SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 22:33:33 2021
                                                       No. of days remaining = 364

           Empirical Formula: H64 O32  =    96 atoms

 MERS=(2,2,2) P=1.2GP  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Ice-VII



     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2539.39906 KCAL/MOL =  -10624.84565 KJ/MOL
          H.o.F. per unit cell    =        -79.35622 KCAL, for 32 unit cells, unit cell = H2 O1
          TOTAL ENERGY            =     -10329.59464 EV
          ELECTRONIC ENERGY       =  -37721472.67551 EV
          CORE-CORE REPULSION     =   37711143.08087 EV
          ENERGY DUE TO PRESSURE  =         79.55446 KCAL/MOL
          PRESSURE                =          1.20000 Gp

          VOLUME OF UNIT CELL     =         57.575 CUBIC ANGSTROMS

          DENSITY                 =          2.078 GRAMS/CC
                              A   =          3.151 ANGSTROMS
                              B   =          4.293 ANGSTROMS
                              C   =          4.257 ANGSTROMS
                            ALPHA =         90.331 DEGREES
                            BETA  =         90.269 DEGREES
                            GAMMA =         90.036 DEGREES


          VOLUME OF CLUSTER       =        460.60045 ANGSTROMS**3 =  277.380 CM**3/MOLE

          GRADIENT NORM           =         70.64493 = 7.21017 PER ATOM
          NO. OF FILLED LEVELS    =        128
          IONIZATION POTENTIAL    =         12.621966 EV
          HOMO LUMO ENERGIES (EV) =        -12.622 -1.757
          MOLECULAR WEIGHT        =        576.4864
           Pressure required to constrain translation vectors
           Tv(  97)  Pressure:   1.16 GPa
           Tv(  98)  Pressure:  -0.99 GPa
           Tv(  99)  Pressure:  -1.84 GPa
          SCF CALCULATIONS        =         19
          WALL-CLOCK TIME         =  6 MINUTES AND 40.609 SECONDS
          COMPUTATION TIME        =  6 MINUTES AND 38.040 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,2) P=1.2GP  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Ice-VII

  O    -0.53257480 +1   0.08672987 +1  -0.18913683 +1
  H    -1.10374527 +1   0.66484363 +1   0.36161850 +1
  H    -2.54033216 +1  -2.04632428 +1  -1.20791537 +1
  O    -1.98822872 +1  -1.47046703 +1  -1.78083114 +1
  H    -1.42118399 +1  -0.90337937 +1  -1.20936937 +1
  H     0.03480462 +1  -0.44797897 +1   0.40011622 +1
  H    -1.08578435 +1   3.68569789 +1   0.37668423 +1
  O    -0.51085747 +1   3.12513438 +1  -0.19461667 +1
  H     0.07789095 +1   2.59115161 +1   0.38131831 +1
  O     1.02890159 +1  -1.44785667 +1  -1.69986036 +1
  H     0.48811081 +1  -2.02665509 +1  -1.12192516 +1
  H     1.62074122 +1  -0.89025132 +1  -1.14342435 +1
  O    -0.43534430 +1   0.05827646 +1  -3.33814979 +1
  H    -0.98013349 +1   0.64242139 +1  -2.76602611 +1
  H    -2.47365815 +1  -2.04949807 +1  -4.35702228 +1
  O    -1.90319204 +1  -1.48934584 +1  -4.93031459 +1
  H    -1.34794909 +1  -0.91825118 +1  -4.35447311 +1
  H     0.12919645 +1  -0.50131493 +1  -2.75777186 +1
  H    -0.97117186 +1   3.69513705 +1  -2.77573711 +1
  O    -0.41472886 +1   3.11327052 +1  -3.34201335 +1
  H     0.12608066 +1   2.55878754 +1  -2.74802973 +1
  O     1.11585895 +1  -1.46586065 +1  -4.84935635 +1
  H     0.55275493 +1  -2.03164783 +1  -4.27658587 +1
  H     1.68319765 +1  -0.90177416 +1  -4.27713233 +1
  O    -3.54900942 +1  -2.98596895 +1  -0.24608391 +1
  H    -4.08960926 +1  -2.39949856 +1   0.32696690 +1
  H    -5.59855228 +1  -5.11298335 +1  -1.29106797 +1
  O    -5.02433101 +1  -4.52465544 +1  -1.84037551 +1
  H    -4.45921145 +1  -3.99575957 +1  -1.23923446 +1
  H    -2.98474251 +1  -3.54965575 +1   0.33267928 +1
  H    -4.12970819 +1   0.62128933 +1   0.31395475 +1
  O    -3.53710746 +1   0.08305274 +1  -0.25938307 +1
  H    -2.96518001 +1  -0.46779961 +1   0.31780743 +1
  O    -1.99768539 +1  -4.50327322 +1  -1.75837885 +1
  H    -2.55382894 +1  -5.10513802 +1  -1.21469140 +1
  H    -1.43496006 +1  -3.96603823 +1  -1.16095114 +1
  O    -3.46818353 +1  -2.99744459 +1  -3.39577418 +1
  H    -4.04792926 +1  -2.43304795 +1  -2.83603619 +1
  H    -5.51417389 +1  -5.12334784 +1  -4.44252970 +1
  O    -4.93493266 +1  -4.54086834 +1  -4.99021573 +1
  H    -4.36182943 +1  -4.02599087 +1  -4.38179528 +1
  H    -2.91273747 +1  -3.54329081 +1  -2.80415934 +1
  H    -4.02811473 +1   0.60665484 +1  -2.83214281 +1
  O    -3.44596328 +1   0.05261773 +1  -3.40144473 +1
  H    -2.90778847 +1  -0.49651085 +1  -2.77819868 +1
  O    -1.90644693 +1  -4.52691165 +1  -4.90795034 +1
  H    -2.47375662 +1  -5.11871404 +1  -4.36042551 +1
  H    -1.37925522 +1  -3.95641807 +1  -4.30967279 +1
  O    -3.53503347 +1   3.11418176 +1  -0.26297140 +1
  H    -4.11093342 +1   3.69666574 +1   0.28687334 +1
  H    -5.59837273 +1   1.05306877 +1  -1.27443461 +1
  O    -4.99841426 +1   1.57358290 +1  -1.85375295 +1
  H    -4.43371275 +1   2.14005215 +1  -1.28109649 +1
  H    -2.98093084 +1   2.57782425 +1   0.34323766 +1
  H    -4.09181886 +1   6.72346427 +1   0.27268478 +1
  O    -3.52112263 +1   6.13940147 +1  -0.28199621 +1
  H    -2.99142156 +1   5.55420269 +1   0.31476408 +1
  O    -1.97714890 +1   1.59548135 +1  -1.79482093 +1
  H    -2.58329642 +1   1.07807209 +1  -1.21695921 +1
  H    -1.40373499 +1   2.15621198 +1  -1.22190822 +1
  O    -3.43317618 +1   3.08424730 +1  -3.41133534 +1
  H    -3.99174229 +1   3.66446596 +1  -2.84189292 +1
  H    -5.48971988 +1   1.00632302 +1  -4.42321281 +1
  O    -4.90772530 +1   1.55570482 +1  -4.99989750 +1
  H    -4.34343290 +1   2.11785774 +1  -4.41739687 +1
  H    -2.86291018 +1   2.54181276 +1  -2.81106670 +1
  H    -4.04674711 +1   6.68932971 +1  -2.87947134 +1
  O    -3.43805945 +1   6.12851838 +1  -3.42975312 +1
  H    -2.87174459 +1   5.63030462 +1  -2.79702264 +1
  O    -1.88894330 +1   1.57476218 +1  -4.94427434 +1
  H    -2.45190902 +1   1.04820169 +1  -4.32517133 +1
  H    -1.34454213 +1   2.17164222 +1  -4.37884378 +1
  O    -6.54646249 +1   0.04647701 +1  -0.32071169 +1
  H    -7.13978769 +1   0.59002011 +1   0.24628773 +1
  H    -8.59726984 +1  -2.06854680 +1  -1.36511294 +1
  O    -8.02693212 +1  -1.47879510 +1  -1.91280335 +1
  H    -7.45579443 +1  -0.95569678 +1  -1.30652280 +1
  H    -5.98713967 +1  -0.50280909 +1   0.27962234 +1
  H    -7.15171247 +1   3.64995122 +1   0.19932764 +1
  O    -6.54723410 +1   3.08709617 +1  -0.34279019 +1
  H    -6.02892605 +1   2.54636551 +1   0.29457919 +1
  O    -5.00950721 +1  -1.45889896 +1  -1.84913579 +1
  H    -5.57614583 +1  -2.01341892 +1  -1.25939980 +1
  H    -4.47459680 +1  -0.88695525 +1  -1.25407142 +1
  O    -6.46333480 +1   0.03457139 +1  -3.47011567 +1
  H    -7.03126222 +1   0.62275134 +1  -2.91903494 +1
  H    -8.53244688 +1  -2.07336981 +1  -4.50001413 +1
  O    -7.93312365 +1  -1.51720863 +1  -5.06030279 +1
  H    -7.38357199 +1  -0.95989268 +1  -4.46007389 +1
  H    -5.90343654 +1  -0.49728209 +1  -2.85961866 +1
  H    -7.07099876 +1   3.63872250 +1  -2.93868526 +1
  O    -6.47365055 +1   3.07565770 +1  -3.49132168 +1
  H    -5.91358349 +1   2.55755560 +1  -2.87451393 +1
  O    -4.91257553 +1  -1.49408392 +1  -4.99809560 +1
  H    -5.50122384 +1  -2.05750988 +1  -4.44416921 +1
  H    -4.38164590 +1  -0.92114470 +1  -4.40093104 +1
 Tv     0.17972674 +1  -0.04742873 +1  -6.29859400 +1
 Tv    -6.04804038 +1  -6.09323410 +1  -0.12125000 +1
 Tv    -6.00449360 +1   6.03278578 +1  -0.17681964 +1