SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.046M)
                                                       Mon Feb 24 02:30:12 2020
                                                       No. of days remaining = 356

           Empirical Formula: N16 O48 Cu8  =    72 atoms

 MERS=(1,2,1) PL GNORM=4 UHF MS=4
 Copper(ii) nitrate (Cu(NO3)3) (ICSD 28447)
 h=-72.4 hr=crc


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -605.31434 KCAL/MOL =   -2532.63519 KJ/MOL
          H.o.F. per unit cell    =        -75.66429 KCAL, for   8 unit cells
          TOTAL ENERGY            =     -22511.50795 EV
          ELECTRONIC ENERGY       =  -61771592.69546 EV
          CORE-CORE REPULSION     =   61749081.18752 EV

          VOLUME OF UNIT CELL     =        792.799 CUBIC ANGSTROMS

          DENSITY                 =          1.571 GRAMS/CC
                              A   =         13.587 ANGSTROMS
                              B   =          6.307 ANGSTROMS
                              C   =          9.309 ANGSTROMS
                            ALPHA =         93.492 DEGREES
                            BETA  =         95.057 DEGREES
                            GAMMA =         88.109 DEGREES


          VOLUME OF CLUSTER       =       1585.59872 ANGSTROMS**3 =  954.869 CM**3/MOLE

          GRADIENT NORM           =          3.98333 = 0.46944 PER ATOM
          (SZ)                    =          4.000000
          (S**2)                  =         20.029255
          NO. OF ALPHA ELECTRONS  =        232
          NO. OF BETA  ELECTRONS  =        224
          IONIZATION POTENTIAL    =         10.506520 EV
          ALPHA SOMO LUMO (EV)    =        -10.510 -0.912
          BETA  SOMO LUMO (EV)    =        -10.507 -1.995
          MOLECULAR WEIGHT        =       1500.4464
           Pressure required to constrain translation vectors
           Tv(  73)  Pressure:   0.00 GPa
           Tv(  74)  Pressure:  -0.02 GPa
           Tv(  75)  Pressure:   0.01 GPa
          SCF CALCULATIONS        =        580
          WALL-CLOCK TIME         =  2 HOURS  2 MINUTES AND 41.489 SECONDS
          COMPUTATION TIME        =  3 HOURS 28 MINUTES AND 59.296 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,1) PL GNORM=4 UHF MS=4
 Copper(ii) nitrate (Cu(NO3)3) (ICSD 28447)
 h=-72.4 hr=crc
 Cu     0.50439860 +1  -0.13379399 +1   0.03104193 +1
 Cu     5.83368070 +1   0.45159588 +1  -1.68326775 +1
 Cu     0.84123744 +1  -5.00040053 +1   0.01993590 +1
 Cu     5.82471552 +1   4.21288686 +1  -1.42773711 +1
  N     3.68289096 +1  -0.50106481 +1   2.21660102 +1
  N    -4.82968579 +1   0.65687344 +1   4.42339047 +1
  N     3.68856048 +1  -3.98067339 +1  -0.26157795 +1
  N    -5.18067386 +1  -5.36025821 +1   4.97316870 +1
  N     0.66554799 +1  -2.02667666 +1  -1.54499383 +1
  N     5.19129440 +1   2.22691565 +1   0.39758823 +1
  N     4.01540597 +1  -0.94064384 +1  -1.36549851 +1
  N     2.07057732 +1   1.70876192 +1  -0.12465450 +1
  O     2.66539009 +1   0.15161612 +1   2.55585738 +1
  O    -5.74811112 +1  -0.07948885 +1   4.90541548 +1
  O     2.51126729 +1  -3.70207208 +1  -0.04588428 +1
  O    -5.29682983 +1  -6.40192340 +1   5.73258375 +1
  O     3.82785379 +1  -1.01734703 +1   1.13903764 +1
  O    -3.81295242 +1   0.72863001 +1   5.15886956 +1
  O     3.98620381 +1  -4.99579966 +1  -1.04566906 +1
  O    -4.62367615 +1  -4.39451276 +1   5.48653710 +1
  O     2.42701403 +1   0.19882903 +1  -3.19876806 +1
  O    -4.94746136 +1   1.21969430 +1   3.35858977 +1
  O     1.43013209 +1  -5.42794044 +1  -1.35157610 +1
  O    -5.61713719 +1  -5.38880172 +1   3.82979994 +1
  O     0.56180620 +1  -0.70473884 +1  -1.52565635 +1
  O     5.06695818 +1   1.12342040 +1   0.87157488 +1
  O     0.95638685 +1  -2.57363397 +1  -2.55585017 +1
  O     4.96175512 +1   3.30276136 +1   0.93281421 +1
  O     2.07617577 +1   0.42523287 +1  -0.17433216 +1
  O     4.26968443 +1   0.37779006 +1  -1.41750240 +1
  O     3.02728537 +1   2.39959456 +1  -0.27129674 +1
  O     2.91636144 +1  -1.36309603 +1  -1.21119642 +1
  O     0.42507311 +1  -2.54022608 +1  -0.43251079 +1
  O     5.68292052 +1   2.29435150 +1  -0.82825407 +1
  O     5.05668047 +1  -1.60389880 +1  -1.49965869 +1
  O     0.91920387 +1   2.20899330 +1   0.14185683 +1
 Cu    -3.91217785 +1   0.79158629 +1  -5.13035412 +1
 Cu     2.84942627 +1  -0.07887155 +1  -4.68650794 +1
 Cu    -2.80589817 +1  -5.48650472 +1  -3.71169196 +1
 Cu     2.71172774 +1   4.35184351 +1  -5.24024632 +1
  N     1.26475226 +1   0.87330074 +1  -3.19282923 +1
  N    -5.06766374 +1  -0.47745362 +1  -3.20619841 +1
  N     0.45751279 +1  -5.25790638 +1  -2.28806670 +1
  N    -5.28187915 +1  -6.35203962 +1  -3.08459521 +1
  N    -1.47084057 +1  -3.33414837 +1  -4.03458894 +1
  N     3.11392416 +1   2.79624336 +1  -3.52271038 +1
  N     3.17682807 +1  -2.63498032 +1  -3.54060342 +1
  N    -1.66427058 +1   1.57868420 +1  -3.16192727 +1
  O     0.99074301 +1   1.49108999 +1  -2.19954010 +1
  O    -5.45427851 +1  -0.87537521 +1  -2.14158394 +1
  O    -0.45916635 +1  -4.55289508 +1  -1.89089286 +1
  O    -6.37952264 +1  -6.76566416 +1  -2.82732809 +1
  O     0.66168829 +1   0.85297418 +1  -4.25515534 +1
  O    -4.16530590 +1   0.45962080 +1  -3.29170352 +1
  O     0.57758183 +1  -5.83182454 +1  -3.32981760 +1
  O    -4.54389887 +1  -5.70341791 +1  -2.31446613 +1
  O    -3.13534796 +1   0.06939989 +1  -6.82063466 +1
  O    -5.46016943 +1  -0.86025997 +1  -4.32649983 +1
  O    -3.07003078 +1  -2.68516216 +1  -9.76849229 +1
  O    -4.75768878 +1  -6.50519625 +1  -4.26818798 +1
  O    -0.71839852 +1  -2.44324227 +1  -4.31604565 +1
  O     3.37828980 +1   2.37164608 +1  -2.47212405 +1
  O    -1.27826588 +1  -4.55185975 +1  -4.45003211 +1
  O     2.98515934 +1   4.12232236 +1  -3.74665908 +1
  O    -1.41346206 +1   0.43425252 +1  -2.95720250 +1
  O     3.79663847 +1  -1.55459117 +1  -3.71002656 +1
  O    -1.43906873 +1   2.55943067 +1  -2.43227253 +1
  O     2.45412857 +1  -3.02021143 +1  -4.53370173 +1
  O    -2.51406135 +1  -3.23419610 +1  -3.35037224 +1
  O     2.82414294 +1   2.19274802 +1  -4.60318781 +1
  O     3.26330638 +1  -3.27967030 +1  -2.53458883 +1
  O    -2.26686073 +1   1.96357760 +1  -4.28235342 +1
 Tv    10.48307722 +1   0.76839586 +1  -8.60878751 +1
 Tv    -7.69748101 +1   0.67817971 +1  -9.96959347 +1
 Tv    -0.19098605 +1  -9.30428811 +1   0.23194878 +1