SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Wed Feb 26 01:32:01 2020
                                                       No. of days remaining = 364

           Empirical Formula: H12 O30 P8 Na8  =    58 atoms

 MERS=(1,1,1) PL GNORM=4
      NaPO3.H2O



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2718.89385 KCAL/MOL =  -11375.85186 KJ/MOL
          H.o.F. per unit cell    =      -1359.44692 KCAL, for   2 unit cells
          TOTAL ENERGY            =     -10541.39494 EV
          ELECTRONIC ENERGY       =  -32472472.61411 EV
          CORE-CORE REPULSION     =   32461931.21917 EV

          VOLUME OF UNIT CELL     =        642.882 CUBIC ANGSTROMS

          DENSITY                 =          2.386 GRAMS/CC
                              A   =          5.700 ANGSTROMS
                              B   =         12.609 ANGSTROMS
                              C   =          9.507 ANGSTROMS
                            ALPHA =         85.255 DEGREES
                            BETA  =         70.854 DEGREES
                            GAMMA =         90.338 DEGREES


          GRADIENT NORM           =          3.92037 = 0.51477 PER ATOM
          NO. OF FILLED LEVELS    =        120
          IONIZATION POTENTIAL    =          8.380930 EV
          HOMO LUMO ENERGIES (EV) =         -8.381 -1.501
          MOLECULAR WEIGHT        =        923.7850
           Pressure required to constrain translation vectors
           Tv(  59)  Pressure:   0.02 GPa
           Tv(  60)  Pressure:  -0.06 GPa
           Tv(  61)  Pressure:  -0.02 GPa
          SCF CALCULATIONS        =         37
          WALL-CLOCK TIME         =  8 MINUTES AND 36.837 SECONDS
          COMPUTATION TIME        = 10 MINUTES AND 21.587 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL GNORM=4
      NaPO3.H2O

  P    -9.85618464 +1  -6.99451289 +1  -2.17364498 +1
  P    -4.42601879 +1  -1.07565698 +1  -1.53058065 +1
  P    -7.28800751 +1  -0.31083786 +1  -0.84002672 +1
  P    -9.88488110 +1  -1.54015183 +1  -2.18009623 +1
 Na    -5.57788690 +1   1.84651003 +1  -2.71228213 +1
 Na    -1.61912673 +1   0.21744337 +1  -1.78807959 +1
  O    -1.83899211 +1  -3.70215920 +1  -1.27518221 +1
  O    -3.88339165 +1  -2.55419731 +1  -1.74582730 +1
  O    -3.80401802 +1  -5.06374182 +1  -2.35042678 +1
  O    -2.73144247 +1  -3.60963745 +1  -3.75166487 +1
  O    -5.98171594 +1  -0.73185746 +1  -1.60152294 +1
  O    -3.97170290 +1  -0.87797919 +1  -0.11708379 +1
  O    -4.02815147 +1  -0.28078291 +1  -2.70462637 +1
  O    -7.37965384 +1  -0.29680742 +1   0.64996667 +1
  O    -7.50366820 +1   1.10860472 +1  -1.35295299 +1
  O    -8.47642881 +1  -1.09175823 +1  -1.53599576 +1
  O    -9.48045843 +1  -1.54123390 +1  -3.62275103 +1
  O   -10.85229464 +1  -0.47041675 +1  -1.75867196 +1
  O    -3.63338221 +1   4.13550868 +1  -0.25939813 +1
  H    -3.08593641 +1   3.35956527 +1  -0.35937480 +1
  H    -4.48868759 +1   3.78771652 +1  -0.00433932 +1
  P    -6.95731739 +1  -7.67846853 +1  -2.97392065 +1
  O    -8.28445405 +1  -7.26329594 +1  -2.24800209 +1
  O   -10.50690183 +1  -7.48845800 +1  -3.42671202 +1
  O   -10.05601116 +1  -7.60731585 +1  -0.84957643 +1
  O    -6.72733436 +1  -9.09607139 +1  -2.45729232 +1
  O   -10.43056327 +1  -5.50345558 +1  -2.19388556 +1
  O    -6.85797466 +1  -7.71477476 +1  -4.46536177 +1
  O    -5.73539585 +1  -6.94610276 +1  -2.27092431 +1
  P   -11.24384865 +1  -4.26517132 +1  -1.57875414 +1
  P    -4.31794650 +1  -6.39763155 +1  -1.69930915 +1
  O   -12.35829177 +1  -4.22508724 +1  -2.58209767 +1
  O   -10.39663835 +1  -2.87734253 +1  -1.54121890 +1
  O   -11.38121909 +1  -4.31483574 +1  -0.12215872 +1
  O    -4.68711098 +1  -6.38164221 +1  -0.24999465 +1
  O    -3.35666625 +1  -7.47847658 +1  -2.10859363 +1
  O    -1.96738113 +1  -1.13538299 +1  -4.23333681 +1
  H    -1.72580279 +1  -1.72983323 +1  -4.96398287 +1
  H    -2.93357348 +1  -1.22845864 +1  -4.17964200 +1
 Na    -8.20605524 +1   4.06162594 +1  -5.48300300 +1
 Na     0.48138792 +1  -2.15138522 +1  -2.99131655 +1
  O    -8.59419123 +1   3.46704569 +1  -0.65716477 +1
  H    -8.22129580 +1   2.62068711 +1  -0.88751254 +1
  H    -7.89533965 +1   4.11572053 +1  -0.67197647 +1
 Na    -8.46180329 +1   0.61796949 +1  -3.52001556 +1
 Na     1.87472317 +1  -3.47690811 +1   1.49016698 +1
  O    -6.77958603 +1   4.72434270 +1  -3.07719041 +1
  H    -7.30608042 +1   5.49875479 +1  -2.87413556 +1
  H    -5.93008130 +1   5.08942301 +1  -3.33658931 +1
 Na    -1.97086361 +1  -1.80682839 +1   0.67561002 +1
  O    -1.85860265 +1  -0.39948187 +1   2.98223115 +1
  H    -1.57473569 +1  -0.79874503 +1   3.81502744 +1
  H    -1.51072768 +1   0.50311495 +1   3.00633745 +1
 Na    -4.15468773 +1   0.62604253 +1   1.75268256 +1
  P    -2.92067676 +1  -3.69779575 +1  -2.30366420 +1
  O    -6.04319837 +1   3.24387765 +1   0.52897389 +1
  H    -6.42896366 +1   4.07257491 +1   0.79899814 +1
  H    -6.69699724 +1   2.55593345 +1   0.61376391 +1
 Tv     4.24896395 +1   2.15151616 +1  -3.13208970 +1
 Tv     6.71383876 +1 -10.47472655 +1   2.04779551 +1
 Tv     6.29074524 +1   4.20985056 +1   5.75142821 +1