SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Wed Feb 24 03:09:12 2021
                                                       No. of days remaining = 363

           Empirical Formula: Pb8 Cl32  =    40 atoms

 MERS=(1,2,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Lead(iv) tetrachloride (PbCl4) (ICSD 280975)



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

          HEAT OF FORMATION       =        -17.42847 KCAL/MOL =     -72.92072 KJ/MOL
          H.o.F. per unit cell    =         -2.17856 KCAL, for 8 unit cells, unit cell = Pb1 Cl4
          TOTAL ENERGY            =      -9264.23446 EV
          ELECTRONIC ENERGY       =  -27348261.85694 EV
          CORE-CORE REPULSION     =   27338997.62248 EV

          VOLUME OF UNIT CELL     =        470.052 CUBIC ANGSTROMS

          DENSITY                 =          4.932 GRAMS/CC
                              A   =         10.927 ANGSTROMS
                              B   =          4.884 ANGSTROMS
                              C   =          9.848 ANGSTROMS
                            ALPHA =         89.934 DEGREES
                            BETA  =        116.580 DEGREES
                            GAMMA =         90.104 DEGREES


          VOLUME OF CLUSTER       =        940.10389 ANGSTROMS**3 =  566.143 CM**3/MOLE

          GRADIENT NORM           =          4.95282 = 0.78311 PER ATOM
          NO. OF FILLED LEVELS    =        128
          IONIZATION POTENTIAL    =         10.732304 EV
          HOMO LUMO ENERGIES (EV) =        -10.732 -3.986
          MOLECULAR WEIGHT        =       2792.0960
           Pressure required to constrain translation vectors
           Tv(  41)  Pressure:   0.15 GPa
           Tv(  42)  Pressure:   0.01 GPa
           Tv(  43)  Pressure:   0.26 GPa
          SCF CALCULATIONS        =         20
          WALL-CLOCK TIME         = 14 MINUTES AND 50.871 SECONDS
          COMPUTATION TIME        = 14 MINUTES AND 44.292 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Lead(iv) tetrachloride (PbCl4) (ICSD 280975)

 Pb    -0.14675756 +1  -0.28473743 +1  -0.05525119 +1
 Pb    -3.45606570 +1   0.74405300 +1   4.23194266 +1
 Pb    -1.30333855 +1  -4.28860055 +1   4.22719094 +1
 Pb     2.02771849 +1  -5.30137987 +1  -0.01792069 +1
 Cl    -4.03356605 +1  -0.09694531 +1   6.25789542 +1
 Cl    -1.67162487 +1   2.11811363 +1   4.53549756 +1
 Cl     0.44558919 +1   0.56374850 +1  -2.07916900 +1
 Cl    -1.92863206 +1  -1.65614909 +1  -0.37540879 +1
 Cl     1.43444491 +1  -6.14124561 +1   2.00912243 +1
 Cl     3.81024041 +1  -3.92773712 +1   0.29584326 +1
 Cl    -0.71531599 +1  -3.45138299 +1   2.19874385 +1
 Cl    -3.08784520 +1  -5.66113509 +1   3.91760033 +1
 Cl     2.60558846 +1  -6.97031558 +1  -1.44156795 +1
 Cl     0.27297702 +1  -4.16129439 +1  -0.89421006 +1
 Cl    -1.87549016 +1  -2.61794983 +1   5.65513785 +1
 Cl     0.44935805 +1  -5.43251655 +1   5.10390833 +1
 Cl    -2.87835690 +1  -0.92098425 +1   2.80054162 +1
 Cl    -5.21444446 +1   1.88035706 +1   3.36096246 +1
 Cl    -0.72469765 +1   1.37927635 +1   1.37579158 +1
 Cl     1.60673116 +1  -1.43175430 +1   0.81986445 +1
 Pb    -2.31683642 +1  -1.25086142 +1  -4.31956257 +1
 Pb    -5.62694221 +1  -0.22227362 +1  -0.03155067 +1
 Pb    -3.47913580 +1  -5.26087022 +1  -0.03610760 +1
 Pb    -0.14586849 +1  -6.27640348 +1  -4.27841232 +1
 Cl    -6.21969866 +1  -1.07391447 +1   1.98741255 +1
 Cl    -3.84517534 +1   1.15107573 +1   0.28752779 +1
 Cl    -1.73949335 +1  -0.40477384 +1  -6.34786072 +1
 Cl    -4.09988131 +1  -2.62606928 +1  -4.62497347 +1
 Cl    -0.73048316 +1  -7.11679184 +1  -2.24944029 +1
 Cl     1.63459952 +1  -4.90307016 +1  -3.97091216 +1
 Cl    -2.88650012 +1  -4.42605529 +1  -2.06228975 +1
 Cl    -5.26340408 +1  -6.63464550 +1  -0.34203769 +1
 Cl     0.42578613 +1  -7.94205229 +1  -5.70953251 +1
 Cl    -1.90213187 +1  -5.12897689 +1  -5.14409260 +1
 Cl    -4.06048340 +1  -3.59037151 +1   1.38819583 +1
 Cl    -1.72516701 +1  -6.39821466 +1   0.84436654 +1
 Cl    -5.04357984 +1  -1.88351192 +1  -1.46417412 +1
 Cl    -7.37783313 +1   0.92312489 +1  -0.90549424 +1
 Cl    -2.89409491 +1   0.41152313 +1  -2.88750779 +1
 Cl    -0.55905134 +1  -2.39156659 +1  -3.45443480 +1
 Tv    -4.29809869 +1  10.04612688 +1  -0.07099944 +1
 Tv    -4.35322460 +1  -1.94204949 +1  -8.52611941 +1
 Tv     8.81108362 +1  -1.05371033 +1  -4.27166296 +1