    -6.40268135 +1   4.25811261 +1   5.15324412 +1
  K    -6.11883431 +1  -2.54527732 +1  -4.12484811 +1
  K    -3.67425962 +1   0.97759955 +1   0.68554369 +1
  K    -9.28871648 +1   2.08130354 +1  -1.58553568 +1
  K    -6.44129616 +1   7.96203702 +1   3.31488410 +1
  K    -2.13972075 +1   3.50872527 +1   3.54149062 +1
  K    -4.97994678 +1   1.28654251 +1  -3.12953009 +1
  K    -7.96140726 +1   1.73160308 +1   2.30724162 +1
 Cl    -8.91063591 +1  -3.30005114 +1   1.21179482 +1
 Cl    -3.36504542 +1   4.28426584 +1   0.83515977 +1
 Cl    -5.19523571 +1  -1.15705744 +1  -1.26783846 +1
 Cl    -8.04176543 +1   4.94908919 +1  -0.64849284 +1
 Cl     2.02080890 +1  -0.57509706 +1   1.34970741 +1
 Cl    -3.65868066 +1  -4.43452022 +1  -4.47087501 +1
 Cl    -1.70630804 +1   0.59549087 +1  -1.71124115 +1
 Cl    -1.37179255 +1  -1.23126050 +1  -7.49493971 +1
 Cl     1.58477565 +1   1.60570989 +1  -1.35114889 +1
 Cl    -4.53831861 +1  -2.60314524 +1  -7.32336171 +1
 Cl    -1.29356969 +1  -1.58353000 +1   0.98427463 +1
 Cl    -0.48691309 +1  -3.04520343 +1  -4.64119345 +1
 Cl    -7.98908355 +1  -3.60637450 +1  -1.85177489 +1
 Cl    -5.08699289 +1   6.96628415 +1   0.53845536 +1
 Cl    -6.09184116 +1  -0.85601889 +1   1.79155868 +1
 Cl    -6.32619895 +1   2.26109871 +1  -0.33895985 +1
 Cl    -8.80544543 +1  -0.48674007 +1   0.05788477 +1
 Cl    -4.44331653 +1   4.30529198 +1  -2.00656044 +1
 Cl    -5.29346831 +1  -3.97194995 +1  -0.10378072 +1
 Cl    -6.97837909 +1   4.92884713 +1   2.19941934 +1
 Cl    -1.81887319 +1  -4.64352900 +1  -7.47862819 +1
 Cl    -0.55435307 +1   1.84461332 +1   1.29654038 +1
 Cl    -3.22394319 +1  -1.02843945 +1  -4.46210418 +1
 Cl     0.86420006 +1  -1.82003328 +1  -1.65284791 +1
 Mo    -7.05014667 +1  -2.22916786 +1  -0.02655484 +1
 Tv     3.99460197 +1   9.70412097 +1   5.91054089 +1
 Tv    10.37765556 +1  -5.23369708 +1  -6.21655327 +1
 Tv     1.31171498 +1  -4.01738108 +1   5.64299291 +1