SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 05:21:53 2021
                                                       No. of days remaining = 364

           Empirical Formula: O24 W8  =    32 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Tungsten(vi) trioxide (WO3)
 h=-201.4 hr=crc


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

          HEAT OF FORMATION       =      -1578.59203 KCAL/MOL =   -6604.82907 KJ/MOL
          H.o.F. per unit cell    =       -197.32400 KCAL, for 8 unit cells, unit cell = O3 W1
          TOTAL ENERGY            =      -8641.52623 EV
          ELECTRONIC ENERGY       =  -21702290.08275 EV
          CORE-CORE REPULSION     =   21693648.55652 EV

          VOLUME OF UNIT CELL     =        469.840 CUBIC ANGSTROMS

          DENSITY                 =          6.555 GRAMS/CC
                              A   =          8.021 ANGSTROMS
                              B   =          7.745 ANGSTROMS
                              C   =          7.564 ANGSTROMS
                            ALPHA =         89.533 DEGREES
                            BETA  =         89.945 DEGREES
                            GAMMA =         90.042 DEGREES


          GRADIENT NORM           =          3.67269 = 0.64925 PER ATOM
          NO. OF FILLED LEVELS    =         96
          IONIZATION POTENTIAL    =         11.998948 EV
          HOMO LUMO ENERGIES (EV) =        -11.999 -1.187
          MOLECULAR WEIGHT        =       1854.7856
           Pressure required to constrain translation vectors
           Tv(  33)  Pressure:   0.19 GPa
           Tv(  34)  Pressure:   0.07 GPa
           Tv(  35)  Pressure:   0.10 GPa
          SCF CALCULATIONS        =         15
          WALL-CLOCK TIME         =  3 MINUTES AND 42.475 SECONDS
          COMPUTATION TIME        =  3 MINUTES AND 38.445 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Tungsten(vi) trioxide (WO3)
 h=-201.4 hr=crc
  W    -0.09713724 +1   0.01417538 +1   0.06222205 +1
  W     5.46303916 +1   1.54774331 +1  -1.33873475 +1
  W     0.49271498 +1  -2.66209357 +1  -2.63677287 +1
  W    -1.30668404 +1  -5.27370632 +1  -0.32413118 +1
  W     1.70330407 +1   2.62897141 +1  -2.24963969 +1
  W    -3.39450293 +1  -1.87977026 +1  -3.26543683 +1
  W     2.44875755 +1  -6.36258461 +1   0.58881636 +1
  O    -3.61426105 +1  -0.31737397 +1  -2.13738821 +1
  O     5.22736784 +1   3.10843104 +1  -0.21124518 +1
  O     0.09889065 +1  -1.53831820 +1  -1.08089954 +1
  O     1.31747518 +1   3.74270223 +1  -0.68583186 +1
  O     5.22065397 +1   0.59595707 +1  -3.03437850 +1
  O    -3.54682076 +1   2.19745998 +1   0.69141173 +1
  O     1.22840760 +1   1.22211042 +1  -3.49998627 +1
  O     0.11333813 +1   0.95354732 +1   1.76658660 +1
  O    -3.06460511 +1   2.14870453 +1  -1.83744569 +1
  O    -4.15556779 +1  -0.63525936 +1   0.61763690 +1
  O    -0.36816188 +1  -4.03070249 +1  -1.34240900 +1
  O     0.71523419 +1  -1.25086210 +1  -3.82423920 +1
  O     0.82743492 +1   1.26373741 +1  -0.96017157 +1
  O    -0.41286389 +1  -1.51047558 +1   1.43526692 +1
  O    -4.27237572 +1  -3.14055817 +1  -2.21987991 +1
  O    -3.01872183 +1  -0.37753571 +1  -4.64154983 +1
  O    -1.83177361 +1   0.40325287 +1  -0.26727957 +1
  O     3.41365316 +1   2.16291928 +1  -1.88474395 +1
  O    -1.65554162 +1  -2.26586707 +1  -2.93754488 +1
  O     0.73489246 +1  -5.91022893 +1   0.23914700 +1
  O    -0.44242663 +1   3.04777247 +1  -2.54869014 +1
  O     1.95169101 +1  -0.61282334 +1   0.60723076 +1
  O    -3.04070789 +1  -4.89288639 +1  -0.65747922 +1
  O     2.20095085 +1  -3.13364034 +1  -2.26393127 +1
  W    -3.98665665 +1   0.79048724 +1  -0.56671750 +1
 Tv     7.64784784 +1  -1.86436211 +1   1.53895233 +1
 Tv     2.32786564 +1   5.54828614 +1  -4.87667410 +1
 Tv     0.09287097 +1   5.01948366 +1   5.65716320 +1