SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:43:35 2021
No. of days remaining = 365
Empirical Formula: Y8 K24 F48 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium yttrium(iii) hexafluoride (K3YF6) (ICSD 416296)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6570.03307 KCAL/MOL = -27489.01838 KJ/MOL
H.o.F. per unit cell = -821.25413 KCAL, for 8 unit cells, unit cell = Y1 K3 F6
TOTAL ENERGY = -22968.23395 EV
ELECTRONIC ENERGY = -41162349.78167 EV
CORE-CORE REPULSION = 41139381.54772 EV
VOLUME OF UNIT CELL = 367.194 CUBIC ANGSTROMS
DENSITY = 2.896 GRAMS/CC
A = 8.997 ANGSTROMS
B = 6.407 ANGSTROMS
C = 6.370 ANGSTROMS
ALPHA = 89.891 DEGREES
BETA = 90.233 DEGREES
GAMMA = 90.006 DEGREES
VOLUME OF CLUSTER = 1468.77479 ANGSTROMS**3 = 884.516 CM**3/MOLE
GRADIENT NORM = 4.79744 = 0.53637 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 11.970794 EV
HOMO LUMO ENERGIES (EV) = -11.971 0.211
MOLECULAR WEIGHT = 2561.5296
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.04 GPa
Tv( 82) Pressure: -0.07 GPa
Tv( 83) Pressure: -0.03 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 2 MINUTES AND 51.047 SECONDS
COMPUTATION TIME = 2 MINUTES AND 48.362 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium yttrium(iii) hexafluoride (K3YF6) (ICSD 416296)
Y -0.02441846 +1 -0.03348167 +1 -0.02156705 +1
Y -6.37842649 +1 -0.06441589 +1 -0.05331283 +1
K -3.16263127 +1 -3.24076054 +1 -0.00659481 +1
K -3.24225819 +1 3.14494734 +1 -0.07401544 +1
K -3.04700003 +1 -0.22218096 +1 2.17432872 +1
K -3.13317427 +1 -0.09926485 +1 -2.56217107 +1
K -0.27612441 +1 3.38456666 +1 2.24534966 +1
K -0.06649364 +1 3.17100791 +1 -2.03518168 +1
F -7.37972595 +1 1.82119843 +1 -0.25529544 +1
F -0.37448075 +1 -0.59859178 +1 2.01702387 +1
F -5.37159270 +1 -1.94593509 +1 0.15807586 +1
F 0.32792397 +1 0.54066183 +1 -2.05712307 +1
F -5.67987209 +1 0.28941793 +1 -2.05681059 +1
F 0.88385111 +1 -1.97445389 +1 -0.21142883 +1
F -7.08472869 +1 -0.42839920 +1 1.94624845 +1
F -0.93475117 +1 1.90752412 +1 0.16829960 +1
F -7.88353019 +1 -1.30896124 +1 -0.96499833 +1
F 1.98017413 +1 0.72383132 +1 0.21389723 +1
F -4.86797506 +1 1.17911988 +1 0.85191078 +1
F -2.03066454 +1 -0.78544304 +1 -0.25278569 +1
Y 3.25912028 +1 -3.24624843 +1 -4.47792708 +1
Y -3.09574105 +1 -3.27776161 +1 -4.51506593 +1
K 0.11991658 +1 -6.46237881 +1 -4.46629008 +1
K 0.03982498 +1 -0.07182021 +1 -4.52996552 +1
K 0.23438031 +1 -3.44381859 +1 -2.28749848 +1
K 0.15368276 +1 -3.31433775 +1 -7.02184924 +1
K 3.00693530 +1 0.17305098 +1 -2.21112546 +1
K 3.21204072 +1 -0.04810108 +1 -6.49176220 +1
F -4.09896168 +1 -1.39401387 +1 -4.72336771 +1
F 2.91461236 +1 -3.81315339 +1 -2.43901524 +1
F -2.08591670 +1 -5.15790915 +1 -4.29986391 +1
F 3.59749410 +1 -2.68084546 +1 -6.51824488 +1
F -2.39349762 +1 -2.91982740 +1 -6.51726926 +1
F 4.16582760 +1 -5.18791934 +1 -4.67459626 +1
F -3.80492157 +1 -3.63722445 +1 -2.51589062 +1
F 2.34906656 +1 -1.30602221 +1 -4.28597378 +1
F -4.60330828 +1 -4.52311700 +1 -5.42222563 +1
F 5.26581149 +1 -2.49480353 +1 -4.24614451 +1
F -1.58684377 +1 -2.03749073 +1 -3.60412509 +1
F 1.25276282 +1 -4.00212381 +1 -4.70990790 +1
Y 3.13291914 +1 -3.15104999 +1 4.53566220 +1
Y -3.22136355 +1 -3.18977908 +1 4.50521152 +1
K 0.00156819 +1 -6.36334564 +1 4.55545299 +1
K -0.08400095 +1 0.02413618 +1 4.48705307 +1
K 0.11574651 +1 -3.33966025 +1 6.73554550 +1
K 0.02458748 +1 -3.22506343 +1 1.99706996 +1
K 2.88657800 +1 0.25916700 +1 6.80734170 +1
K 3.09372443 +1 0.04785752 +1 2.52573509 +1
F -4.22022082 +1 -1.30266247 +1 4.29782650 +1
F 2.78672473 +1 -3.71106614 +1 6.57619581 +1
F -2.21375113 +1 -5.07142049 +1 4.71341807 +1
F 3.48103693 +1 -2.58284600 +1 2.49771650 +1
F -2.52022865 +1 -2.83235976 +1 2.50152368 +1
F 4.05931086 +1 -5.08272957 +1 4.34610015 +1
F -3.92425117 +1 -3.55399213 +1 6.50441491 +1
F 2.21673962 +1 -1.21343700 +1 4.73020086 +1
F -4.72822715 +1 -4.43140535 +1 3.59015946 +1
F 5.13721402 +1 -2.39183489 +1 4.77390924 +1
F -1.71266702 +1 -1.94530125 +1 5.41028093 +1
F 1.12758780 +1 -3.90790847 +1 4.30588366 +1
Y 6.41887437 +1 -6.36623490 +1 0.07737074 +1
Y 0.05807988 +1 -6.40787575 +1 0.04409063 +1
K 3.28260054 +1 -9.58152466 +1 0.09594926 +1
K 3.19518574 +1 -3.19344050 +1 0.02873993 +1
K 3.40445870 +1 -6.55210913 +1 2.27222901 +1
K 3.31228720 +1 -6.44151360 +1 -2.46351323 +1
K 6.16294761 +1 -2.95922960 +1 2.35128189 +1
K 6.37228022 +1 -3.17236657 +1 -1.93041522 +1
F -0.94738629 +1 -4.52683986 +1 -0.16774064 +1
F 6.08361510 +1 -6.92218677 +1 2.12041215 +1
F 1.06131874 +1 -8.29560580 +1 0.25524765 +1
F 6.75772062 +1 -5.80107471 +1 -1.96314061 +1
F 0.76840716 +1 -6.04825573 +1 -1.95499429 +1
F 7.33482855 +1 -8.30312571 +1 -0.11748956 +1
F -0.64694431 +1 -6.76796690 +1 2.04356509 +1
F 5.49547997 +1 -4.43309031 +1 0.27564010 +1
F -1.44920455 +1 -7.64711984 +1 -0.86674300 +1
F 8.42440861 +1 -5.61009087 +1 0.31273417 +1
F 1.56899882 +1 -5.16322374 +1 0.95245318 +1
F 4.41373897 +1 -7.12496664 +1 -0.15162180 +1
Tv 6.29255169 +1 6.43010403 +1 -0.02088303 +1
Tv 6.55717617 +1 -6.44774444 +1 -8.92316130 +1
Tv 6.33205495 +1 -6.23949906 +1 9.12683594 +1