SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Sat Mar  7 11:51:43 2020
                                                       No. of days remaining = 355

           Empirical Formula: V18 Br36  =    54 atoms

 MERS=(2,3,3) GNORM=4 UHF
 Vanadium(ii) dibromide (VBr2)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2046.07153 KCAL/MOL =   -8560.76330 KJ/MOL
          H.o.F. per unit cell    =       -113.67064 KCAL, for  18 unit cells
          TOTAL ENERGY            =     -10348.21693 EV
          ELECTRONIC ENERGY       =  -42488153.88124 EV
          CORE-CORE REPULSION     =   42477805.66430 EV

          VOLUME OF UNIT CELL     =         66.796 CUBIC ANGSTROMS

          DENSITY                 =          5.239 GRAMS/CC
                              A   =          6.473 ANGSTROMS
                              B   =          3.451 ANGSTROMS
                              C   =          3.453 ANGSTROMS
                            ALPHA =        120.007 DEGREES
                            BETA  =         89.999 DEGREES
                            GAMMA =         89.954 DEGREES


          VOLUME OF CLUSTER       =       1202.33166 ANGSTROMS**3 =  724.061 CM**3/MOLE

          GRADIENT NORM           =          3.54322 = 0.48217 PER ATOM
          (SZ)                    =          0.000000
          (S**2)                  =          8.548712
          NO. OF ALPHA ELECTRONS  =        171
          NO. OF BETA  ELECTRONS  =        171
          IONIZATION POTENTIAL    =          7.196139 EV
          ALPHA SOMO LUMO (EV)    =         -7.209 -1.554
          BETA  SOMO LUMO (EV)    =         -7.196 -1.559
          MOLECULAR WEIGHT        =       3793.4910
           Pressure required to constrain translation vectors
           Tv(  55)  Pressure:   0.09 GPa
           Tv(  56)  Pressure:  -0.01 GPa
           Tv(  57)  Pressure:  -0.05 GPa
          SCF CALCULATIONS        =          9
          WALL-CLOCK TIME         =  8 MINUTES AND 32.289 SECONDS
          COMPUTATION TIME        = 22 MINUTES AND 14.466 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,3,3) GNORM=4 UHF
 Vanadium(ii) dibromide (VBr2)

  V     0.06269811 +1  -0.18108863 +1   0.08646610 +1
 Br     0.16648654 +1   1.64270392 +1  -1.64055756 +1
 Br    -2.45138733 +1  -0.26367421 +1   0.07010204 +1
  V     3.83961353 +1   5.03390306 +1   0.07888567 +1
 Br     3.94309855 +1   6.86120544 +1  -1.65473778 +1
 Br     1.32766849 +1   4.97116285 +1   0.06915783 +1
  V     0.04010844 +1  -0.16730597 +1   3.54010586 +1
 Br     0.15403822 +1   1.66468459 +1   1.80663270 +1
 Br    -2.46847725 +1  -0.24372664 +1   3.51855992 +1
  V     3.81863590 +1   5.05845203 +1   3.52735021 +1
 Br     3.92341211 +1   6.87540421 +1   1.79844651 +1
 Br     1.29645598 +1   4.98165498 +1   3.52656439 +1
  V     0.02602049 +1  -0.15276006 +1   6.98763843 +1
 Br     0.12332031 +1   1.67088315 +1   5.26588585 +1
 Br    -2.49817337 +1  -0.23831541 +1   6.97687540 +1
  V     3.79837707 +1   5.07478718 +1   6.98738145 +1
 Br     3.89792210 +1   6.89014300 +1   5.24961659 +1
 Br     1.27700266 +1   4.99613897 +1   6.96563049 +1
  V     2.49688551 +1  -1.94361800 +1  -1.61948458 +1
 Br     2.59277338 +1  -0.12134848 +1  -3.34309347 +1
 Br    -0.02884194 +1  -2.03129031 +1  -1.62942749 +1
  V     6.27690525 +1   3.27488165 +1  -1.60832552 +1
 Br     6.37205243 +1   5.09621646 +1  -3.35419565 +1
 Br     3.75746138 +1   3.19452962 +1  -1.63546325 +1
  V     2.47546826 +1  -1.92838821 +1   1.83377053 +1
 Br     2.57486211 +1  -0.10249188 +1   0.10859056 +1
 Br    -0.03896366 +1  -2.00781221 +1   1.81262058 +1
  V     6.25669165 +1   3.28827066 +1   1.81505827 +1
 Br     6.37025377 +1   5.12319788 +1   0.09653955 +1
 Br     3.73733342 +1   3.21105492 +1   1.81207721 +1
  V     2.45408040 +1  -1.91396176 +1   5.28598593 +1
 Br     2.56307635 +1  -0.08194400 +1   3.55168662 +1
 Br    -0.05619580 +1  -1.99183377 +1   5.26081654 +1
  V     6.23386884 +1   3.30916552 +1   5.27994934 +1
 Br     6.33210787 +1   5.12424049 +1   3.54255650 +1
 Br     3.71532459 +1   3.23692308 +1   5.26499084 +1
  V     4.92515667 +1  -3.70429319 +1  -3.32004782 +1
 Br     5.03700064 +1  -1.87419208 +1  -5.05704095 +1
 Br     2.41713018 +1  -3.78515718 +1  -3.34325272 +1
  V     8.69940845 +1   1.51567742 +1  -3.32673348 +1
 Br     8.80089903 +1   3.33927042 +1  -5.06328554 +1
 Br     6.18441220 +1   1.43833278 +1  -3.33229811 +1
  V     4.90957872 +1  -3.68997180 +1   0.12842948 +1
 Br     5.00545746 +1  -1.86717121 +1  -1.59165365 +1
 Br     2.38627156 +1  -3.77650109 +1   0.11896409 +1
  V     8.66896779 +1   1.54289188 +1   0.12371591 +1
 Br     8.79250156 +1   3.36843821 +1  -1.60167651 +1
 Br     6.15758138 +1   1.44571771 +1   0.11346240 +1
  V     4.88965995 +1  -3.67597849 +1   3.58082745 +1
 Br     4.98793680 +1  -1.85041368 +1   1.85876901 +1
 Br     2.37781864 +1  -3.75600139 +1   3.55753868 +1
  V     8.65962384 +1   1.54629869 +1   3.57063823 +1
 Br     8.77092781 +1   3.38494632 +1   1.83539946 +1
 Br     6.14374129 +1   1.46854655 +1   3.55397973 +1
 Tv     7.59678114 +1  10.48262472 +1   0.00642899 +1
 Tv    -0.05865216 +1   0.04639407 +1  10.35326579 +1
 Tv     7.29507118 +1  -5.28343793 +1  -5.11555798 +1