SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Tue Feb 25 21:10:59 2020
                                                       No. of days remaining = 365

           Empirical Formula: H24 O48 B24  =    96 atoms

 MERS=(1,1,2) PL GNORM=4
 Metaboric acid (HBO2) (ICSD 280303)
 h=-191.9 hr=nist


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -4543.23543 KCAL/MOL =  -19008.89703 KJ/MOL
          H.o.F. per unit cell    =       -189.30148 KCAL, for  24 unit cells
          TOTAL ENERGY            =     -15954.39040 EV
          ELECTRONIC ENERGY       =  -49678112.76085 EV
          CORE-CORE REPULSION     =   49662158.37045 EV

          VOLUME OF UNIT CELL     =        448.794 CUBIC ANGSTROMS

          DENSITY                 =          1.945 GRAMS/CC
                              A   =          7.748 ANGSTROMS
                              B   =          8.948 ANGSTROMS
                              C   =          6.482 ANGSTROMS
                            ALPHA =         89.806 DEGREES
                            BETA  =         92.950 DEGREES
                            GAMMA =         89.830 DEGREES


          VOLUME OF CLUSTER       =        897.58704 ANGSTROMS**3 =  540.539 CM**3/MOLE

          GRADIENT NORM           =          5.87610 = 0.59973 PER ATOM
          NO. OF FILLED LEVELS    =        192
          IONIZATION POTENTIAL    =          9.688536 EV
          HOMO LUMO ENERGIES (EV) =         -9.689  1.266
          MOLECULAR WEIGHT        =       1051.6008
           Pressure required to constrain translation vectors
           Tv(  97)  Pressure:  -0.03 GPa
           Tv(  98)  Pressure:   0.02 GPa
           Tv(  99)  Pressure:  -0.25 GPa
          SCF CALCULATIONS        =        115
          WALL-CLOCK TIME         = 20 MINUTES AND 50.281 SECONDS
          COMPUTATION TIME        = 29 MINUTES AND 30.725 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,2) PL GNORM=4
 Metaboric acid (HBO2) (ICSD 280303)
 h=-191.9 hr=nist
  B    -0.17072568 +1   0.02733045 +1   0.00571220 +1
  B    -4.90557541 +1  -0.46314666 +1   1.63531686 +1
  B    -2.46636520 +1  -1.89063047 +1  -3.08463955 +1
  B     2.26785406 +1  -1.39723904 +1  -4.71057873 +1
  B    -2.44070749 +1  -0.21542532 +1   0.95692583 +1
  B     0.48025900 +1   1.58251850 +1  -1.93197662 +1
  B    -0.19612383 +1  -1.64920635 +1  -4.03530961 +1
  B    -3.12069628 +1  -3.44213344 +1  -1.14473835 +1
  B    -0.55313132 +1  -0.11136458 +1   2.45621259 +1
  B    -0.73941175 +1   1.88324740 +1  -3.99083780 +1
  B    -2.08271039 +1  -1.74969599 +1  -5.53449293 +1
  B    -1.90076720 +1  -3.73754753 +1   0.91539786 +1
  O    -1.62898121 +1   0.03373550 +1  -0.16621249 +1
  O     1.53861555 +1   2.39842338 +1  -2.37693865 +1
  O    -1.00824004 +1  -1.89749938 +1  -2.91226454 +1
  O    -4.17886515 +1  -4.25777754 +1  -0.69832576 +1
  O    -1.91657044 +1  -0.32148131 +1   2.25919703 +1
  O    -0.66814576 +1   1.33884345 +1  -2.71023821 +1
  O    -0.71796660 +1  -1.54532101 +1  -5.33906911 +1
  O    -1.97162398 +1  -3.19777979 +1  -0.36743336 +1
  O     0.31745972 +1   0.05157301 +1   1.38458599 +1
  O    -6.03776926 +1  -0.85540630 +1   0.79879450 +1
  O    -2.95346558 +1  -1.91482277 +1  -4.46350071 +1
  O     3.40079364 +1  -1.00312313 +1  -3.87563389 +1
  O     0.62481193 +1   0.97412614 +1  -0.72323933 +1
  O    -3.78459079 +1  -0.29368426 +1   0.75598504 +1
  O    -3.26441806 +1  -2.83394874 +1  -2.35413761 +1
  O     1.14731993 +1  -1.56655197 +1  -3.83063307 +1
  O     0.24395128 +1  -1.42483806 +1  -0.58370429 +1
  O    -5.27262744 +1   1.02161267 +1   2.17107470 +1
  O    -2.87807630 +1  -0.43406199 +1  -2.49727001 +1
  O     2.63271615 +1  -2.88294194 +1  -5.24770269 +1
  O    -0.09810476 +1  -0.03055863 +1   3.78088197 +1
  O    -1.80639336 +1   1.49116966 +1  -4.81025398 +1
  O    -2.54164931 +1  -1.81994114 +1  -6.85814288 +1
  O    -0.83389703 +1  -3.34118000 +1   1.73362984 +1
  H     1.22573366 +1  -1.46093810 +1  -0.83979885 +1
  H    -5.10807306 +1   1.73040328 +1   1.46337286 +1
  H    -3.85973861 +1  -0.39804785 +1  -2.24300631 +1
  H     2.46947761 +1  -3.59505056 +1  -4.54310538 +1
  H    -0.26822835 +1  -1.62384328 +1  -1.43981324 +1
  H    -4.67916613 +1   1.27987823 +1   2.95525490 +1
  H    -2.36785091 +1  -0.23600062 +1  -1.63917905 +1
  H     2.03957183 +1  -3.13635695 +1  -6.03330282 +1
  H     0.79452342 +1   0.35944415 +1   3.90398885 +1
  H    -1.70671566 +1   1.68113538 +1  -5.76798233 +1
  H    -3.43426270 +1  -2.20825537 +1  -6.98285578 +1
  H    -0.93321836 +1  -3.52476357 +1   2.69299104 +1
  B    -4.80379682 +1   2.87459352 +1  -3.52155470 +1
  B    -9.53909106 +1   2.39033725 +1  -1.89166789 +1
  B    -7.09568879 +1   0.96206042 +1  -6.61455032 +1
  B    -2.35931477 +1   1.45263605 +1  -8.24232592 +1
  B    -7.07070813 +1   2.62055374 +1  -2.56524734 +1
  B    -4.16223433 +1   4.44296533 +1  -5.45622287 +1
  B    -4.82948332 +1   1.22002477 +1  -7.56906670 +1
  B    -7.73579013 +1  -0.60041997 +1  -4.67661897 +1
  B    -5.17856211 +1   2.72009126 +1  -1.07340397 +1
  B    -5.37682640 +1   4.74984597 +1  -7.51884597 +1
  B    -6.71965964 +1   1.11153096 +1  -9.06401867 +1
  B    -6.52471887 +1  -0.90157697 +1  -2.61198028 +1
  O    -6.26220372 +1   2.87721660 +1  -3.68935508 +1
  O    -3.09846337 +1   5.25206695 +1  -5.90251492 +1
  O    -5.63745204 +1   0.96226894 +1  -6.44471333 +1
  O    -8.79873470 +1  -1.41004869 +1  -4.23146157 +1
  O    -6.54200088 +1   2.50321798 +1  -1.26570587 +1
  O    -5.31377606 +1   4.21563852 +1  -6.23341605 +1
  O    -5.35782282 +1   1.33449504 +1  -8.86874051 +1
  O    -6.58772362 +1  -0.36364801 +1  -3.89626359 +1
  O    -4.30914055 +1   2.89375628 +1  -2.14440841 +1
  O   -10.67354765 +1   2.00817310 +1  -2.73089610 +1
  O    -7.58852926 +1   0.94284898 +1  -7.99180070 +1
  O    -1.22783713 +1   1.83897824 +1  -7.40133069 +1
  O    -4.01492363 +1   3.82358546 +1  -4.25339509 +1
  O    -8.41478942 +1   2.55009231 +1  -2.76783824 +1
  O    -7.88185483 +1   0.00998242 +1  -5.88445671 +1
  O    -3.48520223 +1   1.29129900 +1  -7.36884662 +1
  O    -4.38957755 +1   1.42217609 +1  -4.11079802 +1
  O    -9.89767641 +1   3.87690637 +1  -1.35936975 +1
  O    -7.51291722 +1   2.41537671 +1  -6.02088205 +1
  O    -1.99701910 +1  -0.03488976 +1  -8.77627831 +1
  O    -4.72179643 +1   2.80064625 +1   0.24991795 +1
  O    -6.43799024 +1   4.34834703 +1  -8.34043292 +1
  O    -7.17397235 +1   1.02622076 +1 -10.38808648 +1
  O    -5.45841013 +1  -0.51072663 +1  -1.79212572 +1
  H    -3.40656106 +1   1.38278294 +1  -4.35845544 +1
  H    -9.73911671 +1   4.59037232 +1  -2.06373233 +1
  H    -8.49618383 +1   2.45491330 +1  -5.77217059 +1
  H    -2.15939985 +1  -0.74291023 +1  -8.06840447 +1
  H    -4.89666160 +1   1.22085435 +1  -4.96923687 +1
  H    -9.30219711 +1   4.13314490 +1  -0.57559413 +1
  H    -7.00577459 +1   2.61010880 +1  -5.16136590 +1
  H    -2.59315484 +1  -0.29211327 +1  -9.55969644 +1
  H    -3.82878858 +1   3.18836976 +1   0.37413391 +1
  H    -6.33797014 +1   4.53285279 +1  -9.29928725 +1
  H    -8.06620042 +1   0.63498642 +1 -10.51183381 +1
  H    -5.55850320 +1  -0.69850725 +1  -0.83401702 +1
 Tv     0.56967575 +1   6.01879973 +1   4.84543204 +1
 Tv    -6.27164091 +1  -3.60966014 +1   5.26363948 +1
 Tv    -9.26379870 +1   5.69813117 +1  -7.05575000 +1