SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:43:31 2021
No. of days remaining = 364
Empirical Formula: C16 O48 Tl32 = 96 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) carbonate (Tl2CO3) (ICSD 4239)
h=-167.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2450.82942 KCAL/MOL = -10254.27030 KJ/MOL
H.o.F. per unit cell = -153.17684 KCAL, for 16 unit cells, unit cell = C1 O3 Tl2
TOTAL ENERGY = -18048.83379 EV
ELECTRONIC ENERGY = -43670383.76251 EV
CORE-CORE REPULSION = 43652334.92873 EV
VOLUME OF UNIT CELL = 430.335 CUBIC ANGSTROMS
DENSITY = 7.235 GRAMS/CC
A = 8.595 ANGSTROMS
B = 4.666 ANGSTROMS
C = 13.433 ANGSTROMS
ALPHA = 89.212 DEGREES
BETA = 126.976 DEGREES
GAMMA = 90.437 DEGREES
VOLUME OF CLUSTER = 1721.34138 ANGSTROMS**3 = 1036.615 CM**3/MOLE
GRADIENT NORM = 4.98716 = 0.50900 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 8.619935 EV
HOMO LUMO ENERGIES (EV) = -8.620 0.454
MOLECULAR WEIGHT = 7499.9872
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.03 GPa
Tv( 98) Pressure: 0.02 GPa
Tv( 99) Pressure: 0.06 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 8 MINUTES AND 22.162 SECONDS
COMPUTATION TIME = 8 MINUTES AND 13.876 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) carbonate (Tl2CO3) (ICSD 4239)
h=-167.3 hr=crc
Tl -0.28019801 +1 0.85588752 +1 -0.15730324 +1
Tl -0.34354073 +1 2.81531742 +1 -3.34245160 +1
Tl -6.53700917 +1 -2.44770052 +1 0.55107514 +1
Tl -6.59928005 +1 -0.53234067 +1 -2.66562054 +1
Tl 3.13590247 +1 1.33734967 +1 -1.54045605 +1
Tl -3.82039788 +1 1.76341021 +1 -2.34924241 +1
Tl -3.13981972 +1 -1.96936402 +1 -0.84996646 +1
Tl 2.51383543 +1 1.09802380 +1 -5.51197834 +1
O -5.73846286 +1 -0.06867842 +1 1.28180010 +1
O 5.11125807 +1 3.81102835 +1 -4.68237222 +1
O 0.56571678 +1 -0.72340180 +1 -1.89201682 +1
O -1.21481627 +1 0.53392127 +1 -3.99456510 +1
O 1.06792176 +1 -1.51329177 +1 -3.87061571 +1
O -1.70278489 +1 -1.60111538 +1 -3.87637357 +1
O -2.52867934 +1 -0.20808004 +1 -2.34035067 +1
O 1.77155586 +1 0.53329753 +1 -3.29608560 +1
O -5.22601085 +1 -0.85977253 +1 -0.69222488 +1
O 4.61022835 +1 1.67882135 +1 -4.56231995 +1
O 3.76041516 +1 3.08201539 +1 -3.05095568 +1
O -4.55927688 +1 1.20432689 +1 -0.12987314 +1
C -5.18417130 +1 0.12939334 +1 0.17425737 +1
C 4.50276216 +1 2.89956606 +1 -4.07773982 +1
C 1.12572964 +1 -0.52974604 +1 -2.99726162 +1
C -1.80550500 +1 -0.38423708 +1 -3.38257455 +1
Tl -2.57690599 +1 -3.52267761 +1 6.75413411 +1
Tl -2.66089635 +1 -1.58893297 +1 3.55211617 +1
Tl -8.86056046 +1 -6.85450995 +1 7.43001045 +1
Tl -8.92177548 +1 -4.93101252 +1 4.21711173 +1
Tl 0.82483314 +1 -3.04833059 +1 5.34943979 +1
Tl -6.13243293 +1 -2.62545216 +1 4.53489770 +1
Tl -5.46201099 +1 -6.36632797 +1 6.02568160 +1
Tl 0.19595766 +1 -3.29410484 +1 1.36761433 +1
O -8.06616269 +1 -4.47261423 +1 8.15620066 +1
O 2.76855758 +1 -0.57295131 +1 2.18824548 +1
O -1.75350139 +1 -5.09317290 +1 4.99772235 +1
O -3.58065193 +1 -3.84363026 +1 2.86804130 +1
O -1.24429149 +1 -5.89168637 +1 3.02463881 +1
O -4.01571538 +1 -5.99020424 +1 3.01789050 +1
O -4.84480553 +1 -4.59767908 +1 4.55283455 +1
O -0.54111428 +1 -3.84368763 +1 3.59251129 +1
O -7.54769991 +1 -5.26400024 +1 6.18453919 +1
O 2.29022099 +1 -2.70924240 +1 2.32788090 +1
O 1.47249276 +1 -1.30417837 +1 3.85860878 +1
O -6.87344618 +1 -3.20346235 +1 6.75211230 +1
C -7.50254048 +1 -4.27644904 +1 7.05299328 +1
C 2.18730585 +1 -1.48909708 +1 2.81128116 +1
C -1.18677814 +1 -4.90606051 +1 3.89501834 +1
C -4.13533782 +1 -4.77048378 +1 3.50017918 +1
Tl -0.29331902 +1 4.82258758 +1 2.31594331 +1
Tl -0.38161470 +1 6.77923715 +1 -0.87161789 +1
Tl -6.55864085 +1 1.50961523 +1 3.01972021 +1
Tl -6.62256511 +1 3.42069142 +1 -0.19579649 +1
Tl 3.11425180 +1 5.28798731 +1 0.93471701 +1
Tl -3.84495200 +1 5.71924979 +1 0.11814592 +1
Tl -3.16382447 +1 1.99026564 +1 1.61388978 +1
Tl 2.48816334 +1 5.06428445 +1 -3.03642051 +1
O -5.74167360 +1 3.88578788 +1 3.76079865 +1
O 5.09488537 +1 7.76884716 +1 -2.20356584 +1
O 0.54038217 +1 3.23080734 +1 0.58646219 +1
O -1.22193557 +1 4.48789223 +1 -1.52483119 +1
O 1.04160730 +1 2.43463734 +1 -1.39081400 +1
O -1.71893392 +1 2.35398985 +1 -1.41600118 +1
O -2.55673033 +1 3.74560928 +1 0.11335846 +1
O 1.75721821 +1 4.47626738 +1 -0.81885970 +1
O -5.24863720 +1 3.09779098 +1 1.77981243 +1
O 4.58982081 +1 5.63711340 +1 -2.08979120 +1
O 3.74975337 +1 7.03571806 +1 -0.56945274 +1
O -4.57260789 +1 5.15884016 +1 2.34095203 +1
C -5.19785623 +1 4.08504954 +1 2.64863614 +1
C 4.48751834 +1 6.85648306 +1 -1.60000327 +1
C 1.10311663 +1 3.41903401 +1 -0.51761708 +1
C -1.82230614 +1 3.57058434 +1 -0.92011524 +1
Tl -2.59834763 +1 0.44168004 +1 9.21948991 +1
Tl -2.69753374 +1 2.37472650 +1 6.01958806 +1
Tl -8.88500989 +1 -2.89485686 +1 9.89635202 +1
Tl -8.94608511 +1 -0.97826912 +1 6.68503133 +1
Tl 0.80024408 +1 0.90910672 +1 7.82024336 +1
Tl -6.15540087 +1 1.32116415 +1 6.99844879 +1
Tl -5.48545462 +1 -2.40912793 +1 8.49597074 +1
Tl 0.17373672 +1 0.66373874 +1 3.83942688 +1
O -8.08182627 +1 -0.51420682 +1 10.62727918 +1
O 2.74140493 +1 3.39129656 +1 4.65690568 +1
O -1.77295918 +1 -1.14152310 +1 7.47560266 +1
O -3.57721724 +1 0.10482558 +1 5.34280865 +1
O -1.26625118 +1 -1.94344683 +1 5.50287742 +1
O -4.02887247 +1 -2.03862362 +1 5.48529814 +1
O -4.85561553 +1 -0.64480482 +1 7.01938533 +1
O -0.56191942 +1 0.10483251 +1 6.06589567 +1
O -7.57029650 +1 -1.30480779 +1 8.65342109 +1
O 2.26832100 +1 1.25286623 +1 4.79542169 +1
O 1.45038524 +1 2.65372866 +1 6.32880981 +1
O -6.89436287 +1 0.75542135 +1 9.21888583 +1
C -7.52275449 +1 -0.31735852 +1 9.52216760 +1
C 2.16352248 +1 2.47307511 +1 5.28078216 +1
C -1.20792036 +1 -0.95638657 +1 6.37186902 +1
C -4.14179045 +1 -0.81940676 +1 5.97017240 +1
Tv -4.94660351 +1 -8.84681701 +1 13.88460888 +1
Tv -0.04555666 +1 7.91680688 +1 4.93996137 +1
Tv 12.60058400 +1 2.66969773 +1 -3.81331925 +1