SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 17:46:12 2021
                                                       No. of days remaining = 365

           Empirical Formula: Rb3 Sb3 F18  =    24 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)



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

          HEAT OF FORMATION       =      -1372.47669 KCAL/MOL =   -5742.44248 KJ/MOL
          H.o.F. per unit cell    =       -457.49223 KCAL, for 3 unit cells, unit cell = Rb1 Sb1 F6
          TOTAL ENERGY            =      -8787.53792 EV
          ELECTRONIC ENERGY       =   -9988731.18443 EV
          CORE-CORE REPULSION     =    9979943.64652 EV

          VOLUME OF UNIT CELL     =        579.153 CUBIC ANGSTROMS

          DENSITY                 =          2.763 GRAMS/CC
                              A   =         10.625 ANGSTROMS
                              B   =          7.562 ANGSTROMS
                              C   =          8.180 ANGSTROMS
                            ALPHA =        117.058 DEGREES
                            BETA  =         82.255 DEGREES
                            GAMMA =         90.785 DEGREES


          GRADIENT NORM           =          4.22473 = 0.86237 PER ATOM
          NO. OF FILLED LEVELS    =         72
          IONIZATION POTENTIAL    =         12.966381 EV
          HOMO LUMO ENERGIES (EV) =        -12.966 -4.080
          MOLECULAR WEIGHT        =        963.6246
           Pressure required to constrain translation vectors
           Tv(  25)  Pressure:   0.03 GPa
           Tv(  26)  Pressure:   0.05 GPa
           Tv(  27)  Pressure:  -0.03 GPa
          SCF CALCULATIONS        =         15
          WALL-CLOCK TIME         =         58.773 SECONDS
          COMPUTATION TIME        =         57.553 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)

 Rb     0.60566180 +1  -0.39570602 +1   0.53518635 +1
 Rb    -5.18934773 +1   0.15663397 +1  -5.86645863 +1
 Rb    -5.70790155 +1   0.30484846 +1  -0.41349485 +1
 Sb    -2.11572421 +1   2.62610945 +1  -2.85762223 +1
 Sb    -2.48900682 +1  -2.88635031 +1  -2.42666861 +1
 Sb    -2.96657391 +1  -2.70542460 +1   2.94191224 +1
  F    -1.39341869 +1  -1.76287341 +1  -3.57173336 +1
  F    -3.74485504 +1  -1.46319890 +1  -2.01338192 +1
  F    -3.66722018 +1  -3.43120937 +1  -3.86729587 +1
  F    -4.06723078 +1  -3.83927938 +1   4.05940350 +1
  F    -1.72934613 +1  -4.14073063 +1   2.51700977 +1
  F    -1.78868398 +1  -2.17737010 +1   4.39205236 +1
  F    -1.84408401 +1  -1.57625929 +1   1.83314851 +1
  F    -4.21239401 +1  -1.27688727 +1   3.36442510 +1
  F    -4.14338445 +1  -3.21819007 +1   1.48777254 +1
  F    -3.20195751 +1   1.46116258 +1  -1.74904815 +1
  F    -0.87185527 +1   1.20736443 +1  -3.31567445 +1
  F    -0.93175798 +1   3.13544046 +1  -1.40445542 +1
  F    -1.02869203 +1   3.77881306 +1  -3.97387134 +1
  F    -3.36684272 +1   4.03390087 +1  -2.38266823 +1
  F    -3.29309505 +1   2.12776613 +1  -4.31757313 +1
  F    -3.57770333 +1  -4.02357310 +1  -1.28937012 +1
  F    -1.23349874 +1  -4.31049414 +1  -2.83250396 +1
  F    -1.31696941 +1  -2.33267407 +1  -0.98114252 +1
 Tv     5.43600445 +1  -6.07896769 +1   6.81097705 +1
 Tv    -0.13776275 +1   5.66655043 +1   5.00583627 +1
 Tv     6.79870097 +1  -0.85345008 +1  -4.46828865 +1