SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:30:35 2021
No. of days remaining = 364
Empirical Formula: Cl48 Tl16 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(iii) trichloride (TlCl3) (ICSD 1300751)
h=-75.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -914.56225 KCAL/MOL = -3826.52847 KJ/MOL
H.o.F. per unit cell = -57.16014 KCAL, for 16 unit cells, unit cell = Cl3 Tl1
TOTAL ENERGY = -13771.47418 EV
ELECTRONIC ENERGY = -48496835.06747 EV
CORE-CORE REPULSION = 48483063.59329 EV
VOLUME OF UNIT CELL = 356.489 CUBIC ANGSTROMS
DENSITY = 5.790 GRAMS/CC
A = 7.711 ANGSTROMS
B = 10.872 ANGSTROMS
C = 6.197 ANGSTROMS
ALPHA = 89.417 DEGREES
BETA = 81.686 DEGREES
GAMMA = 44.409 DEGREES
VOLUME OF CLUSTER = 1425.95747 ANGSTROMS**3 = 858.731 CM**3/MOLE
GRADIENT NORM = 14.95516 = 1.86940 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 10.979540 EV
HOMO LUMO ENERGIES (EV) = -10.980 -5.563
MOLECULAR WEIGHT = 4971.6640
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.49 GPa
Tv( 66) Pressure: 0.20 GPa
Tv( 67) Pressure: 0.20 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 45 MINUTES AND 38.218 SECONDS
COMPUTATION TIME = 44 MINUTES AND 44.691 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(iii) trichloride (TlCl3) (ICSD 1300751)
h=-75.3 hr=crc
Cl 0.30474980 +1 0.12758489 +1 0.11178288 +1
Cl -1.55486429 +1 -5.21098096 +1 -2.34324685 +1
Cl -1.45431692 +1 -1.56821811 +1 -2.28836486 +1
Cl 0.19212383 +1 -7.07236252 +1 -0.04653231 +1
Cl -1.46358833 +1 -5.34411461 +1 2.62508037 +1
Cl -3.10111147 +1 0.17502227 +1 0.36584536 +1
Cl -3.22187258 +1 -7.05050882 +1 0.21265596 +1
Cl -1.35382759 +1 -1.68186180 +1 2.68066948 +1
Cl 0.24553998 +1 -3.48610334 +1 0.03716901 +1
Cl -1.38710490 +1 2.06193968 +1 -2.22481293 +1
Cl 2.02704886 +1 1.98487689 +1 -2.48498967 +1
Cl -3.17145349 +1 -3.42936316 +1 0.32134247 +1
Tl -1.43095794 +1 -1.66052018 +1 0.19411272 +1
Tl -1.49768303 +1 -5.25583195 +1 0.14285088 +1
Tl 0.36160651 +1 3.82353910 +1 -2.32542183 +1
Tl 0.27576625 +1 0.22295417 +1 -2.36995484 +1
Cl 5.48683251 +1 5.51059074 +1 2.15907513 +1
Cl 3.60346725 +1 0.15385165 +1 -0.28740930 +1
Cl 3.71832562 +1 3.82278355 +1 -0.24282170 +1
Cl 5.36094676 +1 -1.69776713 +1 2.01172988 +1
Cl 3.70685372 +1 0.04378996 +1 4.68005869 +1
Cl 2.07051919 +1 5.55225259 +1 2.41545122 +1
Cl 1.94690817 +1 -1.66411435 +1 2.27243226 +1
Cl 3.82478817 +1 3.69746455 +1 4.72353896 +1
Cl 5.41775280 +1 1.89405211 +1 2.06212444 +1
Cl 3.79133771 +1 7.44150539 +1 -0.17620334 +1
Cl 7.20426926 +1 7.37014791 +1 -0.43379008 +1
Cl 2.00543829 +1 1.95741743 +1 2.35985526 +1
Tl 3.74953011 +1 3.72516397 +1 2.23894580 +1
Tl 3.67666374 +1 0.12589965 +1 2.19847050 +1
Tl 5.53946258 +1 9.20724346 +1 -0.26753901 +1
Tl 5.45620686 +1 5.60568202 +1 -0.32233916 +1
Cl 3.63633865 +1 0.21981428 +1 -5.12056442 +1
Cl 1.77840496 +1 -5.11691056 +1 -7.57614291 +1
Cl 1.87621324 +1 -1.48254789 +1 -7.52663427 +1
Cl 3.52658797 +1 -6.98603758 +1 -5.27585977 +1
Cl 1.85403832 +1 -5.25632059 +1 -2.60748413 +1
Cl 0.22309967 +1 0.25822063 +1 -4.85866659 +1
Cl 0.10518884 +1 -6.95951303 +1 -5.01751615 +1
Cl 1.96084667 +1 -1.59753918 +1 -2.55590396 +1
Cl 3.57791388 +1 -3.39826930 +1 -5.18417323 +1
Cl 1.93841953 +1 2.15232082 +1 -7.44867575 +1
Cl 5.35049991 +1 2.07408064 +1 -7.73331730 +1
Cl 0.16467096 +1 -3.34073963 +1 -4.92010784 +1
Tl 1.90261837 +1 -1.56865780 +1 -5.04341358 +1
Tl 1.83560600 +1 -5.17003611 +1 -5.08989798 +1
Tl 3.68909028 +1 3.91358296 +1 -7.55433422 +1
Tl 3.60012132 +1 0.31364991 +1 -7.60419178 +1
Cl 8.81981930 +1 5.60141544 +1 -3.07297725 +1
Cl 6.94052918 +1 0.24323466 +1 -5.51964701 +1
Cl 7.05184982 +1 3.91096059 +1 -5.47863514 +1
Cl 8.69559863 +1 -1.61252941 +1 -3.21692301 +1
Cl 7.02916156 +1 0.13073676 +1 -0.55023304 +1
Cl 5.39717618 +1 5.63464324 +1 -2.81100819 +1
Cl 5.27349010 +1 -1.56760467 +1 -2.95806968 +1
Cl 7.14450957 +1 3.78713144 +1 -0.50952257 +1
Cl 8.75327219 +1 1.98312066 +1 -3.15751154 +1
Cl 7.11783960 +1 7.53167020 +1 -5.40002443 +1
Cl 10.53603798 +1 7.45764339 +1 -5.67596489 +1
Cl 5.34264182 +1 2.04537392 +1 -2.88345587 +1
Tl 7.08404237 +1 3.81615992 +1 -2.99591956 +1
Tl 7.01348574 +1 0.21321362 +1 -3.03275839 +1
Tl 8.87123246 +1 9.29226402 +1 -5.49539738 +1
Tl 8.78537395 +1 5.69830603 +1 -5.55489568 +1
Tv 10.30745492 +1 10.71677265 +1 4.09232206 +1
Tv 0.23926820 +1 10.86754637 +1 0.20674780 +1
Tv 6.64856392 +1 0.17870273 +1 -10.45930516 +1