SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.046M)
                                                       Sun Feb 23 19:39:36 2020
                                                       No. of days remaining = 357

           Empirical Formula: Cr24 F48  =    72 atoms

 MERS=(3,2,2) PL GNORM=4 UHF  GNORM=40 PDBOUT PL
 Chromium(ii) difluoride (CrF2) (ICSD 31827)
 H=-185.9 hr=crc


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -5264.15454 KCAL/MOL =  -22025.22259 KJ/MOL
          H.o.F. per unit cell    =       -219.33977 KCAL, for  24 unit cells
          TOTAL ENERGY            =     -28959.57245 EV
          ELECTRONIC ENERGY       = -129984713.18488 EV
          CORE-CORE REPULSION     =  129955753.61243 EV

          VOLUME OF UNIT CELL     =         52.020 CUBIC ANGSTROMS

          DENSITY                 =          5.745 GRAMS/CC
                              A   =          3.335 ANGSTROMS
                              B   =          5.661 ANGSTROMS
                              C   =          2.759 ANGSTROMS
                            ALPHA =         89.195 DEGREES
                            BETA  =         87.067 DEGREES
                            GAMMA =         90.243 DEGREES


          VOLUME OF CLUSTER       =        624.23919 ANGSTROMS**3 =  375.925 CM**3/MOLE

          GRADIENT NORM           =         14.89124 = 1.75495 PER ATOM
          (SZ)                    =          0.000000
          (S**2)                  =         24.732522
          NO. OF ALPHA ELECTRONS  =        240
          NO. OF BETA  ELECTRONS  =        240
          IONIZATION POTENTIAL    =          6.991359 EV
          ALPHA SOMO LUMO (EV)    =         -7.193 -0.582
          BETA  SOMO LUMO (EV)    =         -6.991 -0.944
          MOLECULAR WEIGHT        =       2159.8272
           Pressure required to constrain translation vectors
           Tv(  73)  Pressure:   0.00 GPa
           Tv(  74)  Pressure:  -0.12 GPa
           Tv(  75)  Pressure:  -0.40 GPa
          SCF CALCULATIONS        =         79
          WALL-CLOCK TIME         =  1 HOUR 35 MINUTES AND  3.551 SECONDS
          COMPUTATION TIME        =  2 HOURS 27 MINUTES AND 55.473 SECONDS


          FINAL GEOMETRY OBTAINED
*REMARK   3  CR = Isolated element                                  res:    1
*REMARK   3  CR = Isolated element                                  res:    2
 MERS=(3,2,2) PL GNORM=4 UHF  GNORM=40 PDBOUT PL
 Chromium(ii) difluoride (CrF2) (ICSD 31827)
 H=-185.9 hr=crc
 Cr(HETATM    1 CR    CR A   1)   0.23738514 +1   0.29685085 +1  -1.04045078 +1
 Cr(HETATM    2 CR    CR B   2)   3.69253175 +1  -0.05045518 +1  -0.14579884 +1
  F(HETATM    3  F1  UNK C   3)   1.86022413 +1   1.07196431 +1  -0.28962764 +1
  F(HETATM    4  F2  UNK C   3)   0.65618136 +1  -1.37828388 +1  -2.16307924 +1
  F(HETATM    5  F3  UNK C   3)  -1.39741989 +1  -0.47639071 +1  -1.81685577 +1
  F(HETATM    6  F4  UNK C   3)  -0.19953805 +1   1.96634406 +1   0.12808757 +1
 Cr(HETATM    7 CR1  UNK C   3)   1.61706323 +1  -2.74129767 +1  -1.09180220 +1
 Cr(HETATM    8 CR2  UNK C   3)   5.11081555 +1  -3.07738987 +1  -0.20597661 +1
  F(HETATM    9  F5  UNK C   3)   3.35851982 +1  -1.99065174 +1  -0.39869661 +1
  F(HETATM   10  F6  UNK C   3)   2.06197124 +1  -4.43044314 +1  -2.24226575 +1
  F(HETATM   11  F7  UNK C   3)  -0.11770376 +1  -3.50047467 +1  -1.79517451 +1
  F(HETATM   12  F8  UNK C   3)   1.16069388 +1  -1.06760658 +1   0.08115165 +1
 Cr(HETATM   13 CR3  UNK C   3)   2.99759426 +1  -5.78406662 +1  -1.14491430 +1
 Cr(HETATM   14 CR4  UNK C   3)   6.46723851 +1  -6.10194413 +1  -0.26381665 +1
  F(HETATM   15  F9  UNK C   3)   4.68138242 +1  -5.01235592 +1  -0.39823167 +1
  F(HETATM   16  F10 UNK C   3)   3.45740855 +1  -7.45501661 +1  -2.33334298 +1
  F(HETATM   17  F11 UNK C   3)   1.32214213 +1  -6.56996738 +1  -1.85600324 +1
  F(HETATM   18  F12 UNK C   3)   2.58859478 +1  -4.10171398 +1  -0.02521044 +1
 Cr(HETATM   19 CR5  UNK C   3)   4.03897001 +1   1.98552618 +1   2.79261774 +1
 Cr(HETATM   20 CR6  UNK C   3)   7.53404214 +1   1.65303410 +1   3.65659584 +1
  F(HETATM   21  F13 UNK C   3)   5.75127036 +1   2.67410227 +1   3.50625743 +1
  F(HETATM   22  F14 UNK C   3)   4.28962808 +1   0.43629174 +1   1.61481136 +1
  F(HETATM   23  F15 UNK C   3)   2.30000260 +1   1.27358609 +1   2.12504189 +1
  F(HETATM   24  F16 UNK C   3)   3.69261259 +1   3.59862622 +1   3.92426468 +1
 Cr(HETATM   25 CR7  UNK C   3)   5.43678257 +1  -1.05521719 +1   2.72543481 +1
 Cr(HETATM   26 CR8  UNK C   3)   8.94683267 +1  -1.36986596 +1   3.59930636 +1
  F(HETATM   27  F17 UNK C   3)   7.26121220 +1  -0.30954709 +1   3.41623224 +1
  F(HETATM   28  F18 UNK C   3)   5.85803895 +1  -2.63681322 +1   1.59839256 +1
  F(HETATM   29  F19 UNK C   3)   3.61847690 +1  -1.80281011 +1   2.03684979 +1
  F(HETATM   30  F20 UNK C   3)   5.00255091 +1   0.53139374 +1   3.85069802 +1
 Cr(HETATM   31 CR9  UNK C   3)   6.83069519 +1  -4.09637223 +1   2.66389021 +1
 Cr(HETATM   32 CR10 UNK C   3)  10.30007177 +1  -4.42977401 +1   3.55274017 +1
  F(HETATM   33  F21 UNK C   3)   8.63296274 +1  -3.38246067 +1   3.27428265 +1
  F(HETATM   34  F22 UNK C   3)   7.18914813 +1  -5.71120318 +1   1.53972637 +1
  F(HETATM   35  F23 UNK C   3)   5.11454174 +1  -4.79383230 +1   1.95339299 +1
  F(HETATM   36  F24 UNK C   3)   6.65838468 +1  -2.54668630 +1   3.80608204 +1
 Cr(HETATM   37 CR11 UNK C   3)   2.00691876 +1   0.97760457 +1  -3.04751460 +1
 Cr(HETATM   38 CR12 UNK C   3)   5.45641917 +1   0.63208295 +1  -2.15143475 +1
  F(HETATM   39  F25 UNK C   3)   3.74897034 +1   1.70542104 +1  -2.35762070 +1
  F(HETATM   40  F26 UNK C   3)   2.37684560 +1  -0.62507685 +1  -4.18817296 +1
  F(HETATM   41  F27 UNK C   3)   0.26757497 +1   0.22199304 +1  -3.72841367 +1
  F(HETATM   42  F28 UNK C   3)   1.61621163 +1   2.58960921 +1  -1.89835704 +1
 Cr(HETATM   43 CR13 UNK C   3)   3.38317352 +1  -2.05835805 +1  -3.10257977 +1
 Cr(HETATM   44 CR14 UNK C   3)   6.86308089 +1  -2.39155130 +1  -2.21751884 +1
  F(HETATM   45  F29 UNK C   3)   5.01169279 +1  -1.36651188 +1  -2.32021558 +1
  F(HETATM   46  F30 UNK C   3)   3.77247482 +1  -3.66557761 +1  -4.27222426 +1
  F(HETATM   47  F31 UNK C   3)   1.74496261 +1  -2.74932061 +1  -3.86494891 +1
  F(HETATM   48  F32 UNK C   3)   2.97716579 +1  -0.44281448 +1  -1.92407109 +1
 Cr(HETATM   49 CR15 UNK C   3)   4.75951802 +1  -5.09852577 +1  -3.15167980 +1
 Cr(HETATM   50 CR16 UNK C   3)   8.23861848 +1  -5.41895359 +1  -2.26836428 +1
  F(HETATM   51  F33 UNK C   3)   6.44442569 +1  -4.34176756 +1  -2.42959759 +1
  F(HETATM   52  F34 UNK C   3)   5.14390839 +1  -6.72445366 +1  -4.27936579 +1
  F(HETATM   53  F35 UNK C   3)   3.04990030 +1  -5.80577996 +1  -3.87858415 +1
  F(HETATM   54  F36 UNK C   3)   4.39667133 +1  -3.48480040 +1  -2.02748461 +1
 Cr(HETATM   55 CR17 UNK C   3)   5.80759004 +1   2.65849457 +1   0.78286234 +1
 Cr(HETATM   56 CR18 UNK C   3)   9.28839502 +1   2.33726706 +1   1.64838116 +1
  F(HETATM   57  F37 UNK C   3)   7.51132029 +1   3.41717260 +1   1.49464686 +1
  F(HETATM   58  F38 UNK C   3)   6.11526846 +1   0.95199093 +1  -0.24485285 +1
  F(HETATM   59  F39 UNK C   3)   4.09219904 +1   1.91065648 +1   0.08065362 +1
  F(HETATM   60  F40 UNK C   3)   5.44899278 +1   4.31060122 +1   1.87823237 +1
 Cr(HETATM   61 CR19 UNK C   3)   7.20414899 +1  -0.36950608 +1   0.71726479 +1
 Cr(HETATM   62 CR20 UNK C   3)  10.70536019 +1  -0.68983013 +1   1.59213528 +1
  F(HETATM   63  F41 UNK C   3)   8.78959789 +1   0.41349171 +1   1.47690676 +1
  F(HETATM   64  F42 UNK C   3)   7.60094122 +1  -1.95285182 +1  -0.38763665 +1
  F(HETATM   65  F43 UNK C   3)   5.63585760 +1  -1.15319647 +1  -0.04584809 +1
  F(HETATM   66  F44 UNK C   3)   6.79675435 +1   1.20982382 +1   1.82840746 +1
 Cr(HETATM   67 CR21 UNK C   3)   8.59250553 +1  -3.39908381 +1   0.65476233 +1
 Cr(HETATM   68 CR22 UNK C   3)  12.06806424 +1  -3.74246494 +1   1.55241871 +1
  F(HETATM   69  F45 UNK C   3)  10.26536642 +1  -2.64020981 +1   1.37166465 +1
  F(HETATM   70  F46 UNK C   3)   8.97762678 +1  -5.03992052 +1  -0.47198349 +1
  F(HETATM   71  F47 UNK C   3)   6.91106538 +1  -4.14611963 +1  -0.06952156 +1
  F(HETATM   72  F48 UNK C   3)   8.27044257 +1  -1.68655303 +1   1.69589939 +1
 Tv                               4.13244049 +1  -9.10946790 +1  -0.15381535 +1
 Tv                               7.63119317 +1   3.38544798 +1   7.64821334 +1
 Tv                               3.53447681 +1   1.36107145 +1  -4.01422879 +1