SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 22:34:01 2021
                                                       No. of days remaining = 364

           Empirical Formula: H48 O24  =    72 atoms

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



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

          HEAT OF FORMATION       =      -1815.06938 KCAL/MOL =   -7594.25027 KJ/MOL
          H.o.F. per unit cell    =        -75.62789 KCAL, for 24 unit cells, unit cell = H2 O1
          TOTAL ENERGY            =      -7748.30994 EV
          ELECTRONIC ENERGY       =  -25508114.20508 EV
          CORE-CORE REPULSION     =   25500365.89514 EV
          ENERGY DUE TO PRESSURE  =         68.77217 KCAL/MOL
          PRESSURE                =          1.00000 Gp

          VOLUME OF UNIT CELL     =        238.904 CUBIC ANGSTROMS

          DENSITY                 =          1.503 GRAMS/CC
                              A   =          3.930 ANGSTROMS
                              B   =          7.768 ANGSTROMS
                              C   =          7.826 ANGSTROMS
                            ALPHA =         90.706 DEGREES
                            BETA  =         89.559 DEGREES
                            GAMMA =         90.116 DEGREES


          VOLUME OF CLUSTER       =        477.80844 ANGSTROMS**3 =  287.743 CM**3/MOLE

          GRADIENT NORM           =         18.60140 = 2.19220 PER ATOM
          NO. OF FILLED LEVELS    =         96
          IONIZATION POTENTIAL    =         12.689564 EV
          HOMO LUMO ENERGIES (EV) =        -12.690  0.162
          MOLECULAR WEIGHT        =        432.3648
           Pressure required to constrain translation vectors
           Tv(  73)  Pressure:   1.17 GPa
           Tv(  74)  Pressure:   0.74 GPa
           Tv(  75)  Pressure:   0.64 GPa
          SCF CALCULATIONS        =         72
          WALL-CLOCK TIME         = 14 MINUTES AND 30.633 SECONDS
          COMPUTATION TIME        = 14 MINUTES AND 24.978 SECONDS


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

  O     0.00305395 +1  -0.02130715 +1  -0.14351495 +1
  H     2.21814355 +1  -2.30617451 +1   0.14844428 +1
  H     1.26997628 +1  -3.46191606 +1  -0.19638937 +1
  H     0.69747159 +1  -0.41622997 +1   0.41551819 +1
  H    -0.32853456 +1  -0.72705802 +1  -0.72853013 +1
  H    -1.73007183 +1  -2.19243230 +1  -0.96253372 +1
  O    -1.11593010 +1  -1.91110474 +1  -1.67196190 +1
  H    -0.65478881 +1  -2.70552804 +1  -2.01001820 +1
  H    -2.19919442 +1   1.65245388 +1   0.64631178 +1
  O    -1.94149421 +1   1.03198015 +1   1.35527448 +1
  H    -1.21244086 +1   0.51291499 +1   0.95706605 +1
  O     3.98185461 +1  -3.99951346 +1   1.90271961 +1
  H     3.28571808 +1  -3.62158845 +1   2.47671319 +1
  H     4.24362524 +1  -3.29972226 +1   1.27959960 +1
  H    -2.28129729 +1  -1.76292836 +1   1.00115699 +1
  O    -2.89370779 +1  -2.08749091 +1   0.31173816 +1
  H    -3.36158127 +1  -1.31728435 +1  -0.07111392 +1
  H    -2.70428448 +1   3.30477234 +1  -1.00782855 +1
  O    -1.96797238 +1   2.79546634 +1  -0.61057535 +1
  H    -1.70568768 +1   2.17177389 +1  -1.31392384 +1
  H     0.29031139 +1   3.20950983 +1   1.46765812 +1
  O    -0.02647448 +1   3.90542428 +1   0.85902123 +1
  H    -0.74414299 +1   3.51734221 +1   0.32863849 +1
  H     2.67203738 +1  -0.61478432 +1   1.76846754 +1
  O     1.92741056 +1  -1.11759390 +1   1.37548727 +1
  H     1.69921682 +1  -1.76162151 +1   2.07743058 +1
  O     2.86685564 +1   1.79861132 +1   0.42343863 +1
  H     2.27567868 +1   2.15479684 +1  -0.27203187 +1
  H     3.33604021 +1   2.56463287 +1   0.82421154 +1
  H    -4.20660418 +1   0.63075127 +1  -0.51242144 +1
  O    -3.88872353 +1  -0.08564795 +1  -1.09740227 +1
  H    -3.18603176 +1   0.29899324 +1  -1.65320692 +1
  H     1.65592813 +1   1.71324726 +1  -2.23298477 +1
  O     1.05555659 +1   2.02069174 +1  -1.52209703 +1
  H     0.61838323 +1   1.23249539 +1  -1.14108748 +1
  O     2.00639365 +1  -2.93886984 +1  -0.56841226 +1
  O    -0.01966291 +1  -0.03493053 +1  -4.07528562 +1
  H     2.20141049 +1  -2.30940418 +1  -3.79403085 +1
  H     1.24463773 +1  -3.46955994 +1  -4.11209749 +1
  H     0.67702959 +1  -0.44245369 +1  -3.53116099 +1
  H    -0.35918461 +1  -0.73031805 +1  -4.67164912 +1
  H    -1.74665268 +1  -2.22298497 +1  -4.89542908 +1
  O    -1.14355678 +1  -1.92208391 +1  -5.60381953 +1
  H    -0.68026738 +1  -2.70790492 +1  -5.96336936 +1
  H    -2.23621266 +1   1.64301301 +1  -3.26966811 +1
  O    -1.96331957 +1   1.01432890 +1  -2.57492206 +1
  H    -1.22989352 +1   0.51247040 +1  -2.99190259 +1
  O     3.96365468 +1  -4.01859243 +1  -2.02745582 +1
  H     3.26304067 +1  -3.63268419 +1  -1.46764740 +1
  H     4.24402713 +1  -3.32083856 +1  -2.64764479 +1
  H    -2.30094743 +1  -1.77132862 +1  -2.93503009 +1
  O    -2.91483908 +1  -2.10406133 +1  -3.61845695 +1
  H    -3.37480003 +1  -1.33782853 +1  -4.01853024 +1
  H    -2.72987680 +1   3.30587619 +1  -4.94615723 +1
  O    -1.99812081 +1   2.79488642 +1  -4.54069780 +1
  H    -1.74809038 +1   2.16099495 +1  -5.24111135 +1
  H     0.27636963 +1   3.19008504 +1  -2.47792164 +1
  O    -0.04753912 +1   3.89180528 +1  -3.07115110 +1
  H    -0.75533101 +1   3.50715194 +1  -3.61732951 +1
  H     2.65103874 +1  -0.65142669 +1  -2.17144486 +1
  O     1.89830646 +1  -1.14624973 +1  -2.55455552 +1
  H     1.67052103 +1  -1.79047603 +1  -1.85502135 +1
  O     2.81999024 +1   1.78428793 +1  -3.50846881 +1
  H     2.21056326 +1   2.11671228 +1  -4.20369762 +1
  H     3.28539252 +1   2.56338856 +1  -3.13532836 +1
  H    -4.25841140 +1   0.61045694 +1  -4.45048496 +1
  O    -3.93376478 +1  -0.11040599 +1  -5.02732986 +1
  H    -3.24423063 +1   0.28311500 +1  -5.59721490 +1
  H     1.62021644 +1   1.71827396 +1  -6.17816063 +1
  O     1.02287446 +1   2.00931400 +1  -5.45316927 +1
  H     0.57945487 +1   1.21222376 +1  -5.09821312 +1
  O     1.97610385 +1  -2.94997422 +1  -4.49855192 +1
 Tv    -0.07297180 +1  -0.04400358 +1  -7.85989973 +1
 Tv     7.76746125 +1  -0.00857629 +1  -0.05628581 +1
 Tv    -0.08855182 +1   7.82531105 +1  -0.10318943 +1