SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:43:52 2021
No. of days remaining = 364
Empirical Formula: O64 Zn16 S16 = 96 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinkosite (ZnSO4)
h=-234.9 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3074.42796 KCAL/MOL = -12863.40661 KJ/MOL
H.o.F. per unit cell = -192.15175 KCAL, for 16 unit cells, unit cell = O4 Zn1 S1
TOTAL ENERGY = -22200.03178 EV
ELECTRONIC ENERGY = -69886768.51055 EV
CORE-CORE REPULSION = 69864568.47878 EV
VOLUME OF UNIT CELL = 316.446 CUBIC ANGSTROMS
DENSITY = 3.389 GRAMS/CC
A = 4.822 ANGSTROMS
B = 6.955 ANGSTROMS
C = 9.435 ANGSTROMS
ALPHA = 90.096 DEGREES
BETA = 89.960 DEGREES
GAMMA = 90.013 DEGREES
VOLUME OF CLUSTER = 1265.78250 ANGSTROMS**3 = 762.272 CM**3/MOLE
GRADIENT NORM = 4.33853 = 0.44280 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 7.760165 EV
HOMO LUMO ENERGIES (EV) = -7.760 -0.482
MOLECULAR WEIGHT = 2583.0016
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.03 GPa
Tv( 98) Pressure: 0.02 GPa
Tv( 99) Pressure: -0.02 GPa
SCF CALCULATIONS = 44
WALL-CLOCK TIME = 27 MINUTES AND 10.715 SECONDS
COMPUTATION TIME = 26 MINUTES AND 41.785 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinkosite (ZnSO4)
h=-234.9 hr=crc05
Zn 0.05814006 +1 -0.86515411 +1 0.42078194 +1
S 1.47404332 +1 1.65004752 +1 2.02727409 +1
O 0.99460098 +1 1.72410678 +1 3.44981484 +1
O 2.97748876 +1 1.71546665 +1 1.95622969 +1
O 1.05224481 +1 0.33032484 +1 1.44332811 +1
Zn -0.42508626 +1 -4.35278451 +1 -0.24059940 +1
O 0.90978777 +1 2.80686218 +1 1.23937204 +1
Zn -5.22252294 +1 -4.17713441 +1 2.74467731 +1
Zn -4.73296221 +1 -0.72239714 +1 1.98034029 +1
O -1.20824693 +1 -1.76160787 +1 -3.30180916 +1
O 1.49846604 +1 -1.74665702 +1 -0.48072855 +1
O -1.71940012 +1 1.80300375 +1 0.62513581 +1
O -1.34498125 +1 -3.09430018 +1 -1.25850393 +1
O -1.08083721 +1 -0.62378957 +1 -1.12062477 +1
S -1.69792691 +1 -1.77232788 +1 -1.88061657 +1
O -3.19576121 +1 -1.63110520 +1 -1.82585583 +1
S 2.99411236 +1 -1.83377092 +1 -0.31703971 +1
O 3.38685291 +1 -1.75555094 +1 1.12977657 +1
O 3.40775241 +1 -3.17254223 +1 -0.85573385 +1
O 3.63592500 +1 -0.70049142 +1 -1.08156478 +1
O -3.59962199 +1 1.86115596 +1 -0.99712177 +1
O -3.70077714 +1 0.48235293 +1 1.01387091 +1
O -3.80560153 +1 2.96616359 +1 1.19477093 +1
S -3.21690952 +1 1.78900221 +1 0.45385104 +1
Zn -0.11212254 +1 0.88110081 +1 -5.11722569 +1
S 1.60681665 +1 1.78055672 +1 -2.78089651 +1
O 1.10708232 +1 1.72969885 +1 -1.36289313 +1
O 3.10703583 +1 1.63948079 +1 -2.83158289 +1
O 1.00779387 +1 0.64083202 +1 -3.56662682 +1
Zn 0.14234774 +1 -2.60447661 +1 -4.36599884 +1
O 1.23966715 +1 3.11415368 +1 -3.37483911 +1
Zn -5.06805365 +1 -4.25348370 +1 -2.06740476 +1
Zn -4.56951986 +1 -0.75056252 +1 -2.83719754 +1
O -1.03164843 +1 -1.73064460 +1 -8.13595236 +1
O 1.63084166 +1 -1.77069424 +1 -5.25866772 +1
O -1.55960822 +1 1.78940703 +1 -4.22558060 +1
O -0.98660652 +1 -2.78452706 +1 -5.91594061 +1
O -1.11273189 +1 -0.30505752 +1 -6.14807243 +1
S -1.53266992 +1 -1.63181376 +1 -6.72103376 +1
O -3.03813175 +1 -1.70812104 +1 -6.67389004 +1
S 3.12841635 +1 -1.88604713 +1 -5.11765049 +1
O 3.54166188 +1 -1.77076129 +1 -3.67955384 +1
O 3.54107767 +1 -3.23463079 +1 -5.63395705 +1
O 3.75590012 +1 -0.76822230 +1 -5.91770400 +1
O -3.45300449 +1 1.85438090 +1 -5.82697952 +1
O -3.54085411 +1 0.42294388 +1 -3.85109123 +1
O -3.64322986 +1 2.90042978 +1 -3.60700129 +1
S -3.05971883 +1 1.74264292 +1 -4.38304613 +1
Zn 0.20820356 +1 6.04415593 +1 0.36685424 +1
S 1.60377678 +1 8.58243808 +1 1.95302560 +1
O 1.11149630 +1 8.65518377 +1 3.37193234 +1
O 3.10710171 +1 8.66120294 +1 1.89986021 +1
O 1.20011529 +1 7.25876061 +1 1.36728185 +1
Zn -0.23857481 +1 2.58992787 +1 -0.29851681 +1
O 1.03919036 +1 9.73533635 +1 1.15970600 +1
Zn -5.04019960 +1 2.77406459 +1 2.66756796 +1
Zn -4.57872494 +1 6.19309802 +1 1.92115527 +1
O -1.06605291 +1 5.16390498 +1 -3.36543487 +1
O 1.64765193 +1 5.16262204 +1 -0.53533819 +1
O -1.59370823 +1 8.74786053 +1 0.54280237 +1
O -1.19186859 +1 3.80959737 +1 -1.33392977 +1
O -0.92936303 +1 6.27895145 +1 -1.17482761 +1
S -1.54911058 +1 5.13711572 +1 -1.94213083 +1
O -3.04718142 +1 5.27990017 +1 -1.87746820 +1
S 3.14328351 +1 5.07585498 +1 -0.37051517 +1
O 3.53457903 +1 5.16020225 +1 1.07748638 +1
O 3.55822370 +1 3.73532970 +1 -0.90516832 +1
O 3.78559860 +1 6.20686724 +1 -1.13709913 +1
O -3.49484386 +1 8.79443918 +1 -1.05050736 +1
O -3.55468675 +1 7.40729305 +1 0.95791082 +1
O -3.67878166 +1 9.89187760 +1 1.14460506 +1
S -3.09310525 +1 8.72031105 +1 0.39546774 +1
Zn 0.01587003 +1 7.80459144 +1 -5.18728097 +1
S 1.72839020 +1 8.72580285 +1 -2.85532301 +1
O 1.21009508 +1 8.68544457 +1 -1.44484345 +1
O 3.22955583 +1 8.58674674 +1 -2.88088217 +1
O 1.14366487 +1 7.57865722 +1 -3.64043344 +1
Zn 0.29382324 +1 4.33023341 +1 -4.42519561 +1
O 1.36920534 +1 10.05342100 +1 -3.46616425 +1
Zn -4.88497990 +1 2.69816926 +1 -2.14345299 +1
Zn -4.42174315 +1 6.15793786 +1 -2.89325482 +1
O -0.87885179 +1 5.16711925 +1 -8.19280528 +1
O 1.78334070 +1 5.14749018 +1 -5.33056703 +1
O -1.43655248 +1 8.71499935 +1 -4.30881514 +1
O -0.84182561 +1 4.11545711 +1 -5.96855214 +1
O -0.96083180 +1 6.59287801 +1 -6.20879624 +1
S -1.38381831 +1 5.26560200 +1 -6.77952547 +1
O -2.88885806 +1 5.19650137 +1 -6.73447054 +1
S 3.27937237 +1 5.02651745 +1 -5.17751539 +1
O 3.68365600 +1 5.14509435 +1 -3.73616661 +1
O 3.69176253 +1 3.67555112 +1 -5.68774442 +1
O 3.91538657 +1 6.14154820 +1 -5.97350000 +1
O -3.34993793 +1 8.77874443 +1 -5.88251617 +1
O -3.40586890 +1 7.33939770 +1 -3.90967525 +1
O -3.51414236 +1 9.81631194 +1 -3.65922836 +1
S -2.93852354 +1 8.66218316 +1 -4.44411325 +1
Tv 0.29688115 +1 -0.10004925 +1 -9.63966745 +1
Tv 0.30262252 +1 13.90613366 +1 -0.13182809 +1
Tv 9.42809235 +1 -0.21827012 +1 0.28600545 +1