SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 20:48:02 2021
                                                       No. of days remaining = 365

           Empirical Formula: O24 Al6 P6  =    36 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Sodalite (AlPO4)
  h=-414.4 hr=crc


     GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2281.35333 KCAL/MOL =   -9545.18231 KJ/MOL
          H.o.F. per unit cell    =       -380.22555 KCAL, for 6 unit cells, unit cell = O4 Al1 P1
          TOTAL ENERGY            =      -8590.94003 EV
          ELECTRONIC ENERGY       =  -15459451.80570 EV
          CORE-CORE REPULSION     =   15450860.86567 EV

          VOLUME OF UNIT CELL     =        779.500 CUBIC ANGSTROMS

          DENSITY                 =          1.559 GRAMS/CC
                              A   =          9.227 ANGSTROMS
                              B   =          9.202 ANGSTROMS
                              C   =          9.181 ANGSTROMS
                            ALPHA =         90.158 DEGREES
                            BETA  =         89.855 DEGREES
                            GAMMA =         89.781 DEGREES


          GRADIENT NORM           =          3.22029 = 0.53672 PER ATOM
          NO. OF FILLED LEVELS    =         96
          IONIZATION POTENTIAL    =          8.604218 EV
          HOMO LUMO ENERGIES (EV) =         -8.604 -0.077
          MOLECULAR WEIGHT        =        731.7174
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:   0.01 GPa
           Tv(  38)  Pressure:  -0.06 GPa
           Tv(  39)  Pressure:   0.07 GPa
          SCF CALCULATIONS        =          1
          WALL-CLOCK TIME         =         17.234 SECONDS
          COMPUTATION TIME        =         16.607 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Sodalite (AlPO4)
  h=-414.4 hr=crc
 Al    -0.02048271 +1   0.01713050 +1   0.00729898 +1
  O     3.12734324 +1   1.24008687 +1  -2.30204905 +1
  O     1.40776445 +1  -0.01157623 +1  -3.53905642 +1
  O     1.41688473 +1  -0.01020790 +1  -1.05695749 +1
  O     3.14285306 +1  -1.24104426 +1  -2.30727329 +1
  P     2.27328397 +1  -0.00556056 +1  -2.30099467 +1
  P    -0.00422778 +1  -2.28441255 +1   2.30766817 +1
  O    -0.00162408 +1  -1.42736139 +1   1.06437522 +1
  O     1.22875286 +1  -3.15784814 +1   2.30846533 +1
  O    -1.25065526 +1  -3.13709421 +1   2.31615659 +1
  O     0.00879746 +1  -1.41748555 +1   3.54518189 +1
  P     4.55136486 +1   4.60378736 +1  -4.59725680 +1
  O     3.35179309 +1  -4.58489874 +1   3.75543715 +1
  O     4.55404944 +1   3.37249292 +1  -3.72174976 +1
  O     4.57385806 +1  -3.35213114 +1  -3.75777040 +1
  O    -3.35294295 +1  -4.58072561 +1   3.74409410 +1
  P    -2.31293059 +1   0.00373252 +1  -2.30302956 +1
  O    -3.18396350 +1   1.23815063 +1  -2.30435053 +1
  O    -1.45225864 +1   0.01651234 +1  -1.06124107 +1
  O    -1.45491670 +1   0.00669926 +1  -3.54556361 +1
  O    -3.16577347 +1  -1.24282361 +1  -2.29973834 +1
  P     4.56986260 +1   4.59206849 +1   0.01297024 +1
  O     4.57132523 +1   3.34402419 +1  -0.83735808 +1
  O     3.35596631 +1  -4.60076406 +1   0.86747425 +1
  O    -3.35104074 +1  -4.59416190 +1   0.85993540 +1
  O     4.58898513 +1  -3.38112241 +1  -0.87982887 +1
  P    -0.01554018 +1   2.31196863 +1   2.31652321 +1
  O     1.22810520 +1   3.16803041 +1   2.31507902 +1
  O    -0.02276768 +1   1.44468288 +1   1.07889900 +1
  O    -0.02189776 +1   1.45358736 +1   3.55873617 +1
  O    -1.24992547 +1   3.18327395 +1   2.31226438 +1
 Al     2.30009614 +1  -4.58334589 +1   2.30910556 +1
 Al     4.57526926 +1  -2.30661279 +1  -2.30235021 +1
 Al    -0.01921999 +1  -0.01180615 +1  -4.61160976 +1
 Al    -2.29641329 +1  -4.59117135 +1   2.30340370 +1
 Al     4.56703845 +1   2.30137689 +1  -2.29632982 +1
 Tv     0.01911434 +1   0.02183453 +1   9.22668896 +1
 Tv    -0.02239211 +1   9.20176000 +1   0.01339725 +1
 Tv     9.18124404 +1  -0.00301940 +1   0.00415795 +1