SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.044M)
                                                       Fri Feb 21 13:32:23 2020
                                                       No. of days remaining = 357

           Empirical Formula: C12 H32 N6 O28 Cr2  =    80 atoms

 MERS=(1,1,1) PL gnorm=4 uhf ms=3
 Ammonium tris(oxalato-O,O')-chromium(iii) dihydrate (AMOXCR)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -1776.31338 KCAL/MOL =   -7432.09518 KJ/MOL
          H.o.F. per unit cell    =       -888.15669 KCAL, for   2 unit cells
          TOTAL ENERGY            =     -11849.91543 EV
          ELECTRONIC ENERGY       =  -51019937.36499 EV
          CORE-CORE REPULSION     =   51008087.44956 EV

          VOLUME OF UNIT CELL     =        661.227 CUBIC ANGSTROMS

          DENSITY                 =          2.040 GRAMS/CC
                              A   =          7.362 ANGSTROMS
                              B   =         10.726 ANGSTROMS
                              C   =          9.966 ANGSTROMS
                            ALPHA =         81.466 DEGREES
                            BETA  =        109.520 DEGREES
                            GAMMA =        116.945 DEGREES


          GRADIENT NORM           =         29.35743 = 3.28226 PER ATOM
          (SZ)                    =          3.000000
          (S**2)                  =         12.024316
          NO. OF ALPHA ELECTRONS  =        148
          NO. OF BETA  ELECTRONS  =        142
          IONIZATION POTENTIAL    =          9.395791 EV
          ALPHA SOMO LUMO (EV)    =         -9.396  0.030
          BETA  SOMO LUMO (EV)    =        -10.096  0.031
          MOLECULAR WEIGHT        =        812.4002
           Pressure required to constrain translation vectors
           Tv(  81)  Pressure:  -0.39 GPa
           Tv(  82)  Pressure:  -0.09 GPa
           Tv(  83)  Pressure:  -0.22 GPa
          SCF CALCULATIONS        =        112
          WALL-CLOCK TIME         = 26 MINUTES AND 49.156 SECONDS
          COMPUTATION TIME        = 40 MINUTES AND 10.187 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL gnorm=4 uhf ms=3
 Ammonium tris(oxalato-O,O')-chromium(iii) dihydrate (AMOXCR)

 Cr     0.04159463 +1  -0.08778772 +1  -0.23467848 +1
  O     1.96002502 +1   0.20033082 +1  -0.54354888 +1
  O     1.38144979 +1   3.62471184 +1  -0.00421859 +1
  O     3.36896356 +1   1.85644950 +1  -1.02146849 +1
  O     0.15598224 +1  -0.03800795 +1   1.72194475 +1
  O     0.10493996 +1  -2.03752957 +1   0.03196986 +1
  O    -0.53727441 +1  -1.32304732 +1   3.39166277 +1
  O     0.05786258 +1  -3.52470140 +1   1.68332730 +1
  O    -1.89897254 +1  -0.12501811 +1  -0.04268186 +1
  C     1.18787721 +1   2.43178773 +1  -0.18642101 +1
  C     2.30840570 +1   1.43493831 +1  -0.60123680 +1
  C    -0.14118303 +1  -1.17612547 +1   2.25068681 +1
  C     0.02228841 +1  -2.37882948 +1   1.26466274 +1
  O    -0.35862447 +1  -0.22028741 +1  -2.17239523 +1
  O    -3.74824834 +1  -0.08033947 +1  -1.26252899 +1
  O    -2.06649307 +1  -0.52880423 +1  -3.53127259 +1
  C    -2.54066200 +1  -0.19212906 +1  -1.15227285 +1
  C    -1.62025293 +1  -0.34204167 +1  -2.40587626 +1
  O     0.02369171 +1   1.88293093 +1  -0.10152969 +1
  O    -6.12618122 +1   0.11702141 +1  -4.66573825 +1
  O    -7.88935082 +1   2.07916213 +1  -4.43672242 +1
  O    -7.75451225 +1  -1.40193719 +1  -4.73588831 +1
  O    -9.46700457 +1   0.65062943 +1  -3.82773894 +1
  O    -5.93838157 +1   2.20061335 +1  -6.52848913 +1
  O    -5.96102426 +1   4.07224732 +1  -4.64447704 +1
  O    -6.16199623 +1   3.74319496 +1  -8.12365113 +1
  O    -6.01733742 +1   5.67636449 +1  -6.18897707 +1
  O    -3.96845725 +1   2.25929509 +1  -4.56838876 +1
  C    -7.35151759 +1  -0.26077871 +1  -4.57929308 +1
  C    -8.36289904 +1   0.88743174 +1  -4.27413838 +1
  C    -6.06631183 +1   3.39602659 +1  -6.95965594 +1
  C    -6.02213629 +1   4.50677604 +1  -5.84761773 +1
  O    -5.68509188 +1   2.07052794 +1  -2.60905789 +1
  O    -2.24139158 +1   2.32017055 +1  -3.19827745 +1
  O    -4.16968318 +1   2.55759837 +1  -1.07120031 +1
  C    -3.44370230 +1   2.34141859 +1  -3.39754299 +1
  C    -4.48152361 +1   2.35267176 +1  -2.23491827 +1
 Cr    -5.92152500 +1   2.10201200 +1  -4.56645086 +1
  O     4.92220117 +1  -1.22553710 +1  -0.98213073 +1
  O    -0.34349102 +1   6.16027459 +1  -2.29558659 +1
  O     1.36729152 +1  -3.70991317 +1  -1.44106224 +1
  O    -3.08634833 +1  -2.93672612 +1   1.96744567 +1
  N    -4.71787420 +1  -1.78434631 +1  -3.15338457 +1
  N    -1.33465546 +1   3.79399096 +1  -1.24260433 +1
  N    -6.05553840 +1   0.63117305 +1  -0.28270657 +1
  N    -0.22021304 +1   1.55343162 +1  -4.48062249 +1
  N     2.38965301 +1  -1.40334922 +1  -2.51258692 +1
  N    -8.34950217 +1   3.34160880 +1  -1.72156606 +1
  H    -4.81586552 +1  -0.97309557 +1  -2.53915290 +1
  H    -3.72489242 +1  -2.01310707 +1  -3.20867102 +1
  H    -5.23949552 +1  -2.57492645 +1  -2.76535343 +1
  H    -5.07864321 +1  -1.53860705 +1  -4.07640677 +1
  H    -0.85517466 +1   4.69297599 +1  -1.16922919 +1
  H    -1.13659819 +1   3.22604858 +1  -0.42001710 +1
  H    -2.34702884 +1   3.93089415 +1  -1.31530174 +1
  H    -1.02510933 +1   3.29459444 +1  -2.07259439 +1
  H    -5.38306504 +1   1.39084397 +1  -0.13290279 +1
  H    -5.56937830 +1  -0.21071093 +1  -0.59461460 +1
  H    -6.59674292 +1   0.44359216 +1   0.56272699 +1
  H    -6.70503830 +1   0.89912056 +1  -1.02554989 +1
  H    -0.00021341 +1   2.10975098 +1  -3.65290181 +1
  H    -0.35818978 +1   0.57778726 +1  -4.22161370 +1
  H    -1.07238487 +1   1.89593860 +1  -4.93182991 +1
  H     0.55814338 +1   1.63595031 +1  -5.13787893 +1
  H     2.88293539 +1  -0.86090375 +1  -1.78589580 +1
  H     3.06974286 +1  -1.96543282 +1  -3.03309009 +1
  H     1.71553336 +1  -2.03221452 +1  -2.04235323 +1
  H     1.89672008 +1  -0.77794815 +1  -3.15067728 +1
  H    -7.96329497 +1   4.27723046 +1  -1.50955109 +1
  H    -8.17088472 +1   2.69951860 +1  -0.95711232 +1
  H    -9.36319493 +1   3.41606971 +1  -1.90027749 +1
  H    -7.88490020 +1   3.00273394 +1  -2.57083011 +1
  H     5.20371222 +1  -1.60985979 +1  -0.15136677 +1
  H     5.02350961 +1  -1.94195526 +1  -1.64055700 +1
  H    -0.63575897 +1   7.04585165 +1  -2.55555144 +1
  H     0.13477937 +1   5.76101879 +1  -3.02430300 +1
  H     1.85798486 +1  -3.94347185 +1  -0.64302854 +1
  H     0.45161783 +1  -3.63145651 +1  -1.11556690 +1
  H    -3.21556521 +1  -1.98678832 +1   2.03850805 +1
  H    -2.75011870 +1  -3.16415126 +1   1.09147747 +1
 Tv    -4.90102610 +1   3.18892986 +1   4.47313716 +1
 Tv    10.22763823 +1   3.06722265 +1   1.02002927 +1
 Tv     3.58895621 +1  -8.23252197 +1   4.32064602 +1