SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 12:44:03 2021
                                                       No. of days remaining = 365

           Empirical Formula: Pd4 I8  =    12 atoms

 MERS=(1,1,2) UHF MS=4  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Palladium(ii) iodide (PdI2)



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

          HEAT OF FORMATION       =        -68.16965 KCAL/MOL =    -285.22182 KJ/MOL
          H.o.F. per unit cell    =        -17.04241 KCAL, for 4 unit cells, unit cell = Pd1 I2
          TOTAL ENERGY            =      -3905.78853 EV
          ELECTRONIC ENERGY       =   -6410892.14879 EV
          CORE-CORE REPULSION     =    6406986.36026 EV

          VOLUME OF UNIT CELL     =        197.928 CUBIC ANGSTROMS

          DENSITY                 =          6.044 GRAMS/CC
                              A   =          7.106 ANGSTROMS
                              B   =          6.984 ANGSTROMS
                              C   =          3.989 ANGSTROMS
                            ALPHA =         89.820 DEGREES
                            BETA  =         89.785 DEGREES
                            GAMMA =         90.595 DEGREES


          VOLUME OF CLUSTER       =        395.85608 ANGSTROMS**3 =  238.390 CM**3/MOLE

          GRADIENT NORM           =          5.64120 = 1.62847 PER ATOM
          (SZ)                    =          4.000000
          (S**2)                  =         20.016181
          NO. OF ALPHA ELECTRONS  =         52
          NO. OF BETA  ELECTRONS  =         44
          IONIZATION POTENTIAL    =          4.805418 EV
          ALPHA SOMO LUMO (EV)    =         -4.805  0.514
          BETA  SOMO LUMO (EV)    =         -7.202 -3.196
          MOLECULAR WEIGHT        =       1440.8360
           Pressure required to constrain translation vectors
           Tv(  13)  Pressure:   0.03 GPa
           Tv(  14)  Pressure:   0.10 GPa
           Tv(  15)  Pressure:  -0.01 GPa
          SCF CALCULATIONS        =         12
          WALL-CLOCK TIME         =  3 MINUTES AND  2.016 SECONDS
          COMPUTATION TIME        =  2 MINUTES AND 59.694 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,2) UHF MS=4  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Palladium(ii) iodide (PdI2)

 Pd    -0.19518446 +1   0.00012917 +1  -0.07960662 +1
 Pd    -5.54624473 +1  -0.08998894 +1   0.08782939 +1
  I    -6.64739554 +1   2.46147109 +1  -0.11211739 +1
  I    -0.95572969 +1  -1.52032314 +1   2.20884851 +1
  I    -0.89571893 +1  -2.16306450 +1  -1.79791200 +1
  I    -4.33638961 +1  -2.67700388 +1   0.31008728 +1
 Pd     1.26710177 +1   3.65798259 +1  -0.64825461 +1
 Pd    -4.09100534 +1   3.57507079 +1  -0.47958973 +1
  I    -5.30087092 +1   6.20175676 +1  -0.69867820 +1
  I     0.52257349 +1   2.14853765 +1   1.75973813 +1
  I     0.54830649 +1   1.47540120 +1  -2.48590444 +1
  I    -2.99574571 +1   1.00710892 +1  -0.28167438 +1
 Tv     4.84693849 +1  -1.11360261 +1   5.07502663 +1
 Tv     4.39024061 +1  -2.47076755 +1  -4.83662363 +1
 Tv     2.91849541 +1   7.33749774 +1  -1.13534518 +1