SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Thu Feb 27 03:32:02 2020
                                                       No. of days remaining = 363

           Empirical Formula: O24 Cl2 Al6 Na8 Si6  =    46 atoms

 MERS=(1,1,1) PL GNORM=4
      Sodalite



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -3296.16955 KCAL/MOL =  -13791.17339 KJ/MOL
          H.o.F. per unit cell    =      -1648.08477 KCAL, for   2 unit cells
          TOTAL ENERGY            =      -8778.79541 EV
          ELECTRONIC ENERGY       =  -19309449.07040 EV
          CORE-CORE REPULSION     =   19300670.27499 EV

          VOLUME OF UNIT CELL     =        784.989 CUBIC ANGSTROMS

          DENSITY                 =          2.050 GRAMS/CC
                              A   =          9.205 ANGSTROMS
                              B   =          9.230 ANGSTROMS
                              C   =          9.240 ANGSTROMS
                            ALPHA =         89.898 DEGREES
                            BETA  =         89.806 DEGREES
                            GAMMA =         89.772 DEGREES


          GRADIENT NORM           =          9.07782 = 1.33845 PER ATOM
          NO. OF FILLED LEVELS    =        104
          IONIZATION POTENTIAL    =         10.329014 EV
          HOMO LUMO ENERGIES (EV) =        -10.329  1.753
          MOLECULAR WEIGHT        =        969.2120
           Pressure required to constrain translation vectors
           Tv(  47)  Pressure:   0.19 GPa
           Tv(  48)  Pressure:   0.37 GPa
           Tv(  49)  Pressure:   0.28 GPa
          SCF CALCULATIONS        =         12
          WALL-CLOCK TIME         =  2 MINUTES AND 56.896 SECONDS
          COMPUTATION TIME        =  3 MINUTES AND 14.708 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL GNORM=4
      Sodalite

 Cl    -0.12474102 +1  -0.12924629 +1   0.14102825 +1
 Al    -0.11352098 +1   4.45924412 +1  -6.81833186 +1
 Al     4.49634358 +1   2.19791256 +1   0.12943446 +1
 Al     6.80792842 +1  -0.09231055 +1  -4.47377576 +1
 Al     2.19735728 +1  -0.12496312 +1  -4.49041966 +1
 Al     4.48568360 +1   6.80326849 +1   0.10621333 +1
 Al    -0.11838423 +1   4.48272780 +1  -2.19223862 +1
 Cl     4.49779597 +1   4.50555083 +1  -4.50451406 +1
 Na     1.51320909 +1   1.50185830 +1  -7.47879974 +1
 Na     7.50488600 +1   7.47972084 +1  -7.50769122 +1
 Na     7.47902637 +1   1.51202391 +1  -1.51050019 +1
 Na     1.51587148 +1   7.45895965 +1  -1.52507526 +1
 Na     6.12934429 +1   2.89463194 +1  -6.13555090 +1
 Na     2.86448610 +1   2.88363248 +1  -2.87041120 +1
 Na     6.13768160 +1   6.11927724 +1  -2.88321651 +1
 Na     2.87695429 +1   6.12571530 +1  -6.13677394 +1
  O     4.26924593 +1   1.20028114 +1  -7.64815288 +1
  O     5.94925593 +1   3.20326508 +1   0.35918356 +1
  O     5.80460522 +1   0.15050828 +1  -5.92624328 +1
  O     7.66195028 +1   4.75465498 +1   1.40270530 +1
  O    -0.36959398 +1   3.01352656 +1  -5.80621004 +1
  O     1.32401953 +1   4.23375493 +1   1.42039176 +1
  O     4.76144268 +1  -1.38947433 +1  -7.65599109 +1
  O     3.03490231 +1   5.79692347 +1   0.36654762 +1
  O     3.21267677 +1  -0.35366754 +1  -5.93709080 +1
  O     0.12157919 +1   5.90490017 +1  -5.80568862 +1
  O    -1.41892358 +1   1.32187047 +1  -4.22284631 +1
  O     1.17322976 +1   1.30843199 +1  -4.74336828 +1
  O     4.73780510 +1   1.18645131 +1  -1.31474184 +1
  O     3.04739220 +1   3.20263188 +1  -0.12359431 +1
  O     3.19747079 +1   0.13473959 +1  -3.03880859 +1
  O     0.14439184 +1   3.04473412 +1  -3.20923659 +1
  O    -1.40058209 +1   7.63820930 +1  -4.76009435 +1
  O     7.65712930 +1   4.26432736 +1  -1.19592234 +1
  O     5.93250534 +1   5.79484331 +1  -0.13840350 +1
  O     5.79530862 +1  -0.35051615 +1  -3.02936859 +1
  O    -0.35698298 +1   5.93198852 +1  -3.20304499 +1
  O     1.20501894 +1   7.61807929 +1  -4.29065112 +1
  O     4.24033976 +1  -1.40312753 +1  -1.31266270 +1
  O     1.31975492 +1   4.73604443 +1  -1.17320680 +1
 Si     4.51320533 +1  -0.09986065 +1  -6.79183758 +1
 Si    -0.11962894 +1   2.17265551 +1  -4.49557825 +1
 Si     6.80004620 +1   4.50418455 +1   0.10682222 +1
 Si     2.18201410 +1   4.49439894 +1   0.12486415 +1
 Si    -0.10825375 +1   6.77325279 +1  -4.51370519 +1
 Si     4.49256764 +1  -0.10944324 +1  -2.17476794 +1
 Tv    -0.00128641 +1   9.20464020 +1  -0.03952929 +1
 Tv     9.22994767 +1   0.03806266 +1   0.00092121 +1
 Tv     0.01741912 +1  -0.00834518 +1  -9.23965105 +1