SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 08:56:23 2021
                                                       No. of days remaining = 364

           Empirical Formula: Os6 Cl24  =    30 atoms

 MERS=(3,1,1) UHF MS=12 OPEN(6,12) PDBOUT  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Catena-di-mu-chloro-dichloroosmium(IV) (OsCl4)



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

          HEAT OF FORMATION       =      20733.02193 KCAL/MOL =   86746.96375 KJ/MOL


          Calculated Heat of Formation is very large, re-run using keyword 'CHECK'


          H.o.F. per unit cell    =       3455.50365 KCAL, for 6 unit cells, unit cell = Os1 Cl4
          TOTAL ENERGY            =      -7778.01276 EV
          ELECTRONIC ENERGY       =   -1107738.79200 EV
          CORE-CORE REPULSION     =    1099960.77925 EV

          VOLUME OF UNIT CELL     =      14489.923 CUBIC ANGSTROMS

          DENSITY                 =          0.076 GRAMS/CC
                              A   =         14.536 ANGSTROMS
                              B   =         37.597 ANGSTROMS
                              C   =         30.651 ANGSTROMS
                            ALPHA =        113.272 DEGREES
                            BETA  =         74.460 DEGREES
                            GAMMA =         85.334 DEGREES


          VOLUME OF CLUSTER       =      43469.76947 ANGSTROMS**3 =26178.089 CM**3/MOLE

          GRADIENT NORM           =          4.98066 = 0.90934 PER ATOM
          (SZ)                    =         12.000000
           Average over configurations used, so (S**2) is not meaningful
          NO. OF ALPHA ELECTRONS  =        120
          NO. OF BETA  ELECTRONS  =         96
          CHARGE ON SYSTEM        =          6
          IONIZATION POTENTIAL    =        292.500874 EV
          ALPHA SOMO LUMO (EV)    =       -292.907*******
          BETA  SOMO LUMO (EV)    =       -292.501*******
          MOLECULAR WEIGHT        =       1992.0720
           Pressure required to constrain translation vectors
           Tv(  31)  Pressure:   0.00 GPa
           Tv(  32)  Pressure:   0.01 GPa
           Tv(  33)  Pressure:   0.00 GPa
          SCF CALCULATIONS        =         89
          WALL-CLOCK TIME         =  5 MINUTES AND 25.014 SECONDS
          COMPUTATION TIME        =  5 MINUTES AND 22.542 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(3,1,1) UHF MS=12 OPEN(6,12) PDBOUT  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Catena-di-mu-chloro-dichloroosmium(IV) (OsCl4)

 Os    -5.54795539 +1  -0.47671376 +1  -2.84814628 +1
 Cl    -7.48295242 +1   3.30120389 +1   0.83870192 +1
 Cl    -3.97075514 +1   5.94935739 +1   2.34944359 +1
 Cl    -4.58999591 +1  -1.77762194 +1  -4.54635037 +1
 Cl    -5.14553726 +1   0.99941670 +1  -0.00831348 +1
 Cl    -6.92023007 +1   4.55036391 +1   4.05319111 +1
 Cl    -7.31931550 +1   6.71903254 +1   1.41381801 +1
 Cl    -6.48861296 +1  -2.29522014 +1  -1.69792878 +1
 Cl    -7.49251753 +1   0.01615198 +1  -4.05473645 +1
 Os    -6.03472798 +1   4.79114347 +1   1.87648547 +1
 Os    -1.70893616 +1   1.43238039 +1  -0.18095113 +1
 Cl    -1.22150370 +1   5.03543783 +1   0.83206347 +1
 Cl     1.27434981 +1   7.29793922 +1   2.68393598 +1
 Cl     0.21132454 +1   0.60946936 +1  -1.23990952 +1
 Cl    -0.50588623 +1   2.11050257 +1   1.69686383 +1
 Cl    -3.90878033 +1   2.83750926 +1   0.44834275 +1
 Cl    -0.78592290 +1   8.93159347 +1   0.68944779 +1
 Cl    -2.22848476 +1  -0.61623327 +1   0.89257694 +1
 Cl    -3.06930891 +1   0.35140264 +1  -2.16234161 +1
 Os    -0.91798489 +1   7.07510192 +1   2.02886912 +1
 Os    13.91283970 +1   0.60529300 +1   1.77952849 +1
 Cl    14.78836870 +1   3.76353767 +1   3.11304440 +1
 Cl    17.61215580 +1   7.00112197 +1   4.77161470 +1
 Cl    14.50315185 +1   0.69094589 +1  -0.49058692 +1
 Cl    15.92304446 +1   0.66602682 +1   2.98187397 +1
 Cl    14.71499319 +1   5.77521209 +1   6.21621032 +1
 Cl    14.57675964 +1   7.46961904 +1   3.18666982 +1
 Cl    13.01804399 +1  -1.55767684 +1   1.91231754 +1
 Cl    12.04910560 +1   2.03094801 +1   1.93402134 +1
 Os    15.81830098 +1   5.68667265 +1   4.12520669 +1
 Tv    42.91996046 +1   1.85768803 +1  -7.48514894 +1
 Tv     5.37621208 +1 -37.01349940 +1   3.82485286 +1
 Tv     2.87822862 +1   9.73042367 +1 -28.92251002 +1