SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:19:17 2021
No. of days remaining = 364
Empirical Formula: Zn32 I64 = 96 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinc iodide (ZnI2)
h=-49.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1425.86261 KCAL/MOL = -5965.80914 KJ/MOL
H.o.F. per unit cell = -44.55821 KCAL, for 32 unit cells, unit cell = Zn1 I2
TOTAL ENERGY = -15294.90734 EV
ELECTRONIC ENERGY = -33167975.64107 EV
CORE-CORE REPULSION = 33152680.73373 EV
VOLUME OF UNIT CELL = 3644.060 CUBIC ANGSTROMS
DENSITY = 4.654 GRAMS/CC
A = 21.829 ANGSTROMS
B = 12.920 ANGSTROMS
C = 12.921 ANGSTROMS
ALPHA = 89.819 DEGREES
BETA = 89.956 DEGREES
GAMMA = 90.112 DEGREES
GRADIENT NORM = 4.82316 = 0.49226 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 9.046734 EV
HOMO LUMO ENERGIES (EV) = -9.047 -0.866
MOLECULAR WEIGHT = 10214.0480
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.01 GPa
Tv( 98) Pressure: -0.01 GPa
Tv( 99) Pressure: 0.01 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 10 MINUTES AND 27.965 SECONDS
COMPUTATION TIME = 10 MINUTES AND 13.231 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinc iodide (ZnI2)
h=-49.7 hr=crc
Zn 0.54378913 +1 -0.90495690 +1 0.54818861 +1
I -5.57830057 +1 6.22005099 +1 2.94434410 +1
I -9.30598655 +1 -1.30483462 +1 2.34900076 +1
I -10.75140640 +1 -0.71484107 +1 -4.05359691 +1
I -4.51342536 +1 0.83315067 +1 -4.25787340 +1
I -15.52637499 +1 -2.92053709 +1 2.58121920 +1
I -11.81152640 +1 4.66475901 +1 3.27579732 +1
I 1.27552960 +1 1.35438136 +1 1.81283441 +1
I -17.57435173 +1 4.10072264 +1 -2.82496806 +1
I -15.08676372 +1 -1.85892078 +1 -3.82852315 +1
I -0.79942157 +1 8.42938814 +1 -3.68569364 +1
I -1.22412002 +1 7.32963757 +1 2.75466047 +1
I -16.12577968 +1 3.55441858 +1 3.41472339 +1
I -7.03151543 +1 6.81379078 +1 -3.35993895 +1
I -0.16999121 +1 1.91261166 +1 -4.54051541 +1
I -11.34423434 +1 5.73371904 +1 -3.17488493 +1
I -9.30291096 +1 -3.78840391 +1 -1.20579238 +1
I 1.42952924 +1 -1.78693428 +1 -1.83628970 +1
I -3.93784115 +1 -2.82456574 +1 -1.16888984 +1
I -14.56040372 +1 -5.43595296 +1 -1.39494330 +1
I -0.17908693 +1 4.43844185 +1 -0.98142713 +1
I 0.75577621 +1 -0.31036696 +1 -8.14858716 +1
I -15.01727763 +1 -4.66330010 +1 -7.76028899 +1
I -16.04739209 +1 0.66071059 +1 0.17502019 +1
I -0.81081965 +1 5.88635264 +1 -7.26223162 +1
I -11.21798115 +1 2.56854001 +1 -6.84770328 +1
I -16.55918402 +1 1.50595133 +1 -6.22111948 +1
I -6.04569576 +1 4.26907092 +1 -7.36410802 +1
I -9.66879602 +1 -3.63310329 +1 -7.71198825 +1
I -10.89735608 +1 2.41336896 +1 -0.35451751 +1
I -5.53294344 +1 3.45817760 +1 -1.00719675 +1
I -4.41715490 +1 -2.02052920 +1 -7.58973648 +1
I -7.60567098 +1 -0.02466237 +1 -1.12459329 +1
I -4.12006902 +1 8.29285740 +1 -6.47004415 +1
I -3.50409355 +1 6.94293961 +1 -0.60946823 +1
I -7.84723332 +1 0.11965085 +1 -7.18267281 +1
I -6.17404315 +1 -4.05844942 +1 2.09249463 +1
I -12.18191751 +1 -4.59094065 +1 -4.67438146 +1
I -13.81561699 +1 1.97958680 +1 -3.14844612 +1
I -7.88967228 +1 2.61676843 +1 2.37895153 +1
I -1.86267386 +1 0.65595680 +1 -1.04712318 +1
I 3.12326829 +1 2.05292826 +1 -1.73985643 +1
I 2.53487619 +1 3.40786382 +1 -7.62826714 +1
I -2.60228612 +1 2.13013147 +1 -7.79953062 +1
I -11.82537917 +1 -4.96372881 +1 1.74252175 +1
I 2.72001023 +1 5.23199064 +1 2.48572842 +1
I 4.36326120 +1 -1.33020011 +1 0.93382529 +1
I -13.21307571 +1 0.72634610 +1 3.18842069 +1
I 0.97112397 +1 9.64695455 +1 -7.13786548 +1
I -12.61762849 +1 -1.38001202 +1 -0.50716936 +1
I -13.05098019 +1 -1.13005636 +1 -7.39356437 +1
I 1.62654884 +1 8.17071324 +1 -0.41207041 +1
I 2.31362167 +1 5.62171685 +1 -3.97640330 +1
I -2.68453479 +1 3.48345806 +1 2.07837987 +1
I -1.18507891 +1 -2.40390697 +1 1.88806503 +1
I 3.73554836 +1 -0.06296250 +1 -5.41363982 +1
I -14.54399043 +1 5.02045105 +1 -6.04919502 +1
I -9.47982381 +1 6.38211888 +1 -6.74128755 +1
I -9.10992061 +1 6.10496671 +1 0.20797418 +1
I -14.19402391 +1 4.88914562 +1 -0.00940610 +1
I -3.28926132 +1 4.71696334 +1 -4.26432256 +1
I -6.77537838 +1 -2.83464971 +1 -4.24831808 +1
I -8.28697981 +1 3.01887806 +1 -4.07000925 +1
I -1.59402027 +1 -2.00180118 +1 -4.55145545 +1
Zn -3.70747409 +1 -5.71305553 +1 3.50791083 +1
Zn -4.15843820 +1 1.40261063 +1 0.05555972 +1
Zn -3.39229679 +1 -1.20261034 +1 4.01999108 +1
Zn -6.68003197 +1 5.16531377 +1 0.72401758 +1
Zn -10.02535341 +1 1.51833657 +1 -2.74073373 +1
Zn -11.07579813 +1 0.57684319 +1 1.61072334 +1
Zn -9.90740771 +1 -3.79769698 +1 3.16490989 +1
Zn -9.11558496 +1 -2.36147113 +1 -5.40694151 +1
Zn -5.76878095 +1 6.36074927 +1 -5.68699105 +1
Zn 4.25461815 +1 7.40323919 +1 4.44542778 +1
Zn 6.49810688 +1 -2.46725192 +1 -1.29955404 +1
Zn -2.83346721 +1 -4.56231947 +1 -2.89896999 +1
Zn -12.09670107 +1 3.51212034 +1 -4.48582047 +1
Zn 1.61934842 +1 0.03509565 +1 -3.80649022 +1
Zn 0.38429556 +1 4.41203206 +1 -5.35035328 +1
Zn -9.83234157 +1 -5.04874324 +1 -3.52413048 +1
Zn 4.75011033 +1 4.00054448 +1 -2.52176907 +1
Zn -13.73118331 +1 -6.75273386 +1 -6.64315948 +1
Zn -15.92101967 +1 3.10120113 +1 -0.94178838 +1
Zn 4.96569960 +1 2.49749877 +1 -7.07059400 +1
Zn 2.66243680 +1 -2.86325296 +1 2.27878431 +1
Zn 0.51970843 +1 -2.09432363 +1 -6.15075154 +1
Zn -1.35822427 +1 5.92734979 +1 -2.89504212 +1
Zn 0.36568174 +1 5.68060457 +1 1.34236785 +1
Zn -14.24594893 +1 -3.33109360 +1 0.25187755 +1
Zn -5.30100344 +1 -0.75329660 +1 -2.22011659 +1
Zn -6.05857025 +1 1.83388937 +1 -6.21158423 +1
Zn -14.48997532 +1 -1.83534010 +1 4.80736512 +1
Zn -10.03507211 +1 2.75747947 +1 3.93641259 +1
Zn -8.12015835 +1 -5.24453181 +1 0.73327863 +1
Zn -0.33811506 +1 2.97447812 +1 3.22162337 +1
I -4.94963446 +1 -0.18613296 +1 2.08572350 +1
Tv 21.12189334 +1 5.41644601 +1 -1.01086674 +1
Tv 0.99770508 +1 -1.60741539 +1 12.78046783 +1
Tv 3.11006328 +1 -12.41687631 +1 -1.76314675 +1