SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 12:08:11 2020
                                                       No. of days remaining = 314

           Empirical Formula: O32 Si8 Fe16  =    56 atoms

 MERS=(1,1,1) GNORM=4
 Iron(ii) orthosilicate (Fe2SiO4) (ICSD 41003)
 h=-353.7 hr=crc


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2925.26313 KCAL/MOL =  -12239.30095 KJ/MOL
          H.o.F. per unit cell    =       -365.65789 KCAL, for   8 unit cells
          TOTAL ENERGY            =     -16715.70218 EV
          ELECTRONIC ENERGY       =  -55851635.07675 EV
          CORE-CORE REPULSION     =   55834919.37456 EV

          VOLUME OF UNIT CELL     =        549.999 CUBIC ANGSTROMS

          DENSITY                 =          4.922 GRAMS/CC
                              A   =          8.153 ANGSTROMS
                              B   =          8.170 ANGSTROMS
                              C   =          8.266 ANGSTROMS
                            ALPHA =         87.782 DEGREES
                            BETA  =         88.591 DEGREES
                            GAMMA =         91.071 DEGREES


          GRADIENT NORM           =          3.83447 = 0.51240 PER ATOM
          NO. OF FILLED LEVELS    =        176
          IONIZATION POTENTIAL    =          7.814284 EV
          HOMO LUMO ENERGIES (EV) =         -7.814 -2.692
          MOLECULAR WEIGHT        =       1630.2168
           Pressure required to constrain translation vectors
           Tv(  57)  Pressure:   0.02 GPa
           Tv(  58)  Pressure:  -0.01 GPa
           Tv(  59)  Pressure:  -0.05 GPa
          SCF CALCULATIONS        =         24
          WALL-CLOCK TIME         = 14 MINUTES AND 29.180 SECONDS
          COMPUTATION TIME        = 20 MINUTES AND 49.211 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) GNORM=4
 Iron(ii) orthosilicate (Fe2SiO4) (ICSD 41003)
 h=-353.7 hr=crc
 Si     0.21112641 +1  -0.00462676 +1  -0.01762505 +1
 Si     1.19659707 +1  -6.55018570 +1  -0.26189951 +1
 Si     4.73935860 +1   3.15207048 +1   0.18159751 +1
 Si     5.74816694 +1  -3.51031559 +1  -0.04496695 +1
 Si     4.82096872 +1  -1.82553850 +1   2.67093268 +1
 Si     0.96071637 +1  -1.60794555 +1   2.67682733 +1
 Si     5.21821047 +1  -1.57915738 +1  -2.65215669 +1
 Si     0.89888732 +1  -1.57495899 +1  -2.76282426 +1
 Fe     5.50086037 +1   0.01226126 +1  -0.01000171 +1
 Fe    -1.72759210 +1  -4.93245248 +1   1.22085197 +1
 Fe    -1.86171042 +1   1.91335831 +1  -4.73764478 +1
 Fe    -1.75895474 +1   3.26205231 +1   4.30770901 +1
 Fe     0.47106981 +1  -3.37446337 +1  -0.16898084 +1
 Fe     3.00682937 +1  -1.78353075 +1   0.25155071 +1
 Fe    -1.97272522 +1   1.87412482 +1   1.14691824 +1
 Fe    -1.99322996 +1   2.82138558 +1  -1.82552548 +1
 Fe     0.53254932 +1   1.71996127 +1  -2.91482057 +1
 Fe    -2.02527900 +1   0.14636550 +1   3.60628414 +1
 Fe     2.99179627 +1   0.56673717 +1  -1.66487476 +1
 Fe    -1.83353686 +1  -1.82911718 +1   1.12797930 +1
 Fe     0.38966594 +1   1.61441838 +1   2.95306792 +1
 Fe    -1.76097563 +1  -0.08032123 +1  -2.26626296 +1
 Fe    -2.13488414 +1  -3.17108499 +1  -1.54389645 +1
 Fe     2.95590774 +1   1.00435458 +1   1.41810830 +1
  O     1.86088938 +1  -0.03993582 +1  -0.02527888 +1
  O    -0.39569511 +1  -1.51013689 +1  -0.20233272 +1
  O    -0.34604802 +1   0.87709043 +1  -1.26808875 +1
  O    -0.43187644 +1   0.62241824 +1   1.34462357 +1
  O    -0.46269371 +1  -6.53994761 +1  -0.21156304 +1
  O     6.21198475 +1  -1.94475393 +1  -0.14393406 +1
  O     1.64722037 +1  -2.19463961 +1   4.10045112 +1
  O     1.43352384 +1  -2.31527476 +1  -4.13294928 +1
  O    -3.10725318 +1  -3.25275797 +1   0.14585227 +1
  O     4.26757491 +1   1.63223185 +1  -0.10794826 +1
  O    -0.57121382 +1   0.88320877 +1   4.70116106 +1
  O    -0.45845082 +1   0.58875369 +1  -4.31258209 +1
  O     4.09661056 +1  -3.50177669 +1  -0.19000427 +1
  O     1.66164017 +1  -5.01626635 +1  -0.56573899 +1
  O     1.60747302 +1  -2.34972929 +1  -1.52685192 +1
  O     1.46416570 +1  -2.41810266 +1   1.40197690 +1
  O    -3.14791099 +1   1.62676034 +1  -3.09109690 +1
  O    -0.82607430 +1   3.27632269 +1   2.57724016 +1
  O     4.31735334 +1  -0.82181950 +1   1.48651753 +1
  O    -0.54633635 +1  -4.58276049 +1  -1.81821368 +1
  O     4.19504460 +1   1.80811495 +1  -2.85805860 +1
  O     1.47710965 +1  -0.07025026 +1  -2.89069355 +1
  O    -3.29711230 +1  -0.45609722 +1   1.37267553 +1
  O     1.46144872 +1   2.35889387 +1  -1.18950732 +1
  O    -2.92373832 +1   2.00296960 +1   3.32678358 +1
  O    -0.26831049 +1   3.54211054 +1  -2.69586984 +1
  O    -0.01583870 +1  -4.29999383 +1   1.58534820 +1
  O     4.37841034 +1  -0.91416051 +1  -1.44233411 +1
  O     3.93216122 +1   1.28339209 +1   3.26627769 +1
  O     1.57530740 +1  -0.05285299 +1   2.69049855 +1
  O     1.41510699 +1   2.43001442 +1   1.43329424 +1
  O    -3.23403557 +1  -0.96236621 +1  -1.26065579 +1
 Tv     4.63911512 +1   3.06863795 +1   5.96161163 +1
 Tv     4.82771085 +1   3.33822012 +1  -5.68388460 +1
 Tv     4.94002522 +1  -6.62601481 +1  -0.15555041 +1