SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 03:16:52 2021
                                                       No. of days remaining = 364

           Empirical Formula: O16 S4 Ca4  =    24 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Anyhdrite (CaSO4) (ReF)
  h=-342.9 hr=crc


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

          HEAT OF FORMATION       =      -1386.99280 KCAL/MOL =   -5803.17787 KJ/MOL
          H.o.F. per unit cell    =       -346.74820 KCAL, for 4 unit cells, unit cell = O4 S1 Ca1
          TOTAL ENERGY            =      -5547.15749 EV
          ELECTRONIC ENERGY       =  -17501349.11111 EV
          CORE-CORE REPULSION     =   17495801.95362 EV

          VOLUME OF UNIT CELL     =        262.514 CUBIC ANGSTROMS

          DENSITY                 =          3.445 GRAMS/CC
                              A   =          6.526 ANGSTROMS
                              B   =          6.173 ANGSTROMS
                              C   =          6.533 ANGSTROMS
                            ALPHA =         87.921 DEGREES
                            BETA  =         86.614 DEGREES
                            GAMMA =         89.187 DEGREES


          GRADIENT NORM           =         10.02757 = 2.04687 PER ATOM
          NO. OF FILLED LEVELS    =         64
          IONIZATION POTENTIAL    =          6.457156 EV
          HOMO LUMO ENERGIES (EV) =         -6.457  0.209
          MOLECULAR WEIGHT        =        544.5504
           Pressure required to constrain translation vectors
           Tv(  25)  Pressure:  -0.34 GPa
           Tv(  26)  Pressure:  -0.14 GPa
           Tv(  27)  Pressure:   0.64 GPa
          SCF CALCULATIONS        =         28
          WALL-CLOCK TIME         =  4 MINUTES AND 49.020 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND 47.124 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Anyhdrite (CaSO4) (ReF)
  h=-342.9 hr=crc
  S     0.07647469 +1   0.13623191 +1   0.00701111 +1
  O     3.30383469 +1   1.37924602 +1   1.48989824 +1
  O     2.16825445 +1  -0.29641483 +1   2.91744936 +1
 Ca     3.33631614 +1  -0.55970048 +1  -1.33315013 +1
  O     3.32978437 +1  -0.99664691 +1   0.84225479 +1
  O     4.55175336 +1  -0.30483085 +1   2.84022028 +1
  S     3.33620133 +1  -0.00577518 +1   2.00471197 +1
  O     3.42277259 +1  -2.54402778 +1  -2.31942038 +1
  O     3.50094951 +1  -4.91392131 +1  -1.72056903 +1
  O    -1.09727827 +1  -0.20579496 +1  -0.87551297 +1
  O     1.28277760 +1  -0.16992904 +1  -0.84497102 +1
 Ca     3.44518203 +1  -3.01834304 +1   1.69053621 +1
 Ca     0.06753661 +1  -0.42580713 +1  -2.84234965 +1
  S     3.44105149 +1  -3.55029980 +1  -1.16049793 +1
  O     2.22981506 +1  -3.25771740 +1  -0.31178981 +1
  O     4.61138302 +1  -3.20978128 +1  -0.27282233 +1
  O    -1.02829736 +1  -3.16415760 +1   2.17699014 +1
  O     1.35568604 +1  -3.16878714 +1   2.10596635 +1
 Ca     0.17980557 +1  -2.85132308 +1   0.17886594 +1
  O     0.02354101 +1   1.50229913 +1   0.55837748 +1
  O     0.09529183 +1  -0.86800865 +1   1.16786671 +1
  O     0.18631589 +1  -2.48999615 +1   4.18018377 +1
  O     0.22013567 +1  -4.86194988 +1   3.51072255 +1
  S     0.18518444 +1  -3.47388231 +1   3.01108894 +1
 Tv    -6.51757970 +1   0.30643986 +1   0.10508182 +1
 Tv     0.00975261 +1  -0.04370125 +1   6.17317042 +1
 Tv    -0.07485838 +1   6.52602978 +1   0.28336105 +1