SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 00:09:01 2021
No. of days remaining = 365
Empirical Formula: F81 Ta27 = 108 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum(iii) trifluoride (TaF3) (ICSD 542010)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -8881.25617 KCAL/MOL = -37159.17583 KJ/MOL
H.o.F. per unit cell = -328.93541 KCAL, for 27 unit cells, unit cell = F3 Ta1
TOTAL ENERGY = -41059.15613 EV
ELECTRONIC ENERGY = -112673896.69171 EV
CORE-CORE REPULSION = 112632837.53558 EV
VOLUME OF UNIT CELL = 62.699 CUBIC ANGSTROMS
DENSITY = 6.302 GRAMS/CC
A = 3.973 ANGSTROMS
B = 3.972 ANGSTROMS
C = 3.973 ANGSTROMS
ALPHA = 90.523 DEGREES
BETA = 89.555 DEGREES
GAMMA = 90.509 DEGREES
VOLUME OF CLUSTER = 1692.86826 ANGSTROMS**3 = 1019.468 CM**3/MOLE
GRADIENT NORM = 4.22087 = 0.40615 PER ATOM
NO. OF FILLED LEVELS = 351
IONIZATION POTENTIAL = 5.575305 EV
HOMO LUMO ENERGIES (EV) = -5.575 1.519
MOLECULAR WEIGHT = 6424.4637
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.04 GPa
Tv( 110) Pressure: 0.05 GPa
Tv( 111) Pressure: 0.04 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 17 MINUTES AND 27.016 SECONDS
COMPUTATION TIME = 17 MINUTES AND 11.171 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum(iii) trifluoride (TaF3) (ICSD 542010)
F -0.00221239 +1 0.01456182 +1 0.15044210 +1
F -2.76214955 +1 -0.01581754 +1 0.12889096 +1
F -1.36472228 +1 0.81448962 +1 -2.16037077 +1
Ta -1.36400205 +1 -0.81974423 +1 -1.03018493 +1
F 2.81574524 +1 -1.61899217 +1 -2.15444483 +1
F 0.04173454 +1 -1.63573149 +1 -2.17230567 +1
F 1.44656448 +1 -0.81742482 +1 -4.45454018 +1
Ta 1.44166507 +1 -2.45023035 +1 -3.32247809 +1
F 5.62075924 +1 -3.24862022 +1 -4.45874497 +1
F 2.84446932 +1 -3.26578352 +1 -4.46790346 +1
F 4.24419771 +1 -2.46023818 +1 -6.76169222 +1
Ta 4.24275103 +1 -4.08511305 +1 -5.61817001 +1
F 0.01195395 +1 3.27620625 +1 -2.13968410 +1
F -2.77185444 +1 3.24446812 +1 -2.15129470 +1
F -1.36577214 +1 4.06793254 +1 -4.43768942 +1
Ta -1.36537123 +1 2.44051173 +1 -3.30060098 +1
F 2.82676490 +1 1.64919575 +1 -4.43649553 +1
F 0.04338076 +1 1.62449786 +1 -4.43888819 +1
F 1.44430661 +1 2.43309380 +1 -6.73587239 +1
Ta 1.44387969 +1 0.81192560 +1 -5.58952416 +1
F 5.61892040 +1 -0.00058788 +1 -6.74715843 +1
F 2.84014562 +1 -0.00867690 +1 -6.73932199 +1
F 4.23484394 +1 0.79099085 +1 -9.04186366 +1
Ta 4.22952060 +1 -0.83187172 +1 -7.89764350 +1
F 0.00620956 +1 6.52124666 +1 -4.43503934 +1
F -2.77293089 +1 6.48496832 +1 -4.44710091 +1
F -1.37577105 +1 7.33399742 +1 -6.69679375 +1
Ta -1.36711904 +1 5.68006259 +1 -5.59789172 +1
F 2.81531723 +1 4.89251294 +1 -6.72613708 +1
F 0.03645877 +1 4.86974615 +1 -6.74526190 +1
F 1.43335419 +1 5.70101342 +1 -8.99292022 +1
Ta 1.44105118 +1 4.05109465 +1 -7.88764299 +1
F 5.60666867 +1 3.26165839 +1 -9.03139867 +1
F 2.83735072 +1 3.23271328 +1 -9.03761454 +1
F 4.23081015 +1 4.06348130 +1 -11.29273718 +1
Ta 4.23427391 +1 2.41201090 +1 -10.18928151 +1
F -2.78581170 +1 -1.63454582 +1 -2.15322576 +1
F -5.59086943 +1 -1.63699833 +1 -2.15379570 +1
F -4.18512212 +1 -0.80983576 +1 -4.44282118 +1
Ta -4.18756915 +1 -2.43963528 +1 -3.30635885 +1
F 0.02813308 +1 -3.26240535 +1 -4.45751854 +1
F -2.78495883 +1 -3.25829586 +1 -4.45175521 +1
F -1.37578569 +1 -2.44147919 +1 -6.73883047 +1
Ta -1.38207130 +1 -4.06896592 +1 -5.59926546 +1
F 2.83580267 +1 -4.89852370 +1 -6.76097053 +1
F 0.01847302 +1 -4.88823601 +1 -6.74608558 +1
F 1.41958856 +1 -4.07960982 +1 -9.04733561 +1
Ta 1.41890549 +1 -5.70037973 +1 -7.89770624 +1
F -2.77706178 +1 1.63156836 +1 -4.44035467 +1
F -5.59130229 +1 1.61783123 +1 -4.44039485 +1
F -4.18604245 +1 2.43947116 +1 -6.72595506 +1
Ta -4.18001255 +1 0.81532578 +1 -5.58421363 +1
F 0.03817535 +1 -0.00050931 +1 -6.73417302 +1
F -2.77573238 +1 0.00071406 +1 -6.72971800 +1
F -1.37399290 +1 0.81014525 +1 -9.01850647 +1
Ta -1.37042169 +1 -0.81194083 +1 -7.87386816 +1
F 2.83050129 +1 -1.64627720 +1 -9.04849762 +1
F 0.02229629 +1 -1.63126864 +1 -9.02953067 +1
F 1.41770445 +1 -0.82903091 +1 -11.32927890 +1
Ta 1.41490979 +1 -2.45173494 +1 -10.18495371 +1
F -2.77909416 +1 4.87558781 +1 -6.73954619 +1
F -5.58853663 +1 4.86956778 +1 -6.73205927 +1
F -4.19945096 +1 5.71375504 +1 -8.97349488 +1
Ta -4.18501201 +1 4.05692265 +1 -7.87890163 +1
F 0.03201191 +1 3.24038700 +1 -9.02871499 +1
F -2.78182455 +1 3.24515960 +1 -9.02663058 +1
F -1.39046957 +1 4.08431712 +1 -11.26666425 +1
Ta -1.37666640 +1 2.42899108 +1 -10.16923811 +1
F 2.82900675 +1 1.60774132 +1 -11.33889269 +1
F 0.02183192 +1 1.62029368 +1 -11.32450445 +1
F 1.40783021 +1 2.44383693 +1 -13.57876202 +1
Ta 1.41678146 +1 0.79396016 +1 -12.47402592 +1
F -5.59635175 +1 -3.25931738 +1 -4.44165058 +1
F -8.39370849 +1 -3.26683838 +1 -4.45473866 +1
F -6.98717260 +1 -2.44458652 +1 -6.74096578 +1
Ta -6.98845331 +1 -4.07266440 +1 -5.60249257 +1
F -2.78141561 +1 -4.88835011 +1 -6.74667911 +1
F -5.58833268 +1 -4.89216917 +1 -6.75078433 +1
F -4.17644859 +1 -4.07226612 +1 -9.04251512 +1
Ta -4.18308290 +1 -5.69729864 +1 -7.89917800 +1
F 0.02559930 +1 -6.52640677 +1 -9.04758442 +1
F -2.78926418 +1 -6.52435642 +1 -9.04840742 +1
F -1.38265908 +1 -5.71439936 +1 -11.34769659 +1
Ta -1.38216475 +1 -7.33232387 +1 -10.19464230 +1
F -5.58140342 +1 0.00061453 +1 -6.73229724 +1
F -8.39012403 +1 -0.01830058 +1 -6.74354234 +1
F -6.98946685 +1 0.80639348 +1 -9.02219110 +1
Ta -6.97619502 +1 -0.82048312 +1 -7.88414511 +1
F -2.76375879 +1 -1.62746017 +1 -9.03126701 +1
F -5.57728477 +1 -1.63550538 +1 -9.03599507 +1
F -4.17828946 +1 -0.82019063 +1 -11.32130404 +1
Ta -4.16678603 +1 -2.44251643 +1 -10.17757125 +1
F 0.02611367 +1 -3.26994009 +1 -11.34508751 +1
F -2.78023657 +1 -3.26689186 +1 -11.33704172 +1
F -1.38702915 +1 -2.46551671 +1 -13.63200562 +1
Ta -1.38130799 +1 -4.08669392 +1 -12.48548662 +1
F -5.59108464 +1 3.24761278 +1 -9.02432772 +1
F -8.40393521 +1 3.24136220 +1 -9.03646833 +1
F -7.00464205 +1 4.08314923 +1 -11.26626591 +1
Ta -6.99117211 +1 2.42705272 +1 -10.17080293 +1
F -2.77600257 +1 1.61685438 +1 -11.32078546 +1
F -5.58857016 +1 1.61899439 +1 -11.32278200 +1
F -4.19581415 +1 2.45343187 +1 -13.57004572 +1
Ta -4.18283556 +1 0.80391374 +1 -12.46463659 +1
F 0.01975420 +1 -0.01830017 +1 -13.62843798 +1
F -2.78621365 +1 -0.00996621 +1 -13.61902746 +1
F -1.39912511 +1 0.81054176 +1 -15.87789499 +1
Ta -1.38983056 +1 -0.83505507 +1 -14.76665660 +1
Tv 8.41633961 +1 -4.87534780 +1 -6.89087121 +1
Tv -0.02374924 +1 9.80056111 +1 -6.77998284 +1
Tv -8.37435443 +1 -4.92744615 +1 -6.90209798 +1