SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 09:31:13 2021
                                                       No. of days remaining = 364

           Empirical Formula: Cs4 Xe4 F28  =    36 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)



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

          HEAT OF FORMATION       =      -1268.58893 KCAL/MOL =   -5307.77609 KJ/MOL
          H.o.F. per unit cell    =       -317.14723 KCAL, for 4 unit cells, unit cell = Cs1 Xe1 F7
          TOTAL ENERGY            =     -14510.18043 EV
          ELECTRONIC ENERGY       =  -14148420.62962 EV
          CORE-CORE REPULSION     =   14133910.44918 EV

          VOLUME OF UNIT CELL     =       1016.412 CUBIC ANGSTROMS

          DENSITY                 =          2.596 GRAMS/CC
                              A   =         10.365 ANGSTROMS
                              B   =         10.375 ANGSTROMS
                              C   =          9.564 ANGSTROMS
                            ALPHA =         83.305 DEGREES
                            BETA  =         95.696 DEGREES
                            GAMMA =         90.298 DEGREES


          GRADIENT NORM           =          4.65189 = 0.77532 PER ATOM
          NO. OF FILLED LEVELS    =        112
          IONIZATION POTENTIAL    =         11.348959 EV
          HOMO LUMO ENERGIES (EV) =        -11.349 -0.737
          MOLECULAR WEIGHT        =       1588.7768
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:  -0.01 GPa
           Tv(  38)  Pressure:   0.09 GPa
           Tv(  39)  Pressure:  -0.20 GPa
          SCF CALCULATIONS        =         10
          WALL-CLOCK TIME         =         18.969 SECONDS
          COMPUTATION TIME        =         18.777 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)

 Cs     0.79842454 +1  -0.00074067 +1   1.42218295 +1
 Cs    -3.87321225 +1  -2.43428257 +1   5.17673836 +1
 Cs     0.69799853 +1  -2.66381626 +1  -2.16645317 +1
 Cs    -2.75460303 +1   4.27098293 +1  -3.09150224 +1
 Xe     4.38672681 +1   2.44183432 +1   1.43398853 +1
 Xe    -5.04356377 +1   1.57340671 +1   0.20017308 +1
 Xe    -2.77955191 +1  -2.42683470 +1   0.98066584 +1
 Xe    -3.52385837 +1  -1.82274284 +1  -3.78484268 +1
  F     4.10909676 +1  -2.15782093 +1   3.23578805 +1
  F    -5.13694338 +1  -1.86734797 +1   3.16646875 +1
  F    -0.00555589 +1  -1.66042514 +1  -0.12324647 +1
  F    -0.55764949 +1   1.51753819 +1  -5.18575993 +1
  F     4.41247738 +1   0.67102008 +1   0.90625095 +1
  F    -2.17351483 +1   0.29397071 +1   3.56264706 +1
  F    -1.16907819 +1  -6.20368899 +1  -1.15169867 +1
  F    -5.01645610 +1   3.41452454 +1  -3.09907656 +1
  F     3.90481350 +1   1.75023458 +1  -2.92990802 +1
  F    -3.02685611 +1   1.36084817 +1   3.19398884 +1
  F    -2.43328905 +1  -5.58075177 +1  -1.27732006 +1
  F    -1.50591236 +1   0.56509241 +1  -1.97631436 +1
  F     4.36953370 +1   4.21319794 +1   1.95431935 +1
  F    -5.11086615 +1   7.40368934 +1  -3.78018930 +1
  F    -6.24243874 +1  -5.28912952 +1   4.31257676 +1
  F    -0.78532463 +1  -6.97091120 +1  -3.91190173 +1
  F     6.35380328 +1  -0.59979185 +1   2.80712052 +1
  F    -5.55495572 +1   0.60864657 +1   3.63850954 +1
  F    -3.87877843 +1  -2.46911827 +1  -0.50385320 +1
  F    -1.81635330 +1  -1.15452181 +1  -4.02428417 +1
  F     1.22730848 +1   2.36699138 +1   1.41462978 +1
  F    -6.49984032 +1   0.53264434 +1  -0.25699915 +1
  F    -1.68326370 +1  -2.39818447 +1   2.47116946 +1
  F    -5.21787787 +1   1.58563740 +1  -4.60110387 +1
  F     6.75618998 +1   2.14632147 +1  -1.06801725 +1
  F    -3.59714536 +1   2.62108412 +1   0.66957943 +1
  F    -4.32345770 +1  -5.64681061 +1   1.11510734 +1
  F    -5.23296415 +1  -2.46982174 +1  -3.53342516 +1
 Tv     8.02516882 +1  -6.54835177 +1   0.38111102 +1
 Tv     3.89395326 +1   5.32376792 +1   8.00851066 +1
 Tv     4.47408294 +1   6.68445003 +1  -5.17441978 +1