SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 09:25:28 2021
                                                       No. of days remaining = 364

           Empirical Formula: O12 Cs24  =    36 atoms

 MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Cesium oxide (Cs2O) (ICSD 27919)
 h=-82.6 hr=crc


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

          HEAT OF FORMATION       =      -1304.66744 KCAL/MOL =   -5458.72855 KJ/MOL
          H.o.F. per unit cell    =       -108.72229 KCAL, for 12 unit cells, unit cell = O1 Cs2
          TOTAL ENERGY            =      -3694.00861 EV
          ELECTRONIC ENERGY       =   -2458398.07373 EV
          CORE-CORE REPULSION     =    2454704.06512 EV

          VOLUME OF UNIT CELL     =        293.858 CUBIC ANGSTROMS

          DENSITY                 =          4.777 GRAMS/CC
                              A   =         21.083 ANGSTROMS
                              B   =          4.011 ANGSTROMS
                              C   =          4.014 ANGSTROMS
                            ALPHA =        120.047 DEGREES
                            BETA  =         90.034 DEGREES
                            GAMMA =         90.020 DEGREES


          VOLUME OF CLUSTER       =       1175.43172 ANGSTROMS**3 =  707.861 CM**3/MOLE

          GRADIENT NORM           =          4.70330 = 0.78388 PER ATOM
          NO. OF FILLED LEVELS    =         48
          IONIZATION POTENTIAL    =          5.454185 EV
          HOMO LUMO ENERGIES (EV) =         -5.454 -1.912
          MOLECULAR WEIGHT        =       3381.7224
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:   0.09 GPa
           Tv(  38)  Pressure:   0.10 GPa
           Tv(  39)  Pressure:  -0.12 GPa
          SCF CALCULATIONS        =         13
          WALL-CLOCK TIME         =         38.402 SECONDS
          COMPUTATION TIME        =         38.192 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Cesium oxide (Cs2O) (ICSD 27919)
 h=-82.6 hr=crc
  O     0.37810496 +1   0.14135321 +1   0.03901594 +1
  O   -13.09747037 +1  -4.39651342 +1  -0.39101525 +1
  O    -6.99659068 +1  -0.22630097 +1  -0.17555701 +1
 Cs     5.37535799 +1   1.81364917 +1   1.06699775 +1
 Cs    -4.58556974 +1  -1.54153901 +1  -0.98785894 +1
 Cs    -8.11934785 +1  -2.71734068 +1   0.63858672 +1
 Cs     1.51445900 +1   0.52815692 +1   2.62722029 +1
 Cs    -2.02142088 +1   1.45426837 +1   0.85445209 +1
 Cs   -11.97412774 +1  -1.89365050 +1  -1.20349420 +1
  O     0.37092418 +1   2.25601203 +1  -3.37090668 +1
  O   -13.10320341 +1  -2.28119941 +1  -3.79970538 +1
  O    -7.00029138 +1   1.88462151 +1  -3.58678104 +1
 Cs     5.36861328 +1   3.92902059 +1  -2.34105374 +1
 Cs    -4.59269516 +1   0.57378372 +1  -4.39551088 +1
 Cs    -8.13092381 +1  -0.60361677 +1  -2.76824838 +1
 Cs     1.50927612 +1   2.64321336 +1  -0.77598003 +1
 Cs    -2.02742548 +1   3.56691056 +1  -2.56027310 +1
 Cs   -11.98048667 +1   0.21985555 +1  -4.61378164 +1
  O     1.66044452 +1  -3.66556632 +1   0.04763454 +1
  O   -11.81984767 +1  -8.20268368 +1  -0.37792207 +1
  O    -5.71463830 +1  -4.03056196 +1  -0.16839296 +1
 Cs     6.65431438 +1  -1.98871942 +1   1.07516944 +1
 Cs    -3.30729019 +1  -5.34585116 +1  -0.98193420 +1
 Cs    -6.84158546 +1  -6.52270865 +1   0.64607244 +1
 Cs     2.79582536 +1  -3.27787303 +1   2.64196829 +1
 Cs    -0.74264277 +1  -2.35402296 +1   0.85599660 +1
 Cs   -10.69294067 +1  -5.69834079 +1  -1.19625125 +1
  O     1.65394178 +1  -1.54803454 +1  -3.36196135 +1
  O   -11.82341142 +1  -6.08736315 +1  -3.78866311 +1
  O    -5.72172257 +1  -1.91753734 +1  -3.57940862 +1
 Cs     6.64737058 +1   0.12271925 +1  -2.33765933 +1
 Cs    -3.31194159 +1  -3.23344276 +1  -4.39425553 +1
 Cs    -6.84800112 +1  -4.41152811 +1  -2.76640554 +1
 Cs     2.78727763 +1  -1.16532051 +1  -0.77406344 +1
 Cs    -0.75068797 +1  -0.23948763 +1  -2.54901447 +1
 Cs   -10.69988834 +1  -3.58593935 +1  -4.60597353 +1
 Tv    19.60759210 +1   6.60089764 +1   4.05691986 +1
 Tv    -0.01375988 +1   4.22350423 +1  -6.82029787 +1
 Tv     2.55522155 +1  -7.61135780 +1   0.00996223 +1