SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:08:20 2021
No. of days remaining = 365
Empirical Formula: Pt12 K24 F72 = 108 atoms
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexafluoroplatinate(iv) (K2PtF6) (ICSD 16892)
h=-491.2 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5778.69959 KCAL/MOL = -24178.07908 KJ/MOL
H.o.F. per unit cell = -481.55830 KCAL, for 12 unit cells, unit cell = Pt1 K2 F6
TOTAL ENERGY = -39864.05887 EV
ELECTRONIC ENERGY = -96218883.25485 EV
CORE-CORE REPULSION = 96179019.19598 EV
VOLUME OF UNIT CELL = 129.752 CUBIC ANGSTROMS
DENSITY = 4.956 GRAMS/CC
A = 3.705 ANGSTROMS
B = 6.359 ANGSTROMS
C = 6.355 ANGSTROMS
ALPHA = 119.919 DEGREES
BETA = 89.854 DEGREES
GAMMA = 90.074 DEGREES
VOLUME OF CLUSTER = 1557.02953 ANGSTROMS**3 = 937.664 CM**3/MOLE
GRADIENT NORM = 3.86933 = 0.37233 PER ATOM
NO. OF FILLED LEVELS = 324
IONIZATION POTENTIAL = 8.858646 EV
HOMO LUMO ENERGIES (EV) = -8.859 1.094
MOLECULAR WEIGHT = 4647.3240
Pressure required to constrain translation vectors
Tv( 109) Pressure: -0.01 GPa
Tv( 110) Pressure: 0.01 GPa
Tv( 111) Pressure: -0.01 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 10 MINUTES AND 10.738 SECONDS
COMPUTATION TIME = 10 MINUTES AND 0.852 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexafluoroplatinate(iv) (K2PtF6) (ICSD 16892)
h=-491.2 hr=guess
Pt 0.49103125 +1 -0.21284867 +1 -0.71999783 +1
K -1.75641408 +1 -3.38496771 +1 -0.80635165 +1
K -1.21421906 +1 -0.54167903 +1 -4.20315058 +1
F -0.00623114 +1 0.88463129 +1 -2.20933052 +1
F 2.15214028 +1 0.38299247 +1 0.02539360 +1
F 0.61315830 +1 -2.04882829 +1 -1.25398225 +1
F 0.36719205 +1 1.62247621 +1 -0.18747786 +1
F 0.98993195 +1 -1.31101910 +1 0.76794307 +1
F -1.17021281 +1 -0.80699092 +1 -1.46640942 +1
Pt 3.10966263 +1 -0.49938022 +1 -3.32909838 +1
K 0.86224345 +1 -3.67564668 +1 -3.41104676 +1
K 1.40944163 +1 -0.83072344 +1 -6.81152160 +1
F 2.61387526 +1 0.60033848 +1 -4.81800349 +1
F 4.77155315 +1 0.09511158 +1 -2.58444684 +1
F 3.23163718 +1 -2.33424753 +1 -3.86621827 +1
F 2.98653120 +1 1.33497727 +1 -2.79244588 +1
F 3.60763977 +1 -1.59889664 +1 -1.84218116 +1
F 1.44766723 +1 -1.09258784 +1 -4.07559706 +1
Pt 5.73706914 +1 -0.78968520 +1 -5.93860083 +1
K 3.48547187 +1 -3.96356400 +1 -6.01914989 +1
K 4.03065152 +1 -1.12089810 +1 -9.41414144 +1
F 5.23909453 +1 0.30884870 +1 -7.42706101 +1
F 7.39882749 +1 -0.19546820 +1 -5.19384669 +1
F 5.85802715 +1 -2.62485819 +1 -6.47288897 +1
F 5.61326808 +1 1.04530116 +1 -5.40308466 +1
F 6.23441744 +1 -1.88756809 +1 -4.44995578 +1
F 4.07398477 +1 -1.38286040 +1 -6.68318535 +1
Pt 4.33676855 +1 -3.01797398 +1 3.47618179 +1
K 2.09477388 +1 -6.19205736 +1 3.39829516 +1
K 2.64047965 +1 -3.36124805 +1 -0.00247537 +1
F 3.84048470 +1 -1.92075753 +1 1.98717078 +1
F 5.99782180 +1 -2.42531818 +1 4.22360176 +1
F 4.46011043 +1 -4.85271797 +1 2.94013067 +1
F 4.21416810 +1 -1.18290302 +1 4.01128191 +1
F 4.83313394 +1 -4.11869243 +1 4.96367217 +1
F 2.67595296 +1 -3.61264479 +1 2.72873784 +1
Pt 6.96178648 +1 -3.30824684 +1 0.86745470 +1
K 4.71401585 +1 -6.48318856 +1 0.79355453 +1
K 5.26172644 +1 -3.64615671 +1 -2.61105228 +1
F 6.46652896 +1 -2.21041776 +1 -0.62251888 +1
F 8.62235007 +1 -2.71302952 +1 1.61502909 +1
F 7.08510436 +1 -5.14322953 +1 0.33254385 +1
F 6.83728764 +1 -1.47262104 +1 1.40198041 +1
F 7.45682127 +1 -4.40700783 +1 2.35656515 +1
F 5.30107472 +1 -3.90248208 +1 0.11939904 +1
Pt 9.58408656 +1 -3.59487084 +1 -1.73803249 +1
K 7.33591225 +1 -6.77131502 +1 -1.81374090 +1
K 7.88396814 +1 -3.93909409 +1 -5.21201051 +1
F 9.08538319 +1 -2.49901940 +1 -3.22744587 +1
F 11.24473502 +1 -3.00020017 +1 -0.99123679 +1
F 9.70656397 +1 -5.42984003 +1 -2.27124801 +1
F 9.46011517 +1 -1.75862132 +1 -1.20575353 +1
F 10.08150795 +1 -4.69294904 +1 -0.24914581 +1
F 7.92254524 +1 -4.19036686 +1 -2.48337197 +1
Pt 0.56083993 +1 6.10564399 +1 -1.35537113 +1
K -1.67051126 +1 2.93167580 +1 -1.44892948 +1
K -1.13153119 +1 5.78278748 +1 -4.84219446 +1
F 0.06432933 +1 7.20382715 +1 -2.84477775 +1
F 2.22406142 +1 6.70050694 +1 -0.61261112 +1
F 0.68322789 +1 4.26958556 +1 -1.88873785 +1
F 0.44105995 +1 7.94077096 +1 -0.82250568 +1
F 1.06051070 +1 5.00923555 +1 0.13312090 +1
F -1.10101690 +1 5.51141973 +1 -2.09984706 +1
Pt 3.18421624 +1 5.81905697 +1 -3.96635279 +1
K 0.94831070 +1 2.64191471 +1 -4.05157414 +1
K 1.49045055 +1 5.49600747 +1 -7.45112389 +1
F 2.68775993 +1 6.91631256 +1 -5.45629190 +1
F 4.84723759 +1 6.41408987 +1 -3.22330842 +1
F 3.30516082 +1 3.98260923 +1 -4.49801840 +1
F 3.06364038 +1 7.65527249 +1 -3.43534028 +1
F 3.68100607 +1 4.72273710 +1 -2.47603499 +1
F 1.52123921 +1 5.22477914 +1 -4.70889008 +1
Pt 5.80955769 +1 5.53090126 +1 -6.57417401 +1
K 3.57329500 +1 2.35457857 +1 -6.65819143 +1
K 4.11161401 +1 5.20517485 +1 -10.05257732 +1
F 5.31198229 +1 6.63003351 +1 -8.06204389 +1
F 7.47162823 +1 6.12434134 +1 -5.82856886 +1
F 5.92952659 +1 3.69535498 +1 -7.10738273 +1
F 5.68855695 +1 7.36665911 +1 -6.04081338 +1
F 6.30522000 +1 4.43249736 +1 -5.08494900 +1
F 4.14608157 +1 4.93845753 +1 -7.31683208 +1
Pt 4.41181002 +1 3.30073541 +1 2.84158785 +1
K 2.18215340 +1 0.12583072 +1 2.75716194 +1
K 2.72189992 +1 2.96616286 +1 -0.64006903 +1
F 3.91567545 +1 4.39742848 +1 1.35177342 +1
F 6.07460372 +1 3.89427085 +1 3.58621525 +1
F 4.53443611 +1 1.46489412 +1 2.30995669 +1
F 4.29135722 +1 5.13685804 +1 3.37359196 +1
F 4.90773778 +1 2.20386552 +1 4.33201779 +1
F 2.75041903 +1 2.70611196 +1 2.09677669 +1
Pt 7.03282331 +1 3.01217109 +1 0.23324674 +1
K 4.80168240 +1 -0.16662427 +1 0.15221751 +1
K 5.34291354 +1 2.67830353 +1 -3.24813058 +1
F 6.53484421 +1 4.11053336 +1 -1.25526640 +1
F 8.69560857 +1 3.60495004 +1 0.97850956 +1
F 7.15526698 +1 1.17723687 +1 -0.30212142 +1
F 6.91232157 +1 4.84777740 +1 0.76750556 +1
F 7.52814698 +1 1.91235933 +1 1.72176091 +1
F 5.37112790 +1 2.41749779 +1 -0.51139836 +1
Pt 9.65781124 +1 2.72526142 +1 -2.37504466 +1
K 7.42372776 +1 -0.45299845 +1 -2.45599174 +1
K 7.96444358 +1 2.38628793 +1 -5.85200987 +1
F 9.15968579 +1 3.82156882 +1 -3.86475705 +1
F 11.31982083 +1 3.31777777 +1 -1.63041154 +1
F 9.77896256 +1 0.88929387 +1 -2.90679633 +1
F 9.53719239 +1 4.56158830 +1 -1.84392186 +1
F 10.15178600 +1 1.62850158 +1 -0.88422032 +1
F 7.99454653 +1 2.13084030 +1 -3.11823518 +1
Tv 7.86032942 +1 -0.87721902 +1 -7.80920869 +1
Tv 7.70335173 +1 -5.62737217 +1 8.40927601 +1
Tv 0.17697183 +1 12.64269433 +1 -1.28827376 +1