SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Tue Feb 25 20:30:21 2020
                                                       No. of days remaining = 365

           Empirical Formula: O42 Mn14 Si14  =    70 atoms

 MERS=(1,1,1) PL GNORM=4 UHF MS=35 RELSCF=100 EXTERNAL=~/24threads/PM7.txt
 Manganese(ii) metasilicate (MnSiO3) (ICSD 34343)
 h=-317.7 hr=crc


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -4923.41930 KCAL/MOL =  -20599.58635 KJ/MOL
          H.o.F. per unit cell    =       -351.67281 KCAL, for  14 unit cells
          TOTAL ENERGY            =     -17203.76446 EV
          ELECTRONIC ENERGY       =  -98497657.96799 EV
          CORE-CORE REPULSION     =   98480454.20353 EV

          VOLUME OF UNIT CELL     =        621.571 CUBIC ANGSTROMS

          DENSITY                 =          4.900 GRAMS/CC
                              A   =         18.041 ANGSTROMS
                              B   =          7.065 ANGSTROMS
                              C   =          5.335 ANGSTROMS
                            ALPHA =         99.559 DEGREES
                            BETA  =         80.580 DEGREES
                            GAMMA =        111.113 DEGREES


          GRADIENT NORM           =          3.64595 = 0.43577 PER ATOM
          (SZ)                    =         35.000000
          (S**2)                  =       1260.219268
          NO. OF ALPHA ELECTRONS  =        238
          NO. OF BETA  ELECTRONS  =        168
          IONIZATION POTENTIAL    =          2.993164 EV
          ALPHA SOMO LUMO (EV)    =         -2.993  1.416
          BETA  SOMO LUMO (EV)    =         -5.966 -0.696
          MOLECULAR WEIGHT        =       1834.3038
           Pressure required to constrain translation vectors
           Tv(  71)  Pressure:   0.05 GPa
           Tv(  72)  Pressure:   0.02 GPa
           Tv(  73)  Pressure:   0.07 GPa
          SCF CALCULATIONS        =         74
          WALL-CLOCK TIME         =  1 HOUR 20 MINUTES AND  5.976 SECONDS
          COMPUTATION TIME        =  1 HOUR 28 MINUTES AND 57.382 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL GNORM=4 UHF MS=35 RELSCF=100 EXTERNAL=~/24threads/PM7.txt
 Manganese(ii) metasilicate (MnSiO3) (ICSD 34343)
 h=-317.7 hr=crc
 Mn    -0.74359282 +1  -0.04020398 +1  -0.45232066 +1
 Mn     2.27256761 +1  -3.14174133 +1   0.09398988 +1
 Mn    -1.54956152 +1   3.03711007 +1  -0.06926089 +1
 Mn     3.01454256 +1  -6.22677318 +1  -0.33115559 +1
 Mn     5.42449781 +1  -7.10365059 +1  -2.26370124 +1
 Mn    -3.94017423 +1   3.91934802 +1   1.89306900 +1
 Mn     4.81622337 +1  -3.87788131 +1  -1.79143453 +1
 Mn    -3.34157152 +1   0.69689765 +1   1.41911186 +1
 Mn    -2.18023616 +1   6.17482659 +1   0.44082420 +1
 Mn     3.66995766 +1  -9.35324089 +1  -0.80694683 +1
 Mn    -0.14563709 +1  -2.05014231 +1   1.89503251 +1
 Mn     1.70294050 +1  -1.13835152 +1  -2.23835787 +1
 Mn     0.46172887 +1  -5.30205793 +1   1.62349633 +1
 Mn     1.03303934 +1   2.12391492 +1  -1.97749971 +1
 Si     2.66150582 +1  -1.75010704 +1   2.68392504 +1
 Si    -1.06147027 +1  -1.42481903 +1  -3.04063208 +1
 Si     3.37644807 +1  -4.89410480 +1   2.35070901 +1
 Si    -1.89064226 +1   1.70878332 +1  -2.74085627 +1
 Si     5.85011228 +1  -5.77348727 +1   0.48145830 +1
 Si    -4.39594194 +1   2.58593563 +1  -0.86294295 +1
 Si     3.89959330 +1  -8.36245398 +1   2.04280331 +1
 Si    -2.40347139 +1   5.18131636 +1  -2.40966147 +1
 Si     2.57426670 +1  -7.52275491 +1  -3.13796899 +1
 Si    -1.09684353 +1   4.34351176 +1   2.75649224 +1
 Si     1.93747517 +1  -4.24593576 +1  -2.67763122 +1
 Si    -0.45914218 +1   1.08696267 +1   2.28008188 +1
 Si    -0.41503186 +1  -3.31461406 +1  -0.84127167 +1
 Si     1.95326914 +1   0.13526171 +1   0.49666341 +1
  O     1.66713648 +1  -1.55542965 +1   1.09069966 +1
  O    -0.10259647 +1  -1.58623084 +1  -1.41791290 +1
  O    -0.84660777 +1   1.79261018 +1  -1.44891171 +1
  O     2.34131165 +1  -5.03837777 +1   1.05164808 +1
  O     4.78214442 +1  -5.83173205 +1  -0.87903156 +1
  O    -3.29756032 +1   2.64507190 +1   0.49327349 +1
  O    -4.52644918 +1   5.23461654 +1   3.24454542 +1
  O    -4.06981121 +1   5.82924424 +1   0.91323547 +1
  O    -2.13686012 +1   4.24934281 +1   1.37144782 +1
  O     3.61836693 +1  -7.44561998 +1  -1.74415631 +1
  O    -1.53300259 +1   1.24399085 +1   0.93880764 +1
  O     3.00464875 +1  -4.41990406 +1  -1.32633717 +1
  O     1.15466172 +1   0.30159218 +1  -1.01689658 +1
  O     0.41139627 +1  -3.47912800 +1   0.63282353 +1
  O     3.22765856 +1  -2.20807185 +1  -1.14126280 +1
  O    -1.67913469 +1  -0.99181539 +1   0.79025430 +1
  O     1.23168848 +1  -2.43390389 +1   3.51214797 +1
  O    -0.79147744 +1  -0.45350527 +1   3.10627219 +1
  O     3.34249686 +1  -5.27821971 +1   3.88292556 +1
  O    -1.85242790 +1   2.08982988 +1  -4.27060863 +1
  O     1.20614351 +1  -6.54435535 +1   0.06693432 +1
  O     0.25469783 +1   3.34716126 +1  -0.44400510 +1
  O     3.98220365 +1  -7.84162089 +1   0.54031726 +1
  O    -2.48272997 +1   4.65989984 +1  -0.90294299 +1
  O    -2.87785432 +1   7.52158244 +1   1.85688168 +1
  O    -5.73204061 +1   3.54621852 +1   2.29832281 +1
  O    -0.31798518 +1  -3.91019538 +1   2.89774877 +1
  O     1.90294509 +1   0.82474634 +1  -3.32147178 +1
  O     3.27421577 +1  -3.25661349 +1   1.91490414 +1
  O    -1.79974289 +1   0.03519523 +1  -2.32330989 +1
  O     4.96259041 +1  -5.11609408 +1   1.83375062 +1
  O    -3.43384138 +1   1.92631189 +1  -2.15772504 +1
  O    -2.36443434 +1   6.85910138 +1  -2.60075918 +1
  O    -5.09132339 +1   4.00354100 +1  -0.19124474 +1
  O     3.41256195 +1  -8.35547457 +1  -4.51190540 +1
  O    -1.89137588 +1   5.16833876 +1   4.17635456 +1
  O     1.82905077 +1  -6.01034270 +1  -3.08671496 +1
  O    -0.31812849 +1   2.83297630 +1   2.73103412 +1
  O     5.57249746 +1  -2.00182868 +1  -1.65198389 +1
  O    -4.08979863 +1  -1.18184140 +1   1.24148056 +1
  O     3.55100558 +1  -0.73997970 +1  -2.69176902 +1
  O    -2.03510254 +1  -2.36072899 +1   2.39960669 +1
 Tv    10.09708193 +1 -14.25061460 +1  -4.52095674 +1
 Tv    -1.14268123 +1   0.20118424 +1   6.96901492 +1
 Tv     4.78900088 +1   2.34494899 +1  -0.18065489 +1