SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:34:25 2021
No. of days remaining = 365
Empirical Formula: F48 Re8 = 56 atoms
UHF MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(vi) hexafluoride (ReF6) (ICSD 1211852)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2543.07260 KCAL/MOL = -10640.21576 KJ/MOL
H.o.F. per unit cell = -317.88408 KCAL, for 8 unit cells, unit cell = F6 Re1
TOTAL ENERGY = -24159.90347 EV
ELECTRONIC ENERGY = -76476150.33028 EV
CORE-CORE REPULSION = 76451990.42681 EV
VOLUME OF UNIT CELL = 285.305 CUBIC ANGSTROMS
DENSITY = 6.989 GRAMS/CC
A = 4.346 ANGSTROMS
B = 8.423 ANGSTROMS
C = 7.794 ANGSTROMS
ALPHA = 89.963 DEGREES
BETA = 90.113 DEGREES
GAMMA = 89.975 DEGREES
VOLUME OF CLUSTER = 570.60977 ANGSTROMS**3 = 343.629 CM**3/MOLE
GRADIENT NORM = 4.91759 = 0.65714 PER ATOM
(SZ) = 0.000000
(S**2) = 4.005002
NO. OF ALPHA ELECTRONS = 196
NO. OF BETA ELECTRONS = 196
IONIZATION POTENTIAL = 5.001403 EV
ALPHA SOMO LUMO (EV) = -5.001 1.944
BETA SOMO LUMO (EV) = -5.090 1.880
MOLECULAR WEIGHT = 2401.5792
Pressure required to constrain translation vectors
Tv( 57) Pressure: -0.02 GPa
Tv( 58) Pressure: -0.00 GPa
Tv( 59) Pressure: -0.04 GPa
SCF CALCULATIONS = 90
WALL-CLOCK TIME = 39 MINUTES AND 10.484 SECONDS
COMPUTATION TIME = 38 MINUTES AND 32.010 SECONDS
FINAL GEOMETRY OBTAINED
UHF MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(vi) hexafluoride (ReF6) (ICSD 1211852)
F -0.18168521 +1 1.25825741 +1 -0.85718357 +1
F -3.26041034 +1 -0.88856546 +1 -3.87829583 +1
F -1.82501227 +1 -1.06581501 +1 3.49960398 +1
F -5.02540962 +1 -1.22647781 +1 0.05464083 +1
F -1.60196586 +1 -2.82530851 +1 1.71233339 +1
F -6.00294026 +1 -0.76676958 +1 2.06274520 +1
F 0.66385497 +1 0.43491231 +1 -2.69830499 +1
F -2.84527655 +1 -1.63790224 +1 -1.63658421 +1
F 1.49656277 +1 1.99133933 +1 0.39222114 +1
F -0.38426236 +1 -3.27640237 +1 -3.48181241 +1
F -3.94766010 +1 -4.00258111 +1 3.97212639 +1
F -6.82238910 +1 -1.06019644 +1 -1.50260143 +1
F -3.92388389 +1 -3.49550985 +1 1.71167756 +1
F -8.11275019 +1 -0.35074728 +1 1.52846023 +1
F 2.76391902 +1 1.45820235 +1 -2.68613060 +1
F -0.48088760 +1 -1.58977204 +1 -1.72925421 +1
F 1.24607575 +1 3.00658780 +1 -1.57129849 +1
F -3.00053033 +1 -3.12675039 +1 -3.41745312 +1
F -1.29318284 +1 -3.55177332 +1 3.88320602 +1
F -6.62285655 +1 0.59930520 +1 -0.07658021 +1
Re 1.62760310 +1 1.00046965 +1 -1.16883411 +1
Re -1.70885466 +1 -1.76699099 +1 -3.08209992 +1
Re -2.89229145 +1 -2.68367570 +1 3.00804832 +1
Re -6.83851336 +1 -1.34510616 +1 0.32800601 +1
F 1.49451639 +1 -0.33917882 +1 0.11066576 +1
F -1.72318009 +1 0.09154983 +1 -2.72839532 +1
F -3.34863128 +1 -1.28514053 +1 1.86481760 +1
F -6.60391195 +1 -3.00023295 +1 -0.47670678 +1
F -0.30145150 +1 4.67355081 +1 -2.27702561 +1
F -2.24697924 +1 3.32456815 +1 -5.74052896 +1
F -2.86078350 +1 3.29587678 +1 2.83893179 +1
F -5.20225192 +1 1.93152343 +1 -1.12175822 +1
F -2.16215374 +1 0.53665108 +1 0.92079024 +1
F -6.05460531 +1 2.73891666 +1 0.74426097 +1
F 0.87101493 +1 4.41032254 +1 -4.23631005 +1
F -3.12558188 +1 2.35923161 +1 -2.62840247 +1
F 1.05903892 +1 5.82450886 +1 -0.82917098 +1
F -0.80625422 +1 0.91818375 +1 -4.49786595 +1
F -4.25159519 +1 0.36524447 +1 3.08954313 +1
F -6.60713088 +1 2.81063173 +1 -2.68566989 +1
F -4.69943088 +1 0.92629489 +1 1.04986094 +1
F -8.20910536 +1 3.72744382 +1 0.40267988 +1
F 2.88857648 +1 5.63667232 +1 -3.78481267 +1
F -0.41368577 +1 2.52798407 +1 -3.05170662 +1
F 0.97404374 +1 6.36329560 +1 -3.28494366 +1
F -3.21420226 +1 1.11203070 +1 -4.53377750 +1
F -2.00104211 +1 1.03732180 +1 3.17742669 +1
F -6.51257805 +1 4.33963116 +1 -0.89179707 +1
Re 1.52837005 +1 4.87836980 +1 -2.34331303 +1
Re -1.97058163 +1 2.47693300 +1 -4.05987413 +1
Re -3.23953109 +1 1.67997067 +1 1.88710417 +1
Re -6.94255775 +1 2.53498496 +1 -0.89327034 +1
F 2.80838896 +1 4.46737068 +1 -0.90658075 +1
F -2.02159285 +1 4.35341635 +1 -3.84680656 +1
F -3.19707658 +1 3.10336084 +1 0.64280624 +1
F -8.04153061 +1 1.18197911 +1 -1.93341090 +1
Tv -0.51185577 +1 8.41951662 +1 -2.09819061 +1
Tv 4.21859894 +1 -1.51684573 +1 -7.13089040 +1
Tv 6.73347993 +1 1.31496468 +1 3.69785963 +1