SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Wed Feb 24 11:04:46 2021
                                                       No. of days remaining = 363

           Empirical Formula: Nb16 I48  =    64 atoms

 MERS=(2,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Niobium(iii) triiodide (NbI3) (ICSD 109145)



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

          HEAT OF FORMATION       =       -343.42359 KCAL/MOL =   -1436.88430 KJ/MOL
          H.o.F. per unit cell    =        -21.46397 KCAL, for 16 unit cells, unit cell = Nb1 I3
          TOTAL ENERGY            =     -12941.66426 EV
          ELECTRONIC ENERGY       =  -18701337.59685 EV
          CORE-CORE REPULSION     =   18688395.93259 EV

          VOLUME OF UNIT CELL     =        374.151 CUBIC ANGSTROMS

          DENSITY                 =          4.204 GRAMS/CC
                              A   =          6.934 ANGSTROMS
                              B   =          7.990 ANGSTROMS
                              C   =          7.932 ANGSTROMS
                            ALPHA =        119.688 DEGREES
                            BETA  =         96.035 DEGREES
                            GAMMA =         78.510 DEGREES


          VOLUME OF CLUSTER       =       2993.20730 ANGSTROMS**3 = 1802.550 CM**3/MOLE

          GRADIENT NORM           =          7.17879 = 0.89735 PER ATOM
          NO. OF FILLED LEVELS    =        208
          IONIZATION POTENTIAL    =          6.768660 EV
          HOMO LUMO ENERGIES (EV) =         -6.769 -2.258
          MOLECULAR WEIGHT        =       7577.9184
           Pressure required to constrain translation vectors
           Tv(  65)  Pressure:  -0.04 GPa
           Tv(  66)  Pressure:  -0.03 GPa
           Tv(  67)  Pressure:  -0.09 GPa
          SCF CALCULATIONS        =         35
          WALL-CLOCK TIME         = 35 MINUTES AND 33.918 SECONDS
          COMPUTATION TIME        = 35 MINUTES AND 23.850 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Niobium(iii) triiodide (NbI3) (ICSD 109145)

 Nb     0.91288076 +1  -0.18654041 +1  -0.56481746 +1
 Nb    -1.94410342 +1  -0.25108238 +1  -0.33798562 +1
  I     0.65330363 +1   2.47941907 +1  -0.80471870 +1
  I    -2.55802816 +1   0.88186812 +1   1.97846045 +1
  I     0.78844494 +1  -1.57007807 +1   1.72887810 +1
  I    -2.57477477 +1  -2.81724829 +1  -0.19824283 +1
  I     0.73465151 +1  -1.40197136 +1  -2.96690204 +1
  I    -2.80845862 +1   1.05367113 +1  -2.49236736 +1
 Nb     7.05389202 +1  -0.27876255 +1  -0.38896682 +1
 Nb     4.20299940 +1  -0.21832337 +1  -0.56381941 +1
  I     7.62194147 +1   2.31334202 +1  -0.31320615 +1
  I     4.35124749 +1   1.16976845 +1   1.71551583 +1
  I     7.65640400 +1  -1.64396061 +1   1.85311532 +1
  I     4.34049300 +1  -2.88914396 +1  -0.73472493 +1
  I     7.58922999 +1  -1.50642848 +1  -2.66698244 +1
  I     4.17888011 +1   1.16053793 +1  -2.89151233 +1
 Nb     0.96763173 +1  -4.00374016 +1   6.13395551 +1
 Nb    -1.83136535 +1  -4.10702782 +1   6.42406727 +1
  I     0.70125927 +1  -1.33267897 +1   5.93417708 +1
  I    -2.35029441 +1  -2.92981997 +1   8.75581045 +1
  I     0.96494764 +1  -5.31986990 +1   8.46663104 +1
  I    -2.40873212 +1  -6.69652944 +1   6.63611748 +1
  I     0.72363844 +1  -5.24306729 +1   3.74598333 +1
  I    -2.72045540 +1  -2.85498745 +1   4.24149331 +1
 Nb     7.04767631 +1  -4.21881452 +1   6.46244400 +1
 Nb     4.24650817 +1  -4.33838927 +1   6.71388387 +1
  I     7.63252297 +1  -1.61965021 +1   6.33179846 +1
  I     4.54842452 +1  -3.12209355 +1   9.09042237 +1
  I     7.87916009 +1  -5.50725473 +1   8.64262313 +1
  I     4.40833011 +1  -7.03867267 +1   6.80820790 +1
  I     7.55227332 +1  -5.35868842 +1   4.11094705 +1
  I     4.25641517 +1  -2.99346897 +1   4.40040983 +1
 Nb     0.82412969 +1   7.64163986 +1  -0.37803688 +1
 Nb    -1.99378246 +1   7.62415983 +1  -0.25012788 +1
  I     0.60065525 +1  10.30532576 +1  -0.62483869 +1
  I    -2.64643485 +1   8.80875919 +1   2.03524783 +1
  I     0.67284807 +1   6.23328686 +1   1.89667943 +1
  I    -2.65545036 +1   5.06186512 +1  -0.09255361 +1
  I     0.72517111 +1   6.39614407 +1  -2.77733003 +1
  I    -2.81654660 +1   8.94535066 +1  -2.41472470 +1
 Nb     6.98768054 +1   7.64242599 +1  -0.35463634 +1
 Nb     4.17827773 +1   7.66715464 +1  -0.47790602 +1
  I     7.57132262 +1  10.23888249 +1  -0.27280681 +1
  I     4.33959024 +1   9.05192860 +1   1.79799507 +1
  I     7.59985986 +1   6.29328652 +1   1.89581942 +1
  I     4.28006064 +1   4.98838518 +1  -0.61143415 +1
  I     7.53986837 +1   6.39182842 +1  -2.61560010 +1
  I     4.17070854 +1   8.95925373 +1  -2.85726524 +1
 Nb     0.70815299 +1   3.75444869 +1   6.56682042 +1
 Nb    -2.09566690 +1   3.84561258 +1   6.56307089 +1
  I     0.60993495 +1   6.40312225 +1   6.76399670 +1
  I    -2.54512206 +1   5.05994070 +1   8.89676603 +1
  I     0.88941785 +1   2.19631835 +1   8.77503695 +1
  I    -2.55519805 +1   1.25062045 +1   6.41414258 +1
  I     0.67484859 +1   2.48409927 +1   4.20231136 +1
  I    -2.72891749 +1   5.30829065 +1   4.38080448 +1
 Nb     6.90144958 +1   3.76495689 +1   6.49902122 +1
 Nb     4.03992086 +1   3.63522930 +1   6.61642399 +1
  I     7.55338255 +1   6.33289471 +1   6.42604648 +1
  I     4.37159376 +1   4.69563383 +1   9.06425770 +1
  I     7.77601261 +1   2.45368328 +1   8.64538944 +1
  I     4.28763283 +1   0.94120507 +1   6.66759930 +1
  I     7.55081947 +1   2.63375069 +1   4.19781991 +1
  I     4.23230938 +1   5.01278866 +1   4.32014890 +1
 Tv    13.64941901 +1  -1.35701418 +1   2.04961599 +1
 Tv     0.36240833 +1  -8.01718202 +1  13.81906941 +1
 Tv    -0.13562851 +1  15.86325857 +1   0.12063188 +1