SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 12:08:50 2021
No. of days remaining = 365
Empirical Formula: Os16 F80 = 96 atoms
LET MERS=(2,1,1) UHF MS=24 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium(v) pentafluoride (OsF5) (ICSD14117)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -600.65822 KCAL/MOL = -2513.15400 KJ/MOL
H.o.F. per unit cell = -37.54114 KCAL, for 16 unit cells, unit cell = Os1 F5
TOTAL ENERGY = -43189.92619 EV
ELECTRONIC ENERGY = -65898507.43966 EV
CORE-CORE REPULSION = 65855317.51347 EV
VOLUME OF UNIT CELL = 1103.036 CUBIC ANGSTROMS
DENSITY = 3.435 GRAMS/CC
A = 5.281 ANGSTROMS
B = 14.532 ANGSTROMS
C = 14.564 ANGSTROMS
ALPHA = 99.178 DEGREES
BETA = 89.117 DEGREES
GAMMA = 88.823 DEGREES
VOLUME OF CLUSTER = 2206.07233 ANGSTROMS**3 = 1328.527 CM**3/MOLE
GRADIENT NORM = 91.63767 = 9.35273 PER ATOM
(SZ) = 24.000000
(S**2) = 601.074043
NO. OF ALPHA ELECTRONS = 368
NO. OF BETA ELECTRONS = 320
IONIZATION POTENTIAL = 11.254470 EV
ALPHA SOMO LUMO (EV) = -11.254 -2.387
BETA SOMO LUMO (EV) = -13.325 -1.614
MOLECULAR WEIGHT = 4563.0720
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.02 GPa
Tv( 98) Pressure: -0.01 GPa
Tv( 99) Pressure: -0.01 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 12 MINUTES AND 13.863 SECONDS
COMPUTATION TIME = 12 MINUTES AND 2.479 SECONDS
FINAL GEOMETRY OBTAINED
LET MERS=(2,1,1) UHF MS=24 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium(v) pentafluoride (OsF5) (ICSD14117)
Os 0.11127488 +1 -0.55632720 +1 -0.95439363 +1
Os 2.57499560 +1 1.83972093 +1 5.60812549 +1
Os -6.92643912 +1 2.64057076 +1 -6.13294278 +1
Os -9.10538938 +1 5.46991783 +1 -1.90129757 +1
Os 4.76578585 +1 -0.83042376 +1 1.36495770 +1
Os -2.29352902 +1 2.71439010 +1 -4.08821733 +1
Os -2.02163991 +1 2.12566648 +1 3.30060810 +1
F -7.30923041 +1 4.97618343 +1 -1.64642557 +1
F 3.61908298 +1 0.12412932 +1 2.52853529 +1
F -4.08648742 +1 3.24636165 +1 -4.32152251 +1
F -0.88327132 +1 1.15723028 +1 2.14293450 +1
F -5.69228891 +1 6.37035840 +1 1.14920036 +1
F 4.24810258 +1 1.12128465 +1 6.09683843 +1
F -5.53241812 +1 1.85071453 +1 -7.08806521 +1
F -1.59460162 +1 0.09338018 +1 -1.41039978 +1
F -10.81053857 +1 6.09286140 +1 -2.42492890 +1
F 5.87365291 +1 -1.78100056 +1 0.16435415 +1
F -0.60271290 +1 2.04872899 +1 -3.58641197 +1
F -3.10240925 +1 3.09212004 +1 4.50828027 +1
F -9.57500815 +1 5.32133858 +1 -0.04458298 +1
F 6.26011896 +1 -0.28502818 +1 2.43665235 +1
F -1.81312963 +1 2.94611088 +1 -5.93261420 +1
F -3.50767998 +1 1.60795032 +1 2.21124296 +1
F -2.93447704 +1 6.09756673 +1 1.27729290 +1
F 1.92434269 +1 1.78283783 +1 7.42892340 +1
F -8.25869037 +1 2.03641623 +1 -7.32175277 +1
F 0.73847093 +1 -0.43637448 +1 -2.76695306 +1
F -3.24962463 +1 4.49845429 +1 -1.00968877 +1
F 0.91184261 +1 2.46843473 +1 4.97259264 +1
F -8.12610409 +1 3.57865411 +1 -4.99102811 +1
F 1.79805169 +1 -1.14085876 +1 -0.33022341 +1
F -4.24059634 +1 7.01445708 +1 -0.95010702 +1
F 1.96963395 +1 0.08933345 +1 5.24197476 +1
F -7.04586600 +1 1.08659965 +1 -5.03775234 +1
F 0.65548763 +1 1.20606317 +1 -0.56440261 +1
F -9.60945440 +1 3.68067282 +1 -2.21164413 +1
F 4.85277686 +1 0.70254284 +1 0.27261727 +1
F -1.75998777 +1 4.47553606 +1 -3.68421470 +1
F -2.14093268 +1 0.58574341 +1 4.38217166 +1
F -8.58794407 +1 7.26261697 +1 -1.61979282 +1
F 4.51071776 +1 -2.41004260 +1 2.36767080 +1
F -2.83028426 +1 0.94525179 +1 -4.45634342 +1
F -1.73900504 +1 3.70533049 +1 2.30739113 +1
F -4.59156730 +1 3.92429628 +1 1.18501591 +1
F 3.17600196 +1 3.61303455 +1 5.85399923 +1
F -6.68229891 +1 4.25545930 +1 -7.14886265 +1
F -0.40784010 +1 -2.34680762 +1 -1.22930230 +1
Os -4.36079273 +1 5.48993298 +1 0.15141429 +1
Os 3.44915989 +1 3.38534778 +1 -2.37688309 +1
Os 5.89272894 +1 5.75756416 +1 4.19223227 +1
Os -3.63211143 +1 6.58763925 +1 -7.57278918 +1
Os -5.75678854 +1 9.39113862 +1 -3.33349565 +1
Os 8.04537990 +1 3.09608298 +1 -0.09715218 +1
Os 1.04612942 +1 6.64219239 +1 -5.54060836 +1
Os 1.24931638 +1 6.05438957 +1 1.87183720 +1
F -3.95542187 +1 8.88254765 +1 -3.08773017 +1
F 6.91129969 +1 4.05430292 +1 1.08030316 +1
F -0.75113728 +1 7.19287796 +1 -5.73328531 +1
F 2.37195271 +1 5.10566059 +1 0.67978691 +1
F -2.42596786 +1 10.25367947 +1 -0.31808634 +1
F 7.58086341 +1 5.08243099 +1 4.72434108 +1
F -2.27779323 +1 5.74778274 +1 -8.55666429 +1
F 1.77605052 +1 4.09192986 +1 -2.88891294 +1
F -7.45886962 +1 10.03386928 +1 -3.83456168 +1
F 9.13326697 +1 2.14803116 +1 -1.29905719 +1
F 2.74733251 +1 5.97398853 +1 -5.08800493 +1
F 0.17632799 +1 6.98404811 +1 3.08181409 +1
F -6.24048849 +1 9.14490624 +1 -1.49061887 +1
F 9.56283833 +1 3.62437637 +1 0.96963979 +1
F 1.46218430 +1 6.83070308 +1 -7.40642500 +1
F -0.25267260 +1 5.52037963 +1 0.81193359 +1
F 0.33071071 +1 10.02354479 +1 -0.13014390 +1
F 5.20340811 +1 5.66613059 +1 5.98465968 +1
F -5.02519542 +1 5.99737528 +1 -8.70514875 +1
F 4.13967847 +1 3.46003492 +1 -4.17088644 +1
F 0.10423373 +1 8.50590366 +1 -2.47693160 +1
F 4.24186543 +1 6.34795928 +1 3.50884225 +1
F -4.76310496 +1 7.59259939 +1 -6.42407159 +1
F 5.10329295 +1 2.74714454 +1 -1.71489950 +1
F -0.94811934 +1 10.98713383 +1 -2.36848640 +1
F 5.35836751 +1 3.99827321 +1 3.80489393 +1
F -3.74860526 +1 5.12174197 +1 -6.49659478 +1
F 4.05018713 +1 5.13860162 +1 -1.98415452 +1
F -6.26167945 +1 7.62257013 +1 -3.73717802 +1
F 8.13774311 +1 4.63651445 +1 -1.17731467 +1
F 1.59807862 +1 8.41239911 +1 -5.19617272 +1
F 1.18060565 +1 4.50722271 +1 2.94314151 +1
F -5.24627312 +1 11.17100927 +1 -2.95648668 +1
F 7.78052536 +1 1.51002064 +1 0.89461000 +1
F 0.47107905 +1 4.87560977 +1 -5.85032689 +1
F 1.48708647 +1 7.63826674 +1 0.87287838 +1
F -1.29315036 +1 7.83486607 +1 -0.33492560 +1
F 6.42765872 +1 7.53770280 +1 4.46271520 +1
F -3.39597449 +1 8.17812679 +1 -8.60490267 +1
F 2.85230165 +1 1.58918565 +1 -2.65739147 +1
Os -1.05877859 +1 9.43063145 +1 -1.31154690 +1
Tv 6.48118050 +1 7.81818532 +1 -2.90515574 +1
Tv 10.49735463 +1 -9.50801036 +1 -3.25366935 +1
Tv 3.45501421 +1 2.60632964 +1 13.90618278 +1