SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:03:51 2021
No. of days remaining = 364
Empirical Formula: O64 Be16 S16 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium sulfate (BeSO4) (ICSD 44801)
h=-287.0 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4847.40831 KCAL/MOL = -20281.55639 KJ/MOL
H.o.F. per unit cell = -302.96302 KCAL, for 16 unit cells, unit cell = O4 Be1 S1
TOTAL ENERGY = -22280.87414 EV
ELECTRONIC ENERGY = -70131046.61768 EV
CORE-CORE REPULSION = 70108765.74354 EV
VOLUME OF UNIT CELL = 139.841 CUBIC ANGSTROMS
DENSITY = 2.495 GRAMS/CC
A = 7.019 ANGSTROMS
B = 4.466 ANGSTROMS
C = 4.461 ANGSTROMS
ALPHA = 89.964 DEGREES
BETA = 90.091 DEGREES
GAMMA = 89.976 DEGREES
VOLUME OF CLUSTER = 1118.72921 ANGSTROMS**3 = 673.714 CM**3/MOLE
GRADIENT NORM = 4.42813 = 0.45194 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 8.663597 EV
HOMO LUMO ENERGIES (EV) = -8.664 2.804
MOLECULAR WEIGHT = 1681.1165
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.08 GPa
Tv( 98) Pressure: 0.02 GPa
Tv( 99) Pressure: 0.03 GPa
SCF CALCULATIONS = 47
WALL-CLOCK TIME = 29 MINUTES AND 17.648 SECONDS
COMPUTATION TIME = 29 MINUTES AND 4.448 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium sulfate (BeSO4) (ICSD 44801)
h=-287.0 hr=nist
Be -0.02271559 +1 0.01847406 +1 0.04178394 +1
Be -0.47759145 +1 3.91237172 +1 2.67691589 +1
S -0.25061716 +1 2.85091248 +1 0.05201174 +1
S 0.20798865 +1 -1.03954536 +1 -2.58260168 +1
O 0.19872424 +1 1.52886244 +1 0.62951601 +1
O -1.57611848 +1 -0.48371186 +1 0.13822893 +1
O -0.05413625 +1 3.92531980 +1 1.09691735 +1
O -1.70419306 +1 2.73510122 +1 -0.34626992 +1
O 0.65791609 +1 -2.36165836 +1 -2.00377956 +1
O 1.00833795 +1 -0.67200137 +1 -3.81164406 +1
O 0.40216569 +1 0.03544572 +1 -1.53759799 +1
O 0.88124372 +1 -1.00829759 +1 0.93824600 +1
Be 5.13240647 +1 -3.89533638 +1 -2.62055338 +1
Be 4.68530916 +1 -0.01713957 +1 0.01035284 +1
S 4.90906590 +1 -1.06536176 +1 -2.61059879 +1
S 5.36266013 +1 -4.95792707 +1 -5.24965241 +1
O 5.36198640 +1 -2.38604313 +1 -2.03167272 +1
O 3.57810425 +1 -4.39665425 +1 -2.52809750 +1
O 5.10589237 +1 0.01194151 +1 -1.56847488 +1
O 3.45568032 +1 -1.19105719 +1 -3.00713574 +1
O 5.81197291 +1 -6.28399524 +1 -4.68065536 +1
O 6.16958572 +1 -4.58756362 +1 -6.47374173 +1
O 5.55913607 +1 -3.88780520 +1 -4.19972950 +1
O 6.04013339 +1 -4.92062668 +1 -1.72620584 +1
Be -2.16093335 +1 -3.68438134 +1 1.34432478 +1
Be -2.61239465 +1 0.21194100 +1 3.98798968 +1
S -2.38435205 +1 -0.85076774 +1 1.36172828 +1
S -1.93129799 +1 -4.73930522 +1 -1.27854076 +1
O -1.93858979 +1 -2.17629331 +1 1.93595533 +1
O -3.71622325 +1 -4.18128637 +1 1.43996858 +1
O -2.18453754 +1 0.21973977 +1 2.40974147 +1
O -3.83832847 +1 -0.96030248 +1 0.96362328 +1
O -1.47865735 +1 -6.05930946 +1 -0.69682011 +1
O -1.13067060 +1 -4.37184802 +1 -2.50607849 +1
O -1.73938020 +1 -3.66203216 +1 -0.23617095 +1
O -1.25644616 +1 -4.71239360 +1 2.23824983 +1
Be 2.99537068 +1 -7.59929012 +1 -1.31506492 +1
Be 2.54851853 +1 -3.71715857 +1 1.31850480 +1
S 2.77366079 +1 -4.76782341 +1 -1.30425176 +1
S 3.22741184 +1 -8.66167890 +1 -3.94233827 +1
O 3.22490858 +1 -6.08998059 +1 -0.72776734 +1
O 1.44043612 +1 -8.09599505 +1 -1.22411607 +1
O 2.97027948 +1 -3.69314821 +1 -0.25949139 +1
O 1.32014026 +1 -4.89105862 +1 -1.70162370 +1
O 3.67914106 +1 -9.98541792 +1 -3.37165001 +1
O 4.03461284 +1 -8.29049851 +1 -5.16540946 +1
O 3.42173097 +1 -7.59040552 +1 -2.89378721 +1
O 3.90463359 +1 -8.62550761 +1 -0.42198244 +1
Be 2.11208352 +1 0.16804045 +1 3.95277581 +1
Be 1.64606997 +1 4.06583122 +1 6.59320009 +1
S 1.88287613 +1 2.99870570 +1 3.96968740 +1
S 2.33623934 +1 -0.89092162 +1 1.33101648 +1
O 2.32932660 +1 1.67577883 +1 4.54825377 +1
O 0.55921256 +1 -0.33511486 +1 4.05054555 +1
O 2.07752416 +1 4.07339525 +1 5.01509887 +1
O 0.42936383 +1 2.88400357 +1 3.57029935 +1
O 2.78707353 +1 -2.21239669 +1 1.91051571 +1
O 3.13550332 +1 -0.52486206 +1 0.10130855 +1
O 2.53835595 +1 0.18458771 +1 2.37445777 +1
O 3.01015504 +1 -0.85711024 +1 4.85501237 +1
Be 7.25868423 +1 -3.74395904 +1 1.29352318 +1
Be 6.81254394 +1 0.13974168 +1 3.92761689 +1
S 7.03961323 +1 -0.91377939 +1 1.30410302 +1
S 7.49529511 +1 -4.81000438 +1 -1.33166811 +1
O 7.49196477 +1 -2.23502400 +1 1.88192560 +1
O 5.70489775 +1 -4.24919677 +1 1.38738546 +1
O 7.23438591 +1 0.16242726 +1 2.34781255 +1
O 5.58622460 +1 -1.04171963 +1 0.90840651 +1
O 7.94238779 +1 -6.13544400 +1 -0.75921035 +1
O 8.30194208 +1 -4.44250280 +1 -2.55656532 +1
O 7.69384398 +1 -3.73908792 +1 -0.28345529 +1
O 8.16339344 +1 -4.76918335 +1 2.19049318 +1
Be -0.02839133 +1 -3.53503556 +1 5.25954857 +1
Be -0.48954688 +1 0.36860542 +1 7.90098190 +1
S -0.24836687 +1 -0.70266570 +1 5.27447137 +1
S 0.19661165 +1 -4.59050038 +1 2.63622919 +1
O 0.19930847 +1 -2.02707684 +1 5.85027477 +1
O -1.58138201 +1 -4.03646842 +1 5.35791821 +1
O -0.05617919 +1 0.36901495 +1 6.32247552 +1
O -1.70194166 +1 -0.81753280 +1 4.87544241 +1
O 0.64824653 +1 -5.91011080 +1 3.21885601 +1
O 0.99707875 +1 -4.22334962 +1 1.40821804 +1
O 0.39218746 +1 -3.51373552 +1 3.67869779 +1
O 0.87131023 +1 -4.56107730 +1 6.15793938 +1
Be 5.12614085 +1 -7.44861991 +1 2.59912594 +1
Be 4.67575251 +1 -3.56006008 +1 5.23553476 +1
S 4.89998052 +1 -4.61908555 +1 2.61221952 +1
S 5.35857845 +1 -8.50976610 +1 -0.02656576 +1
O 5.35291279 +1 -5.94032858 +1 3.18949968 +1
O 3.56961830 +1 -7.94183596 +1 2.69046193 +1
O 5.09531967 +1 -3.54288113 +1 3.65550145 +1
O 3.44601215 +1 -4.74479925 +1 2.21691076 +1
O 5.80937663 +1 -9.83342268 +1 0.54586529 +1
O 6.16574954 +1 -8.13958950 +1 -1.24995079 +1
O 5.55501345 +1 -7.43792633 +1 1.02131177 +1
O 6.02871093 +1 -8.47542728 +1 3.49608432 +1
Tv 10.33629451 +1 -7.85942004 +1 -5.33199211 +1
Tv -4.27119861 +1 -7.39708971 +1 2.61376031 +1
Tv 4.25508814 +1 0.30526125 +1 7.83618973 +1