SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 17:41:31 2021
                                                       No. of days remaining = 364

           Empirical Formula: C10 H14 O4 Os Br2  =    31 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 trans-bis(Acetylacetonato)-dibromo-osmium (RILRUZ)



     GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -223.46725 KCAL/MOL =    -934.98699 KJ/MOL
          H.o.F. per unit cell    =       -223.46725 KCAL, for 1 unit cells, unit cell = C10 H14 O4 OsBr2
          TOTAL ENERGY            =      -3425.58212 EV
          ELECTRONIC ENERGY       =   -9189268.33598 EV
          CORE-CORE REPULSION     =    9185842.75386 EV

          VOLUME OF UNIT CELL     =        396.689 CUBIC ANGSTROMS

          DENSITY                 =          2.295 GRAMS/CC
                              A   =          9.163 ANGSTROMS
                              B   =          7.713 ANGSTROMS
                              C   =          7.473 ANGSTROMS
                            ALPHA =        117.093 DEGREES
                            BETA  =         87.387 DEGREES
                            GAMMA =        119.793 DEGREES


          GRADIENT NORM           =          4.48862 = 0.80618 PER ATOM
          NO. OF FILLED LEVELS    =         50
          IONIZATION POTENTIAL    =          9.226909 EV
          HOMO LUMO ENERGIES (EV) =         -9.227 -1.252
          MOLECULAR WEIGHT        =        548.2262
           Pressure required to constrain translation vectors
           Tv(  32)  Pressure:  -0.04 GPa
           Tv(  33)  Pressure:  -0.22 GPa
           Tv(  34)  Pressure:   0.12 GPa
          SCF CALCULATIONS        =          1
          WALL-CLOCK TIME         =          6.047 SECONDS
          COMPUTATION TIME        =          5.923 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 trans-bis(Acetylacetonato)-dibromo-osmium (RILRUZ)

 Os    -0.02293629 +1  -0.00630759 +1   0.01117376 +1
 Br     2.48692331 +1  -0.28778490 +1   0.58399932 +1
  O     0.29288419 +1   1.90166565 +1  -0.15751314 +1
  O     0.43435365 +1   0.11615454 +1  -1.87629370 +1
  C    -0.31214160 +1   4.11722339 +1  -0.61141571 +1
  H    -1.34725367 +1   4.45595244 +1  -0.81042882 +1
  H     0.34648310 +1   4.85390362 +1  -1.10577554 +1
  H    -0.14021615 +1   4.23255555 +1   0.47623347 +1
  C    -0.08292743 +1   2.73996524 +1  -1.08548468 +1
  C    -0.16360480 +1   2.31316569 +1  -2.41108674 +1
  H    -0.39141630 +1   3.04508959 +1  -3.19007832 +1
  C     0.05695854 +1   0.98355256 +1  -2.77408806 +1
  C    -0.03016357 +1   0.45346550 +1  -4.14815501 +1
  H     0.43969005 +1   1.11056460 +1  -4.89822256 +1
  H    -1.08580949 +1   0.32773262 +1  -4.46263449 +1
  H     0.43624094 +1  -0.54500886 +1  -4.25737173 +1
 Br    -2.53382010 +1   0.27916779 +1  -0.56078080 +1
  O    -0.33433675 +1  -1.91589166 +1   0.17809035 +1
  C     0.05026150 +1  -2.75357287 +1   1.10236821 +1
  C     0.29786008 +1  -4.12632828 +1   0.62570615 +1
  H     1.33542032 +1  -4.45304074 +1   0.83233627 +1
  H    -0.35466608 +1  -4.87168499 +1   1.11488798 +1
  H     0.13532068 +1  -4.24262456 +1  -0.46337823 +1
  C     0.12864515 +1  -2.32900365 +1   2.42988377 +1
  H     0.35920147 +1  -3.06113017 +1   3.20818156 +1
  C    -0.09170843 +1  -0.99956809 +1   2.79206787 +1
  O    -0.47968161 +1  -0.13322237 +1   1.89713368 +1
  C     0.01502242 +1  -0.46569062 +1   4.16297339 +1
  H    -0.43873899 +1  -1.12175837 +1   4.92320681 +1
  H     1.07632519 +1  -0.33573778 +1   4.45737046 +1
  H    -0.45334303 +1   0.53148230 +1   4.27595801 +1
 Tv    -8.79376262 +1   2.02373356 +1   1.59147934 +1
 Tv     2.20662802 +1  -2.21920254 +1  -7.04938325 +1
 Tv     1.62420023 +1   7.00676808 +1   2.02620423 +1