SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 15:37:32 2021
                                                       No. of days remaining = 365

           Empirical Formula: O64 I16 K16  =    96 atoms

 LET MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium periodate (KIO4) (ICSD 83376)
  H=-111.7 hr=dean


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

          HEAT OF FORMATION       =      -1503.59168 KCAL/MOL =   -6291.02759 KJ/MOL
          H.o.F. per unit cell    =        -93.97448 KCAL, for 16 unit cells, unit cell = O4 I1 K1
          TOTAL ENERGY            =     -22523.14167 EV
          ELECTRONIC ENERGY       =  -59855500.13249 EV
          CORE-CORE REPULSION     =   59832976.99082 EV

          VOLUME OF UNIT CELL     =        452.305 CUBIC ANGSTROMS

          DENSITY                 =          3.378 GRAMS/CC
                              A   =         13.009 ANGSTROMS
                              B   =          5.884 ANGSTROMS
                              C   =          5.909 ANGSTROMS
                            ALPHA =         89.946 DEGREES
                            BETA  =         89.975 DEGREES
                            GAMMA =         90.071 DEGREES


          VOLUME OF CLUSTER       =       1809.22130 ANGSTROMS**3 = 1089.538 CM**3/MOLE

          GRADIENT NORM           =        283.70554 = 28.95557 PER ATOM
          NO. OF FILLED LEVELS    =        256
          IONIZATION POTENTIAL    =          8.093711 EV
          HOMO LUMO ENERGIES (EV) =         -8.094  3.217
          MOLECULAR WEIGHT        =       3680.0064
           Pressure required to constrain translation vectors
           Tv(  97)  Pressure:  -0.00 GPa
           Tv(  98)  Pressure:  -0.14 GPa
           Tv(  99)  Pressure:  -0.34 GPa
          SCF CALCULATIONS        =         26
          WALL-CLOCK TIME         = 11 MINUTES AND 41.066 SECONDS
          COMPUTATION TIME        = 11 MINUTES AND 26.637 SECONDS


          FINAL GEOMETRY OBTAINED
 LET MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium periodate (KIO4) (ICSD 83376)
  H=-111.7 hr=dean
  I     0.00311932 +1  -0.00038616 +1   0.08551052 +1
  I     0.44610027 +1   2.60360026 +1   3.60675178 +1
  I    -6.75931054 +1  -3.65886841 +1   0.07688110 +1
  I    -2.39382180 +1  -3.64212974 +1   0.07841727 +1
  K    -4.80205705 +1  -2.59516284 +1  -3.43307527 +1
  K    -4.38750107 +1   0.00945334 +1   0.08406165 +1
  K    -1.98302951 +1  -1.04969938 +1   3.59067278 +1
  K     2.40649253 +1  -1.03818866 +1   3.59028302 +1
  O     1.23785480 +1   1.01011567 +1  -0.55729418 +1
  O     0.19021665 +1  -0.20579502 +1   1.75679637 +1
  O     0.32244750 +1   4.15708494 +1   4.34582111 +1
  O     1.90233241 +1   1.87511881 +1   3.87188657 +1
  O    -3.63696381 +1  -4.64456092 +1   0.72136268 +1
  O    -2.58674647 +1  -3.42458972 +1  -1.58374877 +1
  O    -6.70419994 +1  -5.18416592 +1  -0.66764939 +1
  O    -8.30519511 +1  -2.89715669 +1  -0.19923125 +1
  O    -5.56169060 +1  -2.65952565 +1  -0.55272442 +1
  O    -6.58828402 +1  -3.85749287 +1   1.78068569 +1
  O    -2.48451046 +1  -2.11550702 +1   0.86254404 +1
  O    -0.87983575 +1  -4.39064870 +1   0.37856832 +1
  O    -0.84637469 +1   1.62301861 +1   4.23165012 +1
  O     0.20974849 +1   2.83260727 +1   1.88521012 +1
  O     0.07279707 +1  -1.51948055 +1  -0.67899340 +1
  O    -1.52077699 +1   0.76428660 +1  -0.20636169 +1
  I    -0.01497403 +1   4.73417420 +1  -3.43391117 +1
  I     0.38267733 +1   7.32729406 +1   0.05368566 +1
  I    -6.81620819 +1   1.08115891 +1  -3.43377543 +1
  I    -2.40319020 +1   1.08170333 +1  -3.43595567 +1
  K    -4.81291139 +1   2.12545910 +1  -6.94310853 +1
  K    -4.39749189 +1   4.73454565 +1  -3.43658270 +1
  K    -1.99845747 +1   3.67049667 +1   0.07179786 +1
  K     2.40441475 +1   3.68237076 +1   0.07068368 +1
  O     1.22611397 +1   5.73338110 +1  -4.07682623 +1
  O     0.18397763 +1   4.50990794 +1  -1.75682422 +1
  O     0.31731164 +1   8.86885729 +1   0.82408099 +1
  O     1.91065387 +1   6.59778719 +1   0.35964858 +1
  O    -3.63991690 +1   0.07214432 +1  -2.79305880 +1
  O    -2.60174874 +1   1.28953732 +1  -5.11622507 +1
  O    -6.71047127 +1  -0.44910441 +1  -4.18664400 +1
  O    -8.29750243 +1   1.82485206 +1  -3.71421303 +1
  O    -5.55319088 +1   2.07483677 +1  -4.06645577 +1
  O    -6.60050494 +1   0.86572730 +1  -1.73183534 +1
  O    -2.49029814 +1   2.59618116 +1  -2.67227703 +1
  O    -0.88504906 +1   0.33332985 +1  -3.14611491 +1
  O    -0.83941342 +1   6.33673602 +1   0.71926204 +1
  O     0.20425954 +1   7.54632835 +1  -1.60032573 +1
  O     0.06205453 +1   3.20761120 +1  -4.21331790 +1
  O    -1.52880030 +1   5.48660140 +1  -3.72180201 +1
  I     3.99664487 +1  -2.58663169 +1  -3.43182106 +1
  I     4.38281575 +1   0.00598229 +1   0.06222058 +1
  I    -2.78845998 +1  -6.25564233 +1  -3.42273052 +1
  I     1.58856193 +1  -6.21655092 +1  -3.41357629 +1
  K    -0.82114386 +1  -5.19180409 +1  -6.93979783 +1
  K    -0.40608091 +1  -2.58505566 +1  -3.43031308 +1
  K     1.99450254 +1  -3.64869312 +1   0.07470616 +1
  K     6.39490349 +1  -3.63891991 +1   0.07548270 +1
  O     5.21961000 +1  -1.58605072 +1  -4.08028372 +1
  O     4.17693494 +1  -2.80228750 +1  -1.75270862 +1
  O     4.31242308 +1   1.54324923 +1   0.83865615 +1
  O     5.91536521 +1  -0.74639835 +1   0.36364482 +1
  O     0.35331928 +1  -7.24175674 +1  -2.78786055 +1
  O     1.40098305 +1  -6.02543738 +1  -5.11471011 +1
  O    -2.71441403 +1  -7.78921524 +1  -4.18116436 +1
  O    -4.31808795 +1  -5.50733938 +1  -3.70961546 +1
  O    -1.56787044 +1  -5.25648170 +1  -4.06810096 +1
  O    -2.60366939 +1  -6.46152308 +1  -1.73115445 +1
  O     1.51485881 +1  -4.73629535 +1  -2.66215086 +1
  O     3.11419172 +1  -6.99619686 +1  -3.13332793 +1
  O     3.15214634 +1  -0.98896636 +1   0.71755112 +1
  O     4.20038685 +1   0.22149664 +1  -1.59188128 +1
  O     4.06310216 +1  -4.11763832 +1  -4.20528401 +1
  O     2.45163133 +1  -1.83504534 +1  -3.72959388 +1
  I     3.97291393 +1   2.13840453 +1  -6.93351965 +1
  I     4.38411212 +1   4.71951410 +1  -3.45334467 +1
  I    -2.82115778 +1  -1.52013053 +1  -6.94886519 +1
  I     1.55451360 +1  -1.50963317 +1  -6.94040226 +1
  K    -0.83200529 +1  -0.46634271 +1 -10.46000920 +1
  K    -0.41795125 +1   2.13770458 +1  -6.94293322 +1
  K     1.98638598 +1   1.07589337 +1  -3.43947542 +1
  K     6.37770927 +1   1.08792306 +1  -3.43701178 +1
  O     5.20880105 +1   3.12336668 +1  -7.58605369 +1
  O     4.16789142 +1   1.90835152 +1  -5.27586463 +1
  O     4.30141844 +1   6.28737782 +1  -2.67885386 +1
  O     5.90014199 +1   3.98960524 +1  -3.17294685 +1
  O     0.35256488 +1  -2.51458299 +1  -6.32502740 +1
  O     1.39170139 +1  -1.30207413 +1  -8.64324031 +1
  O    -2.72716706 +1  -3.08179313 +1  -7.71499369 +1
  O    -4.31092847 +1  -0.78741115 +1  -7.23458141 +1
  O    -1.57526799 +1  -0.53846544 +1  -7.59140406 +1
  O    -2.61331304 +1  -1.74475725 +1  -5.26371880 +1
  O     1.50859945 +1  -0.00334949 +1  -6.19220884 +1
  O     3.10679498 +1  -2.28319577 +1  -6.65728186 +1
  O     3.15025729 +1   3.74547032 +1  -2.81278124 +1
  O     4.18495958 +1   4.95904932 +1  -5.14055622 +1
  O     4.05676309 +1   0.59884385 +1  -7.73169535 +1
  O     2.46182573 +1   2.88260780 +1  -7.23938667 +1
 Tv     9.61605611 +1   5.23601044 +1   7.02485973 +1
 Tv    -0.02773314 +1   9.44140063 +1  -7.02621004 +1
 Tv     7.96266711 +1  -5.18879299 +1  -7.02258275 +1