SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:02:38 2021
No. of days remaining = 364
Empirical Formula: O64 Zr8 S16 = 88 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(iv) sulfate (ZrS2O8) (ICSD 16001)
h=-529.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4453.69905 KCAL/MOL = -18634.27682 KJ/MOL
H.o.F. per unit cell = -556.71238 KCAL, for 8 unit cells, unit cell = O8 Zr1 S2
TOTAL ENERGY = -22289.18903 EV
ELECTRONIC ENERGY = -73510216.35906 EV
CORE-CORE REPULSION = 73487927.17004 EV
VOLUME OF UNIT CELL = 603.151 CUBIC ANGSTROMS
DENSITY = 3.120 GRAMS/CC
A = 11.319 ANGSTROMS
B = 5.889 ANGSTROMS
C = 9.049 ANGSTROMS
ALPHA = 90.005 DEGREES
BETA = 89.984 DEGREES
GAMMA = 89.940 DEGREES
VOLUME OF CLUSTER = 1206.30119 ANGSTROMS**3 = 726.451 CM**3/MOLE
GRADIENT NORM = 3.20164 = 0.34130 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 5.284055 EV
HOMO LUMO ENERGIES (EV) = -5.284 6.504
MOLECULAR WEIGHT = 2266.6816
Pressure required to constrain translation vectors
Tv( 89) Pressure: -0.02 GPa
Tv( 90) Pressure: 0.03 GPa
Tv( 91) Pressure: -0.01 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 20 MINUTES AND 18.473 SECONDS
COMPUTATION TIME = 19 MINUTES AND 57.215 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(iv) sulfate (ZrS2O8) (ICSD 16001)
h=-529.9 hr=crc
Zr -0.14000062 +1 -0.22744457 +1 0.16400647 +1
Zr 5.62116900 +1 -0.07480965 +1 0.22414863 +1
Zr 2.11132493 +1 -5.41786608 +1 0.40898983 +1
Zr 3.11231998 +1 5.27044618 +1 0.08091786 +1
S -0.07168003 +1 -3.36597736 +1 -1.78059886 +1
S 9.18149876 +1 0.75354848 +1 0.74607106 +1
S 2.03197640 +1 0.81294955 +1 -2.65766520 +1
S 6.81353283 +1 -3.25379305 +1 1.72029843 +1
S 2.68964562 +1 1.80169676 +1 1.39772612 +1
S -3.09840657 +1 1.63012334 +1 1.30613879 +1
S -0.72118281 +1 -7.43626480 +1 -0.83068656 +1
S -2.18961336 +1 0.42240984 +1 -2.89140465 +1
O 9.40526813 +1 1.97733387 +1 1.50601846 +1
O -1.39622713 +1 -3.88217160 +1 -2.10111825 +1
O 6.59844594 +1 -4.47594589 +1 0.95609365 +1
O 3.35541272 +1 1.33106029 +1 -2.33341617 +1
O 7.69188543 +1 0.43449339 +1 0.54100227 +1
O -0.11573618 +1 -2.05984684 +1 -0.97031601 +1
O 1.03938542 +1 4.77261502 +1 -0.22953181 +1
O 2.07879694 +1 -0.49308837 +1 -3.46636813 +1
O 1.32955145 +1 1.22208858 +1 1.04596657 +1
O -2.83699384 +1 2.90605833 +1 2.08942957 +1
O 0.64056080 +1 -6.86132935 +1 -0.47770323 +1
O -2.45275664 +1 -0.85165315 +1 -3.67699675 +1
O 3.77875398 +1 0.88628422 +1 0.82647931 +1
O -1.75373217 +1 1.00340693 +1 0.91874726 +1
O 4.95398692 +1 4.30945456 +1 -0.52552628 +1
O -3.53406606 +1 1.05003997 +1 -2.50558615 +1
O 1.21770403 +1 0.46790257 +1 -1.40376102 +1
O 6.23930547 +1 -2.01852611 +1 1.01418284 +1
O 0.74155684 +1 -4.33672449 +1 -0.91327536 +1
O 2.50758100 +1 5.43494162 +1 2.17512260 +1
O 0.73979281 +1 -3.02070296 +1 -3.03676919 +1
O 2.50008166 +1 7.21502551 +1 -0.71088176 +1
O 1.23246217 +1 -1.30977524 +1 1.48325834 +1
O 6.22586931 +1 -0.24742959 +1 -1.86837660 +1
O 2.83550659 +1 3.17068187 +1 0.77922352 +1
O -3.85983941 +1 0.65077771 +1 2.16635242 +1
O 5.89366870 +1 0.23886953 +1 2.41693391 +1
O -1.42749305 +1 0.09400557 +1 -1.63094770 +1
O 5.89151349 +1 2.02295465 +1 -0.47904285 +1
O -1.42077537 +1 -1.69265881 +1 1.25659707 +1
O 2.84487630 +1 1.85980324 +1 2.89761219 +1
O -3.86263197 +1 1.95593157 +1 0.04612211 +1
Zr -0.14752385 +1 2.86313249 +1 -4.84891175 +1
Zr 5.61069172 +1 3.01011711 +1 -4.78916075 +1
Zr 2.10361623 +1 -2.32416469 +1 -4.59852391 +1
Zr 3.10488111 +1 8.35828151 +1 -4.93124056 +1
S -0.07616564 +1 -0.27395895 +1 -6.79174453 +1
S 9.16927514 +1 3.84312413 +1 -4.26836895 +1
S 2.02773978 +1 3.90241780 +1 -7.67015086 +1
S 6.80738997 +1 -0.16245893 +1 -3.28597472 +1
S 2.68131121 +1 4.88935782 +1 -3.61002969 +1
S -3.10679685 +1 4.71687073 +1 -3.70632162 +1
S -0.72850685 +1 -4.33853492 +1 -5.84431439 +1
S -2.19621689 +1 3.51292327 +1 -7.90660868 +1
O 9.37500933 +1 5.07052489 +1 -3.50953186 +1
O -1.39788193 +1 -0.79604344 +1 -7.11590139 +1
O 6.59896207 +1 -1.38826158 +1 -4.04651415 +1
O 3.35370746 +1 4.41441600 +1 -7.34634253 +1
O 7.68373311 +1 3.50747118 +1 -4.47851012 +1
O -0.12751422 +1 1.03234419 +1 -5.98156658 +1
O 1.03420472 +1 7.85543377 +1 -5.24416014 +1
O 2.07135789 +1 2.59662999 +1 -8.48064217 +1
O 1.32099293 +1 4.31114847 +1 -3.96419856 +1
O -2.84382156 +1 5.99353240 +1 -2.92457107 +1
O 0.63306071 +1 -3.76433351 +1 -5.48947200 +1
O -2.45813568 +1 2.23840820 +1 -8.69188719 +1
O 3.76957913 +1 3.97229428 +1 -4.17990001 +1
O -1.76228972 +1 4.08928373 +1 -4.09320079 +1
O 4.94691591 +1 7.39465516 +1 -5.53286018 +1
O -3.54125824 +1 4.13903754 +1 -7.52000207 +1
O 1.21369432 +1 3.55745166 +1 -6.41585210 +1
O 6.22353201 +1 1.06743847 +1 -3.99335462 +1
O 0.73736384 +1 -1.23972754 +1 -5.91978382 +1
O 2.50044128 +1 8.52766684 +1 -2.83684201 +1
O 0.73673057 +1 0.07442790 +1 -8.04585414 +1
O 2.48742958 +1 10.30264429 +1 -5.72239751 +1
O 1.22106661 +1 1.78230588 +1 -3.52905777 +1
O 6.21639540 +1 2.84512356 +1 -6.88541904 +1
O 2.82933256 +1 6.25811944 +1 -4.22856957 +1
O -3.86687813 +1 3.73936070 +1 -2.84348447 +1
O 5.88881089 +1 3.33342412 +1 -2.59706951 +1
O -1.43409220 +1 3.18561956 +1 -6.64578878 +1
O 5.88619257 +1 5.10984270 +1 -5.48938305 +1
O -1.42709808 +1 1.40023755 +1 -3.75142473 +1
O 2.83344705 +1 4.94922520 +1 -2.10996447 +1
O -3.86996286 +1 5.04175266 +1 -4.96668846 +1
Tv 6.76921552 +1 7.73020456 +1 4.74718957 +1
Tv -0.01353018 +1 6.18487818 +1 -10.02269319 +1
Tv 7.25397294 +1 -4.59995589 +1 -2.84735239 +1