SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 12:37:24 2021
No. of days remaining = 365
Empirical Formula: Os16 F96 = 112 atoms
RELSCF=100 MERS=(2,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium(vi) hexafluoride (OsF6)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -187.16781 KCAL/MOL = -783.11010 KJ/MOL
H.o.F. per unit cell = -11.69799 KCAL, for 16 unit cells, unit cell = Os1 F6
TOTAL ENERGY = -50587.52330 EV
ELECTRONIC ENERGY = -138650923.82210 EV
CORE-CORE REPULSION = 138600336.29880 EV
VOLUME OF UNIT CELL = 1044.999 CUBIC ANGSTROMS
DENSITY = 3.867 GRAMS/CC
A = 5.577 ANGSTROMS
B = 9.749 ANGSTROMS
C = 19.493 ANGSTROMS
ALPHA = 80.487 DEGREES
BETA = 89.155 DEGREES
GAMMA = 90.557 DEGREES
VOLUME OF CLUSTER = 2089.99701 ANGSTROMS**3 = 1258.625 CM**3/MOLE
GRADIENT NORM = 4.92995 = 0.46584 PER ATOM
(SZ) = 0.000000
(S**2) = 15.957930
NO. OF ALPHA ELECTRONS = 400
NO. OF BETA ELECTRONS = 400
IONIZATION POTENTIAL = 11.543984 EV
ALPHA SOMO LUMO (EV) = -11.544 -3.334
BETA SOMO LUMO (EV) = -11.576 -3.421
MOLECULAR WEIGHT = 4867.0464
Pressure required to constrain translation vectors
Tv( 113) Pressure: -0.01 GPa
Tv( 114) Pressure: 0.01 GPa
Tv( 115) Pressure: 0.00 GPa
SCF CALCULATIONS = 75
WALL-CLOCK TIME = 39 MINUTES AND 16.336 SECONDS
COMPUTATION TIME = 38 MINUTES AND 37.931 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(2,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium(vi) hexafluoride (OsF6)
Os -0.82578093 +1 0.01437932 +1 0.10054412 +1
Os -3.31651122 +1 -2.88906499 +1 3.83881828 +1
Os -0.73814457 +1 -5.28637552 +1 -0.29961722 +1
F -5.16794611 +1 -1.98558503 +1 -3.40663494 +1
F 0.77272985 +1 0.47253652 +1 0.90720226 +1
F -1.64743774 +1 -3.37577974 +1 3.13046334 +1
F -2.34217705 +1 -5.75133894 +1 -1.09365329 +1
F -3.04910524 +1 -0.85177430 +1 -3.51892326 +1
F -1.48755658 +1 -0.64788305 +1 1.71773377 +1
F -4.06237176 +1 -2.13158174 +1 2.30618003 +1
F 0.05517097 +1 -6.83101246 +1 -0.97648809 +1
F -3.94882718 +1 -4.54425661 +1 3.32320735 +1
F -0.11218052 +1 -4.60914150 +1 -1.92619519 +1
F -3.01193997 +1 -3.30005530 +1 -2.59567462 +1
F -1.64755543 +1 1.55484993 +1 0.75064171 +1
F -1.95169885 +1 -3.02935859 +1 -4.98882251 +1
F -2.40282789 +1 -0.45402699 +1 -0.74216759 +1
F -4.99543865 +1 -2.42949268 +1 4.53995317 +1
F 0.85210675 +1 -4.82710960 +1 0.52121467 +1
F -4.11024414 +1 -1.70265565 +1 -5.76074654 +1
F -0.02098724 +1 -1.53270581 +1 -0.57116052 +1
F -2.68497062 +1 -1.23799464 +1 4.37096425 +1
F -1.36173237 +1 -5.96775946 +1 1.32789966 +1
F -2.56912466 +1 -3.63642496 +1 5.37273239 +1
F -1.54533175 +1 -3.74496928 +1 0.37464888 +1
F -4.06739665 +1 -4.16611124 +1 -4.88755622 +1
F -0.17971001 +1 0.69971988 +1 -1.51792600 +1
Os -3.55566288 +1 -2.51605632 +1 -4.18642528 +1
Os 4.72117554 +1 0.01458025 +1 0.14666306 +1
Os 2.25372547 +1 -2.88102264 +1 3.94437712 +1
Os 4.83960568 +1 -5.30393033 +1 -0.28413105 +1
F 0.44868169 +1 -1.96966670 +1 -3.33083338 +1
F 6.29736381 +1 0.46276154 +1 1.00105327 +1
F 3.88762457 +1 -3.42151612 +1 3.20029528 +1
F 3.24731205 +1 -5.74337833 +1 -1.11694349 +1
F 2.57076706 +1 -0.84471280 +1 -3.54465658 +1
F 4.02036001 +1 -0.67291307 +1 1.73588887 +1
F 1.50234724 +1 -2.07464540 +1 2.43848034 +1
F 5.64878373 +1 -6.84277115 +1 -0.95657180 +1
F 1.52645696 +1 -4.49346720 +1 3.41414515 +1
F 5.51404201 +1 -4.61138641 +1 -1.88343599 +1
F 2.65575028 +1 -3.30319291 +1 -2.58280316 +1
F 3.87301800 +1 1.54457250 +1 0.78744023 +1
F 3.62645646 +1 -3.05320822 +1 -4.97423886 +1
F 3.16715799 +1 -0.44129696 +1 -0.74622207 +1
F 0.61876326 +1 -2.35205048 +1 4.69247291 +1
F 6.40649659 +1 -4.86141862 +1 0.59022383 +1
F 1.41522057 +1 -1.73606505 +1 -5.70513549 +1
F 5.54651751 +1 -1.52353065 +1 -0.52055406 +1
F 2.99452571 +1 -1.28255908 +1 4.49483894 +1
F 4.16774555 +1 -6.00282833 +1 1.31644725 +1
F 2.99426128 +1 -3.69750829 +1 5.44917936 +1
F 4.01734365 +1 -3.76872297 +1 0.38780238 +1
F 1.50007654 +1 -4.19095670 +1 -4.78108652 +1
F 5.41534915 +1 0.72086406 +1 -1.44171136 +1
Os 2.03806194 +1 -2.52419336 +1 -4.14539942 +1
Os -0.53057240 +1 4.86012872 +1 8.47864844 +1
Os -3.21451836 +1 2.04367453 +1 12.27729126 +1
Os -0.47119826 +1 -0.45475381 +1 8.10519055 +1
F -5.17370797 +1 2.94416390 +1 4.94579767 +1
F 1.08642037 +1 5.29746630 +1 9.26253326 +1
F -1.58168667 +1 1.51372249 +1 11.54509050 +1
F -2.04763255 +1 -0.93686810 +1 7.27003589 +1
F -2.80112405 +1 4.05341853 +1 4.81865893 +1
F -1.15911997 +1 4.18889634 +1 10.10623276 +1
F -3.74864253 +1 2.89502417 +1 10.71635807 +1
F 0.38108077 +1 -1.97652231 +1 7.44953595 +1
F -3.70620608 +1 0.37438333 +1 11.61459849 +1
F 0.19404398 +1 0.23847180 +1 6.50270446 +1
F -2.78910193 +1 1.62055273 +1 5.73523494 +1
F -1.29408924 +1 6.41582950 +1 9.16543017 +1
F -1.85037304 +1 1.97828249 +1 3.50127239 +1
F -2.13226286 +1 4.42773401 +1 7.66513170 +1
F -4.84813793 +1 2.53899880 +1 13.02802109 +1
F 1.09398954 +1 0.02961494 +1 8.96138818 +1
F -4.22814996 +1 3.29548960 +1 2.72867616 +1
F 0.24687577 +1 3.30286833 +1 7.80297256 +1
F -2.72184034 +1 3.70051964 +1 12.97658993 +1
F -1.12154371 +1 -1.16165313 +1 9.71200580 +1
F -2.68156538 +1 1.19007018 +1 13.84035863 +1
F -1.30971678 +1 1.06919060 +1 8.78739272 +1
F -4.22482930 +1 0.86323619 +1 3.62783409 +1
F 0.09749058 +1 5.53525860 +1 6.85098488 +1
Os -3.51031903 +1 2.45442737 +1 4.23002566 +1
Os 5.02753975 +1 4.86005849 +1 8.54745031 +1
Os 2.32236441 +1 2.03233557 +1 12.33141140 +1
Os 5.09874307 +1 -0.42846690 +1 8.10309797 +1
F 0.46432667 +1 2.99277690 +1 5.06355034 +1
F 6.60742654 +1 5.29179870 +1 9.40505467 +1
F 3.91199924 +1 1.46321663 +1 11.53452644 +1
F 3.51668448 +1 -0.92889739 +1 7.28874029 +1
F 2.73173568 +1 4.10048246 +1 4.79779726 +1
F 4.33113762 +1 4.15811111 +1 10.13331276 +1
F 1.73077578 +1 2.89300644 +1 10.79509270 +1
F 5.97445827 +1 -1.94749911 +1 7.47143136 +1
F 1.75706607 +1 0.37480723 +1 11.70210765 +1
F 5.76134404 +1 0.25670663 +1 6.49664628 +1
F 2.84111796 +1 1.66124979 +1 5.80189967 +1
F 4.21061379 +1 6.39780502 +1 9.21195019 +1
F 3.72162861 +1 1.92682276 +1 3.52157262 +1
F 3.46737213 +1 4.43265133 +1 7.65342597 +1
F 0.73976392 +1 2.57590011 +1 13.15684495 +1
F 6.65407098 +1 0.08338179 +1 8.96044625 +1
F 1.33521956 +1 3.21300687 +1 2.77431519 +1
F 5.84656171 +1 3.31792472 +1 7.88279448 +1
F 2.89550503 +1 3.67515073 +1 12.99403540 +1
F 4.45701883 +1 -1.12770065 +1 9.71661220 +1
F 2.91254924 +1 1.16270566 +1 13.86493462 +1
F 4.24022405 +1 1.09575617 +1 8.76031734 +1
F 1.44182812 +1 0.79729959 +1 3.76599035 +1
F 5.73115136 +1 5.56334937 +1 6.96308042 +1
Os 2.08832605 +1 2.44622505 +1 4.29150333 +1
Tv 11.14911647 +1 0.23532773 +1 0.18717575 +1
Tv -0.22955601 +1 9.11867884 +1 -3.44117976 +1
Tv -0.20218171 +1 9.79798673 +1 16.85028939 +1