SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:58:04 2021
No. of days remaining = 365
Empirical Formula: K8 Sb8 F48 = 64 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexafluoroantimonate (KSbF6) (ICSD 632)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3795.92071 KCAL/MOL = -15882.13225 KJ/MOL
H.o.F. per unit cell = -474.49009 KCAL, for 8 unit cells, unit cell = K1 Sb1 F6
TOTAL ENERGY = -23445.78988 EV
ELECTRONIC ENERGY = -41452648.14123 EV
CORE-CORE REPULSION = 41429202.35135 EV
VOLUME OF UNIT CELL = 277.726 CUBIC ANGSTROMS
DENSITY = 3.287 GRAMS/CC
A = 9.099 ANGSTROMS
B = 5.519 ANGSTROMS
C = 5.531 ANGSTROMS
ALPHA = 90.002 DEGREES
BETA = 89.983 DEGREES
GAMMA = 89.966 DEGREES
VOLUME OF CLUSTER = 1110.90300 ANGSTROMS**3 = 669.001 CM**3/MOLE
GRADIENT NORM = 4.24310 = 0.53039 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 13.080129 EV
HOMO LUMO ENERGIES (EV) = -13.080 -2.409
MOLECULAR WEIGHT = 2198.7096
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.04 GPa
Tv( 66) Pressure: -0.02 GPa
Tv( 67) Pressure: -0.03 GPa
SCF CALCULATIONS = 55
WALL-CLOCK TIME = 13 MINUTES AND 21.266 SECONDS
COMPUTATION TIME = 13 MINUTES AND 6.016 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexafluoroantimonate (KSbF6) (ICSD 632)
K -0.02517452 +1 0.04830604 +1 -0.00152620 +1
K -4.56883200 +1 0.09136590 +1 -0.00294523 +1
Sb 2.27602030 +1 3.94234563 +1 -0.01441920 +1
Sb -2.27667149 +1 3.97674157 +1 -0.01640988 +1
F 0.95162011 +1 2.52980659 +1 -0.02346698 +1
F -0.94142716 +1 3.95971956 +1 1.38351675 +1
F -0.97058548 +1 3.95402886 +1 -1.44259183 +1
F 0.95286897 +1 5.35273264 +1 -0.03268745 +1
F 3.60337972 +1 2.53521356 +1 0.00145063 +1
F -3.58612322 +1 3.99481748 +1 1.40581062 +1
F -3.62017679 +1 3.98714509 +1 -1.40914064 +1
F 3.60072295 +1 5.35069034 +1 -0.00849055 +1
F -2.29805217 +1 2.02950387 +1 -0.01152701 +1
F 2.25649293 +1 3.94129593 +1 1.93134298 +1
F 2.28025842 +1 3.93160396 +1 -1.96147967 +1
F -2.25631100 +1 5.92303720 +1 -0.02442475 +1
K -0.05350377 +1 -3.88062870 +1 -3.89659800 +1
K -4.59283178 +1 -3.84613785 +1 -3.88853955 +1
Sb 2.25326137 +1 0.00357164 +1 -3.90938629 +1
Sb -2.29477280 +1 0.04433624 +1 -3.91015271 +1
F 0.91707261 +1 -1.39510327 +1 -3.90594177 +1
F -0.97034062 +1 0.03865400 +1 -2.50067873 +1
F -0.97679428 +1 0.03264540 +1 -5.32738620 +1
F 0.93708253 +1 1.42138663 +1 -3.91514610 +1
F 3.56699110 +1 -1.41696535 +1 -3.90513336 +1
F -3.62063452 +1 0.05993652 +1 -2.50247657 +1
F -3.62262508 +1 0.05145600 +1 -5.31852769 +1
F 3.58670948 +1 1.40550679 +1 -3.91555042 +1
F -2.30403322 +1 -1.90450139 +1 -3.89913312 +1
F 2.25725985 +1 0.01528047 +1 -1.96298251 +1
F 2.25296234 +1 0.00578294 +1 -5.85665929 +1
F -2.27676177 +1 1.99071081 +1 -3.91269856 +1
K -0.04423115 +1 -3.87081034 +1 3.91775612 +1
K -4.60255652 +1 -3.83341522 +1 3.92272491 +1
Sb 2.24641046 +1 0.02303999 +1 3.90627538 +1
Sb -2.30431896 +1 0.05913047 +1 3.90628703 +1
F 0.91867468 +1 -1.38293741 +1 3.90761555 +1
F -0.97808206 +1 0.04960483 +1 5.31382727 +1
F -0.98443378 +1 0.04318389 +1 2.49174719 +1
F 0.92983142 +1 1.43848124 +1 3.89766345 +1
F 3.56594116 +1 -1.39234753 +1 3.91739202 +1
F -3.62415915 +1 0.08148448 +1 5.31866233 +1
F -3.63260098 +1 0.07739482 +1 2.49948401 +1
F 3.57853558 +1 1.42613833 +1 3.90870257 +1
F -2.32637691 +1 -1.88681369 +1 3.90944738 +1
F 2.23743388 +1 0.03455037 +1 5.85143384 +1
F 2.24763391 +1 0.02465296 +1 1.96127928 +1
F -2.28074761 +1 2.00605290 +1 3.89979055 +1
K -0.06921749 +1 -7.76028781 +1 0.02323383 +1
K -4.62528251 +1 -7.72517477 +1 0.02777603 +1
Sb 2.24083320 +1 -3.86594105 +1 0.01438630 +1
Sb -2.31478036 +1 -3.85109562 +1 0.01712254 +1
F 0.91333563 +1 -5.27203462 +1 0.01414369 +1
F -0.97947464 +1 -3.86127472 +1 1.41988652 +1
F -0.99400050 +1 -3.86793256 +1 -1.39669750 +1
F 0.93351040 +1 -2.44012903 +1 0.00385322 +1
F 3.56393108 +1 -5.27748977 +1 0.02461868 +1
F -3.63243341 +1 -3.83838471 +1 1.43392106 +1
F -3.64249374 +1 -3.84238132 +1 -1.39300385 +1
F 3.57943566 +1 -2.46913443 +1 0.01582487 +1
F -2.32903020 +1 -5.79798392 +1 0.02302242 +1
F 2.23065954 +1 -3.86540719 +1 1.96076683 +1
F 2.24392698 +1 -3.87534191 +1 -1.93202598 +1
F -2.29313877 +1 -1.90513287 +1 0.01219517 +1
Tv 9.09883872 +1 -0.06543996 +1 0.00076859 +1
Tv -0.04901385 +1 -7.82463997 +1 -7.78481848 +1
Tv -0.05346347 +1 -7.80085770 +1 7.84174248 +1