SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:37:21 2021
No. of days remaining = 364
Empirical Formula: Hf16 I48 = 64 atoms
MERS=(2,2,2) UHF MS=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hafnium(iii) triiodide (HfI3)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1587.63571 KCAL/MOL = -6642.66783 KJ/MOL
H.o.F. per unit cell = -99.22723 KCAL, for 16 unit cells, unit cell = Hf1 I3
TOTAL ENERGY = -12376.49032 EV
ELECTRONIC ENERGY = -28330806.50239 EV
CORE-CORE REPULSION = 28318430.01207 EV
VOLUME OF UNIT CELL = 332.986 CUBIC ANGSTROMS
DENSITY = 5.577 GRAMS/CC
A = 6.520 ANGSTROMS
B = 7.560 ANGSTROMS
C = 7.659 ANGSTROMS
ALPHA = 118.089 DEGREES
BETA = 88.935 DEGREES
GAMMA = 89.817 DEGREES
VOLUME OF CLUSTER = 2663.88863 ANGSTROMS**3 = 1604.230 CM**3/MOLE
GRADIENT NORM = 4.76000 = 0.59500 PER ATOM
(SZ) = 8.000000
(S**2) = 73.457261
NO. OF ALPHA ELECTRONS = 208
NO. OF BETA ELECTRONS = 192
IONIZATION POTENTIAL = 8.089478 EV
ALPHA SOMO LUMO (EV) = -8.089 -3.592
BETA SOMO LUMO (EV) = -8.501 -4.736
MOLECULAR WEIGHT = 8947.2560
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.00 GPa
Tv( 66) Pressure: 0.04 GPa
Tv( 67) Pressure: -0.03 GPa
SCF CALCULATIONS = 45
WALL-CLOCK TIME = 1 HOUR 1 MINUTE AND 53.133 SECONDS
COMPUTATION TIME = 1 HOUR 1 MINUTE AND 29.070 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) UHF MS=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hafnium(iii) triiodide (HfI3)
Hf -0.06781113 +1 -0.05322666 +1 0.09447514 +1
I 1.79172409 +1 -5.09905205 +1 0.99138359 +1
I -1.79019913 +1 -2.61609336 +1 4.69328418 +1
I 1.58153905 +1 3.50844894 +1 3.90843257 +1
I -1.73156834 +1 -2.36862536 +1 -0.66858449 +1
I 1.69016159 +1 -0.21949043 +1 2.45349309 +1
I -1.60749559 +1 1.98248557 +1 1.63276012 +1
Hf -3.26758642 +1 0.05051865 +1 0.22428750 +1
Hf 6.46204498 +1 0.34067608 +1 0.10979730 +1
I 7.66842373 +1 -5.24826904 +1 0.41860536 +1
I 4.87411252 +1 -3.93792154 +1 3.79012489 +1
I 7.96496726 +1 1.79502900 +1 4.57134829 +1
I 4.90521439 +1 -2.12960215 +1 -0.49419426 +1
I 8.21985409 +1 -1.57547238 +1 1.44442718 +1
I 4.69171003 +1 2.11593954 +1 1.58914983 +1
Hf 3.16735665 +1 0.13708538 +1 0.01136831 +1
Hf -0.02154745 +1 -3.82786526 +1 -7.09352392 +1
I 1.48066628 +1 -8.79910223 +1 -6.48551534 +1
I -1.75366006 +1 -6.71519882 +1 -2.76975030 +1
I 1.60450500 +1 -0.99336559 +1 -2.18231635 +1
I -1.70393004 +1 -6.15977216 +1 -6.59114589 +1
I 1.60495901 +1 -4.90566040 +1 -4.86310147 +1
I -1.63058583 +1 -2.73504301 +1 -4.80986176 +1
Hf -3.31459650 +1 -3.75840540 +1 -7.10523546 +1
Hf 6.44041873 +1 -3.49814097 +1 -7.05482984 +1
I 8.31868516 +1 -8.62479746 +1 -6.47914274 +1
I 5.31444653 +1 -6.33135224 +1 -2.47880877 +1
I 8.04299307 +1 -0.53077987 +1 -2.30635427 +1
I 5.02721752 +1 -6.01648166 +1 -6.49743508 +1
I 8.25752656 +1 -4.40235469 +1 -4.91505193 +1
I 4.84530011 +1 -2.64942132 +1 -4.74538774 +1
Hf 3.23333444 +1 -3.76329946 +1 -7.05268323 +1
Hf -0.12902851 +1 8.28236467 +1 -0.30694242 +1
I 1.47845492 +1 2.43665825 +1 -0.57453933 +1
I -1.70418145 +1 5.24850368 +1 4.94045538 +1
I 1.60265128 +1 9.05913427 +1 5.04250749 +1
I -1.55716378 +1 5.64967595 +1 -0.36811452 +1
I 1.48814981 +1 6.47638469 +1 1.37967359 +1
I -1.82147286 +1 8.57802450 +1 2.11815252 +1
Hf -3.38271461 +1 7.93117169 +1 -0.24231432 +1
Hf 6.42508254 +1 7.48087604 +1 -0.23470839 +1
I 8.01592853 +1 2.75494083 +1 -0.56696042 +1
I 4.76313710 +1 5.33375218 +1 4.88515963 +1
I 8.08083816 +1 9.57596801 +1 4.71508893 +1
I 4.51150845 +1 5.42996590 +1 -0.69432442 +1
I 8.38454762 +1 6.39357870 +1 1.55516169 +1
I 4.81854758 +1 7.96335194 +1 2.13232525 +1
Hf 3.14304104 +1 8.21332202 +1 -0.31815560 +1
Hf -0.10863144 +1 4.00510131 +1 -7.01547164 +1
I 1.56236317 +1 -1.43288377 +1 -6.25337995 +1
I -1.73869239 +1 1.10735187 +1 -2.10464388 +1
I 1.54810137 +1 6.97302533 +1 -2.39871766 +1
I -1.67640139 +1 1.55898550 +1 -6.27755993 +1
I 1.61799574 +1 3.04400967 +1 -4.72385213 +1
I -1.65334682 +1 4.87422516 +1 -4.58822727 +1
Hf -3.34285453 +1 3.90470396 +1 -6.79539175 +1
Hf 6.38809915 +1 4.44611829 +1 -7.07134158 +1
I 8.02523567 +1 -1.05468637 +1 -6.53768533 +1
I 4.77878701 +1 1.34073754 +1 -2.16260309 +1
I 8.11040741 +1 6.45351276 +1 -2.30311139 +1
I 4.87658637 +1 2.00350211 +1 -6.39655564 +1
I 8.05095635 +1 3.24309438 +1 -4.83437817 +1
I 4.72868057 +1 5.42076877 +1 -4.84559695 +1
Hf 3.10416449 +1 4.30298453 +1 -7.05711122 +1
Tv 13.03181627 +1 0.38621075 +1 -0.23562193 +1
Tv 0.01384859 +1 -7.01113602 +1 -13.39728894 +1
Tv -0.16667520 +1 15.31681536 +1 0.12451543 +1