SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:09:39 2021
No. of days remaining = 363
Empirical Formula: O64 Hg16 S16 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury(ii) sulfate (HgSO4) (ICSD 100316)
H=-169.1 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2978.44065 KCAL/MOL = -12461.79567 KJ/MOL
H.o.F. per unit cell = -186.15254 KCAL, for 16 unit cells, unit cell = O4 Hg1 S1
TOTAL ENERGY = -22212.51150 EV
ELECTRONIC ENERGY = -73449368.95708 EV
CORE-CORE REPULSION = 73427156.44559 EV
VOLUME OF UNIT CELL = 155.813 CUBIC ANGSTROMS
DENSITY = 6.323 GRAMS/CC
A = 6.371 ANGSTROMS
B = 4.831 ANGSTROMS
C = 5.062 ANGSTROMS
ALPHA = 89.986 DEGREES
BETA = 90.093 DEGREES
GAMMA = 89.977 DEGREES
VOLUME OF CLUSTER = 1246.50689 ANGSTROMS**3 = 750.663 CM**3/MOLE
GRADIENT NORM = 4.82936 = 0.49289 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 8.427852 EV
HOMO LUMO ENERGIES (EV) = -8.428 -0.224
MOLECULAR WEIGHT = 4746.3616
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.02 GPa
Tv( 98) Pressure: 0.03 GPa
Tv( 99) Pressure: -0.01 GPa
SCF CALCULATIONS = 35
WALL-CLOCK TIME = 21 MINUTES AND 54.422 SECONDS
COMPUTATION TIME = 21 MINUTES AND 46.966 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury(ii) sulfate (HgSO4) (ICSD 100316)
H=-169.1 hr=dean
Hg -0.12166196 +1 -0.18647978 +1 0.51713672 +1
Hg 2.47558521 +1 -1.66056517 +1 3.35087689 +1
S 2.66297994 +1 2.06223308 +1 0.00137675 +1
S 2.51957726 +1 -2.27747671 +1 -0.03416105 +1
O 1.59394819 +1 1.29638660 +1 0.68764499 +1
O 2.34240387 +1 -1.33673862 +1 5.59510529 +1
O -1.88849282 +1 -1.59649085 +1 1.02299568 +1
O 3.10917503 +1 -1.55199585 +1 1.12519854 +1
O 0.50465502 +1 -0.83787683 +1 2.71772900 +1
O 1.00109642 +1 -1.98909769 +1 -0.15430048 +1
O -1.04973559 +1 0.98255154 +1 2.36979295 +1
O -1.53770594 +1 0.99426575 +1 -0.73428688 +1
Hg 3.94469912 +1 -4.99341301 +1 1.46687214 +1
Hg 6.54124401 +1 -6.46681461 +1 4.29663506 +1
S 6.72599624 +1 -2.74174591 +1 0.94949016 +1
S 6.58451936 +1 -7.08236443 +1 0.91160627 +1
O 5.65752560 +1 -3.50735534 +1 1.63669342 +1
O 6.40572459 +1 -6.13882302 +1 6.54028096 +1
O 2.17401561 +1 -6.39857448 +1 1.97025410 +1
O 7.17099832 +1 -6.35262394 +1 2.07022095 +1
O 4.56846339 +1 -5.64217166 +1 3.66753737 +1
O 5.06467976 +1 -6.79831828 +1 0.79330790 +1
O 3.01300305 +1 -3.82400426 +1 3.31634524 +1
O 2.54241249 +1 -3.81016712 +1 0.20515110 +1
Hg 2.13596385 +1 2.39241434 +1 3.91701648 +1
Hg 4.73565804 +1 0.92084728 +1 6.75206119 +1
S 4.92075690 +1 4.64133253 +1 3.40349439 +1
S 4.77377184 +1 0.29695259 +1 3.36665712 +1
O 3.85128624 +1 3.87328611 +1 4.08686706 +1
O 4.59791744 +1 1.24414964 +1 9.00062423 +1
O 0.37063054 +1 0.98682810 +1 4.42604457 +1
O 5.36342135 +1 1.01980102 +1 4.52739918 +1
O 2.76300167 +1 1.74226800 +1 6.11935385 +1
O 3.25601099 +1 0.58753345 +1 3.24447138 +1
O 1.20872258 +1 3.56256627 +1 5.77215534 +1
O 0.71736542 +1 3.56837025 +1 2.66249442 +1
Hg 6.20233082 +1 -2.41450050 +1 4.86628957 +1
Hg 8.80123931 +1 -3.88537716 +1 7.69820877 +1
S 8.98388500 +1 -0.16282054 +1 4.35151603 +1
S 8.83851482 +1 -4.50756454 +1 4.31267212 +1
O 7.91491595 +1 -0.93061218 +1 5.03589133 +1
O 8.66130514 +1 -3.55767610 +1 9.94612495 +1
O 4.43270214 +1 -3.81503047 +1 5.37341661 +1
O 9.42472575 +1 -3.78054650 +1 5.47251966 +1
O 6.82707662 +1 -3.06212593 +1 7.06873904 +1
O 7.31947420 +1 -4.22195417 +1 4.19202239 +1
O 5.27195963 +1 -1.24380881 +1 6.71828667 +1
O 4.79730670 +1 -1.23623104 +1 3.60148192 +1
Hg 2.96977123 +1 1.74054699 +1 -2.98771476 +1
Hg 5.55330874 +1 0.26034834 +1 -0.16316219 +1
S 5.75013110 +1 4.00789286 +1 -3.52476510 +1
S 5.59941591 +1 -0.35975868 +1 -3.54507380 +1
O 4.68960450 +1 3.22415195 +1 -2.84614599 +1
O 5.44158494 +1 0.60782709 +1 2.07911603 +1
O 1.20175817 +1 0.33519207 +1 -2.47971947 +1
O 6.18850598 +1 0.36165487 +1 -2.38288133 +1
O 3.57837691 +1 1.08550979 +1 -0.78011133 +1
O 4.07927736 +1 -0.07275435 +1 -3.65958382 +1
O 2.03925999 +1 2.90956483 +1 -1.13822770 +1
O 1.55092135 +1 2.91184518 +1 -4.25117578 +1
Hg 7.03617799 +1 -3.06636296 +1 -2.03850769 +1
Hg 9.61879307 +1 -4.54580695 +1 0.78295177 +1
S 9.81302007 +1 -0.79578280 +1 -2.57619679 +1
S 9.66433413 +1 -5.16475119 +1 -2.59916003 +1
O 8.75248102 +1 -1.57888560 +1 -1.89690729 +1
O 9.50444818 +1 -4.19406865 +1 3.02442853 +1
O 5.26444530 +1 -4.46722672 +1 -1.53301535 +1
O 10.24986532 +1 -4.43903985 +1 -1.43743316 +1
O 7.64244015 +1 -3.71868324 +1 0.16888595 +1
O 8.14296899 +1 -4.88216020 +1 -2.71228571 +1
O 6.10152337 +1 -1.89737621 +1 -0.19175080 +1
O 5.63077883 +1 -1.89272053 +1 -3.31180956 +1
Hg 5.22655279 +1 4.31876837 +1 0.41210062 +1
Hg 7.81355847 +1 2.84172375 +1 3.23856680 +1
S 8.00717462 +1 6.58660816 +1 -0.12255626 +1
S 7.85338008 +1 2.21457142 +1 -0.14414110 +1
O 6.94590420 +1 5.80068187 +1 0.55284039 +1
O 7.69717141 +1 3.18891348 +1 5.48491072 +1
O 3.46003707 +1 2.91779378 +1 0.92375084 +1
O 8.44215854 +1 2.93295500 +1 1.01963766 +1
O 5.83731580 +1 3.66586657 +1 2.62131967 +1
O 6.33404319 +1 2.50358086 +1 -0.26110215 +1
O 4.29796532 +1 5.48953714 +1 2.26399756 +1
O 3.80576217 +1 5.48604910 +1 -0.85449165 +1
Hg 9.29293244 +1 -0.48824889 +1 1.36119945 +1
Hg 11.87896700 +1 -1.96443939 +1 4.18433358 +1
S 12.07028622 +1 1.78273541 +1 0.82547577 +1
S 11.91836057 +1 -2.59008526 +1 0.80144218 +1
O 11.00885864 +1 0.99760910 +1 1.50135859 +1
O 11.76018277 +1 -1.61297398 +1 6.43004651 +1
O 7.52243854 +1 -1.88437621 +1 1.87059286 +1
O 12.50343661 +1 -1.86661472 +1 1.96448168 +1
O 9.90128428 +1 -1.13856303 +1 3.57011195 +1
O 10.39771611 +1 -2.30571708 +1 0.68570007 +1
O 8.36029704 +1 0.68260490 +1 3.21045507 +1
O 7.88555919 +1 0.68098681 +1 0.08434381 +1
Tv 8.15346563 +1 -9.60851728 +1 1.88434118 +1
Tv 4.51325805 +1 5.16014203 +1 6.80994230 +1
Tv 6.17068183 +1 3.88003440 +1 -7.02605963 +1