SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:03:43 2021
No. of days remaining = 364
Empirical Formula: Tl36 = 36 atoms
RELSCF=10 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium (Tl) (ICSD 52525) hcp
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -43.55439 KCAL/MOL = -182.23158 KJ/MOL
H.o.F. per unit cell = -1.20984 KCAL, for 36 unit cells, unit cell = Tl1
TOTAL ENERGY = -2122.96612 EV
ELECTRONIC ENERGY = -3982326.88977 EV
CORE-CORE REPULSION = 3980203.92365 EV
VOLUME OF UNIT CELL = 64.380 CUBIC ANGSTROMS
DENSITY = 10.543 GRAMS/CC
A = 6.280 ANGSTROMS
B = 3.655 ANGSTROMS
C = 3.820 ANGSTROMS
ALPHA = 132.319 DEGREES
BETA = 84.327 DEGREES
GAMMA = 91.088 DEGREES
VOLUME OF CLUSTER = 1158.83989 ANGSTROMS**3 = 697.869 CM**3/MOLE
GRADIENT NORM = 4.73964 = 0.78994 PER ATOM
NO. OF FILLED LEVELS = 54
IONIZATION POTENTIAL = 8.369048 EV
HOMO LUMO ENERGIES (EV) = -8.369 -3.818
MOLECULAR WEIGHT = 7357.3200
Pressure required to constrain translation vectors
Tv( 37) Pressure: -0.08 GPa
Tv( 38) Pressure: 0.07 GPa
Tv( 39) Pressure: 0.07 GPa
SCF CALCULATIONS = 46
WALL-CLOCK TIME = 34 MINUTES AND 34.497 SECONDS
COMPUTATION TIME = 33 MINUTES AND 57.604 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=10 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium (Tl) (ICSD 52525) hcp
h=0 hr=element
Tl 0.78061771 +1 0.26766963 +1 -1.65017186 +1
Tl -1.05903734 +1 1.42217273 +1 0.36220455 +1
Tl 4.66319129 +1 1.40864720 +1 1.51424414 +1
Tl 1.01083839 +1 3.87520301 +1 1.42668594 +1
Tl -3.05415430 +1 1.91664512 +1 -1.72079366 +1
Tl -5.61072083 +1 3.07363637 +1 -0.15468436 +1
Tl 0.18057722 +1 6.20580429 +1 -2.36489278 +1
Tl -0.73235830 +1 5.83184122 +1 0.23859369 +1
Tl -5.54702313 +1 4.52193030 +1 -3.43609631 +1
Tl -7.92959829 +1 6.62392586 +1 -2.42802905 +1
Tl 2.05674443 +1 7.84929897 +1 -4.40585695 +1
Tl -3.03803695 +1 7.75764569 +1 -0.00153712 +1
Tl 0.87402693 +1 -2.70640406 +1 -2.27338297 +1
Tl -0.93889208 +1 -5.99918597 +1 -1.10351358 +1
Tl 5.53773873 +1 0.52620785 +1 -0.96970164 +1
Tl 3.30806546 +1 -1.21339390 +1 -0.58277153 +1
Tl -0.07671869 +1 0.10032866 +1 -4.63968210 +1
Tl -2.11814327 +1 -1.17793460 +1 -1.56702875 +1
Tl 6.81336253 +1 2.88743220 +1 -1.46778931 +1
Tl 0.10909346 +1 2.82583786 +1 -2.76288211 +1
Tl -3.03065707 +1 1.90831718 +1 -4.74646847 +1
Tl -5.29233687 +1 -0.29909215 +1 -2.73289309 +1
Tl 3.47944906 +1 6.02618024 +1 -6.45178421 +1
Tl -2.71450659 +1 5.05985645 +1 -1.84991385 +1
Tl 3.80329740 +1 -4.18017438 +1 -2.64946637 +1
Tl 1.45763921 +1 -8.19912498 +1 -1.91820982 +1
Tl 8.74421382 +1 -2.05082598 +1 -4.38771502 +1
Tl 6.21363900 +1 -2.25498543 +1 -1.20789103 +1
Tl 0.93667295 +1 -2.71949785 +1 -5.14426520 +1
Tl -1.79357564 +1 -3.51259550 +1 -3.93961500 +1
Tl 6.37402091 +1 0.15407143 +1 -3.71153393 +1
Tl 3.44538776 +1 1.90420407 +1 -2.25087679 +1
Tl 1.78068502 +1 -0.72356440 +1 -7.11178305 +1
Tl -2.82455205 +1 -0.85808873 +1 -4.27779324 +1
Tl 5.53450571 +1 3.90053164 +1 -6.01998922 +1
Tl 2.64813224 +1 4.17402297 +1 -4.57940044 +1
Tv 10.46990514 +1 6.81260898 +1 -1.32184094 +1
Tv -5.96928555 +1 7.86562173 +1 -4.76477400 +1
Tv 6.36192152 +1 -8.51852115 +1 -4.27819349 +1