SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 00:27:29 2021
No. of days remaining = 365
Empirical Formula: Br80 Ta16 = 96 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum(v) pentabromide (TaBr5) (ICSD 1301641)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2610.39073 KCAL/MOL = -10921.87481 KJ/MOL
H.o.F. per unit cell = -163.14942 KCAL, for 16 unit cells, unit cell = Br5 Ta1
TOTAL ENERGY = -19759.74214 EV
ELECTRONIC ENERGY = -72261703.70405 EV
CORE-CORE REPULSION = 72241943.96191 EV
VOLUME OF UNIT CELL = 1640.165 CUBIC ANGSTROMS
DENSITY = 4.701 GRAMS/CC
A = 6.463 ANGSTROMS
B = 19.092 ANGSTROMS
C = 13.305 ANGSTROMS
ALPHA = 90.034 DEGREES
BETA = 87.761 DEGREES
GAMMA = 91.327 DEGREES
VOLUME OF CLUSTER = 3280.33002 ANGSTROMS**3 = 1975.460 CM**3/MOLE
GRADIENT NORM = 139.43081 = 14.23060 PER ATOM
NO. OF FILLED LEVELS = 320
IONIZATION POTENTIAL = 8.756116 EV
HOMO LUMO ENERGIES (EV) = -8.756 -2.660
MOLECULAR WEIGHT = 9287.4864
Pressure required to constrain translation vectors
Tv( 97) Pressure: 1.26 GPa
Tv( 98) Pressure: -1.05 GPa
Tv( 99) Pressure: 1.10 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 28 MINUTES AND 4.734 SECONDS
COMPUTATION TIME = 27 MINUTES AND 36.644 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum(v) pentabromide (TaBr5) (ICSD 1301641)
Br -0.13690768 +1 -0.00479687 +1 -0.11453249 +1
Br -4.12991145 +1 -6.42129528 +1 -1.70651985 +1
Br -5.16117465 +1 7.17796266 +1 4.44815231 +1
Br -9.24216804 +1 0.69642305 +1 2.97086956 +1
Br -3.61841121 +1 4.08135215 +1 3.67408574 +1
Br -11.08249673 +1 3.68212455 +1 3.80581494 +1
Br 1.70744959 +1 -3.15251964 +1 -0.54125308 +1
Br -5.69830508 +1 -3.29174183 +1 -1.23034602 +1
Br -5.71961381 +1 10.36089775 +1 1.80965140 +1
Br -7.37857240 +1 -0.41831904 +1 -0.34747333 +1
Br -2.02066369 +1 1.04305382 +1 3.47960343 +1
Br -3.34909189 +1 -8.28590622 +1 -5.29443536 +1
Br 1.59832270 +1 -5.60311366 +1 1.89902183 +1
Br -7.17575287 +1 -1.52643367 +1 -3.79689307 +1
Br -1.90975860 +1 3.47229202 +1 0.73024759 +1
Br -10.97992897 +1 6.31763725 +1 0.80392370 +1
Ta -4.00037987 +1 8.88662630 +1 2.87216343 +1
Ta -7.27053861 +1 1.90345457 +1 -1.26156853 +1
Ta -1.98037864 +1 -0.59989508 +1 1.60497682 +1
Ta -5.17928607 +1 -7.31647797 +1 -3.88569118 +1
Ta 0.00012381 +1 -5.03607993 +1 -0.07551017 +1
Ta -8.07115486 +1 -3.46690981 +1 -2.26033297 +1
Ta -1.19097584 +1 4.60104908 +1 2.98935853 +1
Ta -9.22463141 +1 6.63741769 +1 -1.09349534 +1
Br -1.62962272 +1 9.54857384 +1 2.12922219 +1
Br -5.64561602 +1 3.33782767 +1 0.12109288 +1
Br -3.71414166 +1 -2.45924894 +1 2.05625762 +1
Br 4.02821988 +1 -2.91109537 +1 2.79366506 +1
Br -1.80996765 +1 -5.61288307 +1 1.68266295 +1
Br 2.28773922 +1 0.22535097 +1 3.59363543 +1
Br -0.05304897 +1 6.29834211 +1 1.39179454 +1
Br -7.56732198 +1 6.40622168 +1 0.89730176 +1
Br -9.91740589 +1 -2.93725895 +1 -0.61301111 +1
Br -0.04341591 +1 -6.82166956 +1 -1.84142902 +1
Br -9.06004265 +1 8.96882267 +1 -2.03505291 +1
Br 0.52526225 +1 3.35072055 +1 4.36103275 +1
Br -5.47525657 +1 2.14478016 +1 -3.11970112 +1
Br -3.27078932 +1 9.95605855 +1 5.12369472 +1
Br -6.07043584 +1 -9.16816561 +1 -2.32056895 +1
Br -3.59275514 +1 0.01122452 +1 -0.34288538 +1
Br -3.59177725 +1 6.78171123 +1 1.38463364 +1
Br -9.09726820 +1 3.25823217 +1 0.02982768 +1
Br -0.26963388 +1 -2.41576906 +1 2.35058237 +1
Br -5.97207023 +1 -5.97606938 +1 2.10333558 +1
Br -1.57577982 +1 6.74365257 +1 4.39796121 +1
Br -7.62551525 +1 3.74559147 +1 4.05655448 +1
Br -1.73633485 +1 -3.24183167 +1 -0.79663034 +1
Br 3.93722739 +1 0.20780209 +1 -0.10710304 +1
Br 0.11453391 +1 1.31549496 +1 -6.26059479 +1
Br -3.69613904 +1 -4.88871518 +1 -7.93045290 +1
Br -4.99852766 +1 8.56639810 +1 -1.75957565 +1
Br -8.93338771 +1 2.15495528 +1 -3.23606007 +1
Br -3.42357688 +1 5.44198758 +1 -2.44158281 +1
Br -10.81642139 +1 5.13034472 +1 -2.44879733 +1
Br 1.94895683 +1 -1.79164024 +1 -6.67874847 +1
Br -5.51008642 +1 -1.94354340 +1 -7.07045023 +1
Br -5.58110824 +1 11.63431397 +1 -4.37639192 +1
Br -7.18680227 +1 1.09587100 +1 -6.41089836 +1
Br -1.71414337 +1 2.46011895 +1 -2.69318716 +1
Br -3.55950651 +1 -5.88090181 +1 -11.19027038 +1
Br 1.84383834 +1 -4.24271139 +1 -4.26293031 +1
Br -6.81143478 +1 0.93293406 +1 -9.89992086 +1
Br -1.73186759 +1 4.87381210 +1 -5.42963919 +1
Br -10.64277565 +1 7.82675188 +1 -5.41178658 +1
Ta -3.79264414 +1 10.24818434 +1 -3.28936135 +1
Ta -6.99858579 +1 3.37893144 +1 -7.47306409 +1
Ta -1.70095067 +1 0.75493364 +1 -4.51054519 +1
Ta -5.38871802 +1 -6.24796044 +1 -9.36979752 +1
Ta 0.21736677 +1 -3.65800952 +1 -6.23264126 +1
Ta -7.05821017 +1 -1.44999176 +1 -9.06503878 +1
Ta -0.98913025 +1 5.98600013 +1 -3.18636330 +1
Ta -8.82679813 +1 8.23916397 +1 -7.26529547 +1
Br -1.37033252 +1 10.87978804 +1 -3.99614254 +1
Br -5.42066061 +1 4.67908274 +1 -5.95374534 +1
Br -3.42212133 +1 -1.10050893 +1 -4.00175591 +1
Br 4.13395874 +1 -1.37669127 +1 -3.32036160 +1
Br -1.56727093 +1 -4.25062662 +1 -4.46054212 +1
Br 2.61666473 +1 1.84753297 +1 -2.81312583 +1
Br 0.19535944 +1 7.63325031 +1 -4.76746193 +1
Br -7.22855059 +1 7.92345025 +1 -5.19251846 +1
Br -8.96913447 +1 -1.86781078 +1 -7.32733304 +1
Br 0.12545679 +1 -5.35454132 +1 -8.09684728 +1
Br -8.83517868 +1 10.54119514 +1 -8.27048707 +1
Br 0.89135547 +1 4.80747974 +1 -2.01730702 +1
Br -5.10194361 +1 3.85995800 +1 -9.25285093 +1
Br -3.05919849 +1 11.30396899 +1 -1.03411716 +1
Br -5.43593940 +1 -8.63009170 +1 -8.58922189 +1
Br -3.35378941 +1 1.34832865 +1 -6.43019773 +1
Br -3.34967119 +1 8.14809215 +1 -4.76650687 +1
Br -8.82675164 +1 4.73221716 +1 -6.23903944 +1
Br 0.01837916 +1 -1.07609448 +1 -3.78076181 +1
Br -5.53171988 +1 -4.77876541 +1 -4.41195428 +1
Br -1.38029744 +1 8.11951065 +1 -1.76048985 +1
Br -7.36657089 +1 5.30762319 +1 -2.32675460 +1
Br -1.50369231 +1 -1.86453878 +1 -6.92704717 +1
Br 4.47861669 +1 1.30745806 +1 -6.41580526 +1
Tv 0.67458925 +1 3.19077536 +1 -12.50865022 +1
Tv 9.17468423 +1 -16.42661837 +1 -3.23836752 +1
Tv 11.65815806 +1 6.19106602 +1 1.67088309 +1