SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:32:18 2021
No. of days remaining = 364
Empirical Formula: O32 Tl16 S8 = 56 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) sulfate (Tl2SO4) (ICSD 1005224)
h=-222.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1696.61307 KCAL/MOL = -7098.62910 KJ/MOL
H.o.F. per unit cell = -212.07663 KCAL, for 8 unit cells, unit cell = O4 Tl2 S1
TOTAL ENERGY = -11823.62268 EV
ELECTRONIC ENERGY = -27638136.74752 EV
CORE-CORE REPULSION = 27626313.12485 EV
VOLUME OF UNIT CELL = 424.401 CUBIC ANGSTROMS
DENSITY = 7.900 GRAMS/CC
A = 10.125 ANGSTROMS
B = 5.854 ANGSTROMS
C = 7.162 ANGSTROMS
ALPHA = 90.520 DEGREES
BETA = 89.645 DEGREES
GAMMA = 90.401 DEGREES
VOLUME OF CLUSTER = 848.80280 ANGSTROMS**3 = 511.161 CM**3/MOLE
GRADIENT NORM = 4.62647 = 0.61824 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 6.225355 EV
HOMO LUMO ENERGIES (EV) = -6.225 2.637
MOLECULAR WEIGHT = 4038.3808
Pressure required to constrain translation vectors
Tv( 57) Pressure: -0.03 GPa
Tv( 58) Pressure: 0.00 GPa
Tv( 59) Pressure: 0.02 GPa
SCF CALCULATIONS = 67
WALL-CLOCK TIME = 50 MINUTES AND 28.392 SECONDS
COMPUTATION TIME = 49 MINUTES AND 29.556 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) sulfate (Tl2SO4) (ICSD 1005224)
h=-222.7 hr=crc
O -0.29694470 +1 0.53699204 +1 -0.39941433 +1
O -5.74034822 +1 -5.86561309 +1 -5.19051134 +1
O -5.73476966 +1 -0.14406532 +1 0.65683003 +1
O -2.67355804 +1 -4.04104337 +1 -0.38328477 +1
O -5.96389605 +1 -0.43456208 +1 -1.78569235 +1
O -4.19233454 +1 -4.06800856 +1 1.57157025 +1
O 1.35200914 +1 -0.83672155 +1 -1.58953833 +1
O -6.76153428 +1 -5.34849332 +1 -3.01409259 +1
O -0.60261830 +1 0.07437789 +1 -2.80112706 +1
O -6.81083695 +1 -3.63440382 +1 -4.80729287 +1
O -3.98281242 +1 -1.32881454 +1 -0.62046871 +1
O -3.00257941 +1 -6.14356903 +1 0.92694438 +1
Tl 0.85381091 +1 2.90959454 +1 -1.17087672 +1
Tl -2.76043897 +1 1.18608494 +1 -3.27265819 +1
Tl -6.49395743 +1 -3.71395514 +1 -1.22102788 +1
Tl -2.15396850 +1 -2.00267411 +1 0.89355980 +1
S -0.10319987 +1 -0.48904165 +1 -1.49687201 +1
S -6.01410054 +1 -4.73802959 +1 -4.20043927 +1
S -4.99472612 +1 -0.20137859 +1 -0.66141880 +1
S -3.63689779 +1 -4.88663519 +1 0.42858269 +1
Tl -5.77570608 +1 -1.27294171 +1 -4.35298328 +1
Tl -2.86444048 +1 -2.46306970 +1 -2.52485929 +1
Tl -3.77092940 +1 -8.58253729 +1 0.66145387 +1
Tl -2.32395157 +1 1.79919920 +1 0.51416707 +1
O -4.68571624 +1 -4.25501990 +1 -3.65963402 +1
O -0.90968008 +1 -1.74626053 +1 -1.18717705 +1
O -4.75291488 +1 -5.29671651 +1 -0.53099324 +1
O -4.24600182 +1 1.10061741 +1 -0.88838406 +1
O 3.38868419 +1 -0.76981122 +1 -5.42301879 +1
O -2.66188506 +1 -6.13816620 +1 -10.17824379 +1
O -3.15175626 +1 -0.82123904 +1 -4.62475082 +1
O 0.06476890 +1 -4.80272504 +1 -5.65158856 +1
O -3.28679672 +1 -0.77599211 +1 -7.10921581 +1
O -0.81851482 +1 -4.21597534 +1 -3.44948171 +1
O 3.42442467 +1 -0.92970730 +1 -7.89468586 +1
O -4.15720668 +1 -6.15358383 +1 -8.20947114 +1
O 1.53370346 +1 0.16004333 +1 -6.72438117 +1
O -3.85137865 +1 -4.06192237 +1 -9.53592567 +1
O -1.52340027 +1 -2.06103337 +1 -5.98399559 +1
O 0.24085398 +1 -6.48375109 +1 -3.79226102 +1
Tl 4.03861019 +1 2.50874060 +1 -6.02748895 +1
Tl -0.35524008 +1 0.87031264 +1 -8.12817103 +1
Tl -3.08688284 +1 -4.10688238 +1 -5.96312718 +1
Tl 0.41988133 +1 -2.39516659 +1 -4.46456812 +1
S 2.55782323 +1 -0.94845321 +1 -6.65807681 +1
S -3.19500699 +1 -5.30673354 +1 -9.03715092 +1
S -2.36805428 +1 -0.78917854 +1 -5.91313139 +1
S -0.57963081 +1 -5.39444048 +1 -4.38864678 +1
Tl -3.01800049 +1 -1.61462008 +1 -9.46975486 +1
Tl -0.11001098 +1 -3.02988497 +1 -7.92333827 +1
Tl -0.93118300 +1 -8.70410226 +1 -4.17482152 +1
Tl 0.56078067 +1 1.32058312 +1 -4.75464522 +1
O -2.06128301 +1 -4.90373198 +1 -8.09729092 +1
O 1.82103529 +1 -2.29152958 +1 -6.59310552 +1
O -1.92678265 +1 -5.92056456 +1 -4.84148776 +1
O -1.46633825 +1 0.42150173 +1 -5.95467739 +1
Tv 4.40170002 +1 9.01580039 +1 1.36151664 +1
Tv 5.41428123 +1 -1.17805594 +1 -10.31279653 +1
Tv 5.50963240 +1 -3.14219347 +1 3.32531399 +1