SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:49:19 2021
No. of days remaining = 364
Empirical Formula: Zn32 Cl64 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinc dichloride (ZnCl2) (ICSD 2459)
h=-99.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3265.57919 KCAL/MOL = -13663.18335 KJ/MOL
H.o.F. per unit cell = -102.04935 KCAL, for 32 unit cells, unit cell = Zn1 Cl2
TOTAL ENERGY = -18100.04122 EV
ELECTRONIC ENERGY = -46832082.32489 EV
CORE-CORE REPULSION = 46813982.28367 EV
VOLUME OF UNIT CELL = 226.326 CUBIC ANGSTROMS
DENSITY = 4.000 GRAMS/CC
A = 5.717 ANGSTROMS
B = 6.848 ANGSTROMS
C = 5.780 ANGSTROMS
ALPHA = 90.047 DEGREES
BETA = 89.858 DEGREES
GAMMA = 89.849 DEGREES
VOLUME OF CLUSTER = 1810.60880 ANGSTROMS**3 = 1090.373 CM**3/MOLE
GRADIENT NORM = 12.26814 = 1.25211 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 9.410299 EV
HOMO LUMO ENERGIES (EV) = -9.410 -3.188
MOLECULAR WEIGHT = 4361.1520
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.04 GPa
Tv( 98) Pressure: 0.14 GPa
Tv( 99) Pressure: 0.14 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 44 MINUTES AND 5.674 SECONDS
COMPUTATION TIME = 43 MINUTES AND 15.574 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinc dichloride (ZnCl2) (ICSD 2459)
h=-99.2 hr=crc
Zn 0.27555255 +1 0.05440357 +1 -0.05906787 +1
Zn -2.47703975 +1 -1.79055351 +1 -0.92067207 +1
Zn -5.53911940 +1 -0.32119555 +1 -0.81708072 +1
Zn -0.38957348 +1 2.35063603 +1 -2.48188404 +1
Cl -0.30733617 +1 -1.61710717 +1 -1.40196822 +1
Cl -1.41119097 +1 0.82532387 +1 1.17675203 +1
Cl -4.21090716 +1 2.38134491 +1 1.00367422 +1
Cl -1.23495187 +1 0.59148091 +1 -3.55369374 +1
Cl -2.84378306 +1 -2.09612934 +1 1.26249189 +1
Cl 1.30799397 +1 1.69415893 +1 -1.17527777 +1
Cl -1.84746615 +1 3.12321461 +1 -0.97175589 +1
Cl -3.41642004 +1 0.21334823 +1 -1.26827673 +1
Zn 2.41115706 +1 4.20362305 +1 3.25954552 +1
Zn -0.35030119 +1 2.37169723 +1 2.37871190 +1
Zn -3.41320454 +1 3.83517762 +1 2.48567767 +1
Zn 1.73712123 +1 6.49244814 +1 0.83159304 +1
Cl 1.81944932 +1 2.54470938 +1 1.90213595 +1
Cl 0.71462467 +1 4.96666018 +1 4.48669558 +1
Cl -2.08367528 +1 6.52508374 +1 4.31719027 +1
Cl 0.88319497 +1 4.74645942 +1 -0.25026781 +1
Cl -0.72475883 +1 2.05911181 +1 4.56261745 +1
Cl 3.44011327 +1 5.84548619 +1 2.13938479 +1
Cl 0.28149711 +1 7.26412033 +1 2.34737449 +1
Cl -1.29166146 +1 4.37960505 +1 2.03770426 +1
Zn 4.84951769 +1 1.61169537 +1 -4.90504767 +1
Zn 2.09765234 +1 -0.23310899 +1 -5.77151059 +1
Zn -0.96107560 +1 1.24258571 +1 -5.66737778 +1
Zn 4.18612016 +1 3.90229474 +1 -7.33311144 +1
Cl 4.26705377 +1 -0.05495325 +1 -6.25686623 +1
Cl 3.16251824 +1 2.38400976 +1 -3.66743652 +1
Cl 0.36343742 +1 3.94519716 +1 -3.84541425 +1
Cl 3.33775886 +1 2.14691311 +1 -8.40360343 +1
Cl 1.73737308 +1 -0.52958816 +1 -3.58484825 +1
Cl 5.88707190 +1 3.24393366 +1 -6.02948274 +1
Cl 2.73404441 +1 4.68113646 +1 -5.81945902 +1
Cl 1.16351933 +1 1.77659668 +1 -6.11497833 +1
Zn 6.98548697 +1 5.75867336 +1 -1.58626763 +1
Zn 4.22354472 +1 3.92864381 +1 -2.46718695 +1
Zn 1.16269817 +1 5.40020987 +1 -2.36309301 +1
Zn 6.31386861 +1 8.04161803 +1 -4.02280038 +1
Cl 6.39529265 +1 4.10353927 +1 -2.94891613 +1
Cl 5.28640478 +1 6.52518519 +1 -0.36114119 +1
Cl 2.49088751 +1 8.08843398 +1 -0.53116347 +1
Cl 5.45842961 +1 6.29622441 +1 -5.10217237 +1
Cl 3.85573111 +1 3.62537919 +1 -0.28067851 +1
Cl 8.01640384 +1 7.39309962 +1 -2.71632069 +1
Cl 4.86816999 +1 8.82401993 +1 -2.50367953 +1
Cl 3.28676905 +1 5.93672155 +1 -2.81038882 +1
Zn 4.00935571 +1 -3.69998437 +1 2.26663942 +1
Zn 1.24773870 +1 -5.53611202 +1 1.39943019 +1
Zn -1.82049116 +1 -4.07421050 +1 1.51637520 +1
Zn 3.35256852 +1 -1.40421184 +1 -0.15019931 +1
Cl 3.42091965 +1 -5.37502408 +1 0.92584427 +1
Cl 2.31809019 +1 -2.92137459 +1 3.49394699 +1
Cl -0.48850902 +1 -1.37163193 +1 3.33279530 +1
Cl 2.50287718 +1 -3.16530441 +1 -1.21543079 +1
Cl 0.89471918 +1 -5.85272376 +1 3.58260280 +1
Cl 5.05582018 +1 -2.06527934 +1 1.14876068 +1
Cl 1.88677461 +1 -0.62359264 +1 1.34754299 +1
Cl 0.30013474 +1 -3.53448055 +1 1.05525789 +1
Zn 6.14238590 +1 0.44813809 +1 5.58558921 +1
Zn 3.37485630 +1 -1.37403523 +1 4.70248887 +1
Zn 0.30640231 +1 0.08607462 +1 4.81552037 +1
Zn 5.47779642 +1 2.73181943 +1 3.16186099 +1
Cl 5.54696621 +1 -1.20916020 +1 4.22814709 +1
Cl 4.44182613 +1 1.21992288 +1 6.80618988 +1
Cl 1.63480799 +1 2.77230048 +1 6.64825327 +1
Cl 4.61860788 +1 0.98335476 +1 2.08484673 +1
Cl 3.01582142 +1 -1.69767243 +1 6.88507002 +1
Cl 7.18384973 +1 2.08390054 +1 4.46449461 +1
Cl 4.01966878 +1 3.52060830 +1 4.66522065 +1
Cl 2.42858313 +1 0.62986350 +1 4.35955489 +1
Zn 8.58531367 +1 -2.14036750 +1 -2.57580947 +1
Zn 5.82439495 +1 -3.97664139 +1 -3.44641749 +1
Zn 2.75780109 +1 -2.50926322 +1 -3.33151538 +1
Zn 7.92315725 +1 0.14392093 +1 -5.00475831 +1
Cl 7.99412228 +1 -3.80796255 +1 -3.92708916 +1
Cl 6.89352475 +1 -1.35988843 +1 -1.35011643 +1
Cl 4.08756265 +1 0.19832384 +1 -1.51327070 +1
Cl 7.07379025 +1 -1.61843751 +1 -6.07017383 +1
Cl 5.47489041 +1 -4.28611526 +1 -1.26020376 +1
Cl 9.63212458 +1 -0.51684093 +1 -3.71097323 +1
Cl 6.46428229 +1 0.93185414 +1 -3.50371049 +1
Cl 4.87975797 +1 -1.97352646 +1 -3.79128515 +1
Zn 10.72098404 +1 2.00525467 +1 0.74150464 +1
Zn 7.95185389 +1 0.18392298 +1 -0.14276358 +1
Zn 4.88500478 +1 1.65009003 +1 -0.02697632 +1
Zn 10.04884741 +1 4.27844509 +1 -1.69314373 +1
Cl 10.12188436 +1 0.34768007 +1 -0.62201282 +1
Cl 9.01904913 +1 2.78041492 +1 1.95794108 +1
Cl 6.21473342 +1 4.33577774 +1 1.80127668 +1
Cl 9.19682774 +1 2.53030967 +1 -2.77303054 +1
Cl 7.59700226 +1 -0.12852142 +1 2.04261224 +1
Cl 11.75875649 +1 3.63246595 +1 -0.39315452 +1
Cl 8.59691430 +1 5.07286621 +1 -0.18568957 +1
Cl 7.00819631 +1 2.18877557 +1 -0.48613033 +1
Tv 4.25537114 +1 8.28595175 +1 6.63247972 +1
Tv 9.15218490 +1 3.11552091 +1 -9.70182457 +1
Tv 7.46351448 +1 -7.50967719 +1 4.64254843 +1