SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:27:06 2021
No. of days remaining = 364
Empirical Formula: F24 Cs8 K4 La4 = 40 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3054.86987 KCAL/MOL = -12781.57553 KJ/MOL
H.o.F. per unit cell = -763.71747 KCAL, for 4 unit cells, unit cell = F6 Cs2 K1 La1
TOTAL ENERGY = -11464.29726 EV
ELECTRONIC ENERGY = -15440704.36107 EV
CORE-CORE REPULSION = 15429240.06381 EV
VOLUME OF UNIT CELL = 820.339 CUBIC ANGSTROMS
DENSITY = 4.516 GRAMS/CC
A = 9.362 ANGSTROMS
B = 9.361 ANGSTROMS
C = 9.361 ANGSTROMS
ALPHA = 90.243 DEGREES
BETA = 90.450 DEGREES
GAMMA = 89.607 DEGREES
GRADIENT NORM = 3.49810 = 0.55310 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 12.845516 EV
HOMO LUMO ENERGIES (EV) = -12.846 -3.631
MOLECULAR WEIGHT = 2231.2220
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.08 GPa
Tv( 42) Pressure: 0.12 GPa
Tv( 43) Pressure: 0.01 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 1 MINUTE AND 12.551 SECONDS
COMPUTATION TIME = 1 MINUTE AND 12.119 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
F 0.14374260 +1 -0.09785494 +1 0.10208252 +1
F -4.19818056 +1 -0.07417548 +1 0.08525768 +1
F -2.02470174 +1 2.09084471 +1 0.07436982 +1
F -2.00761985 +1 -2.24978966 +1 0.10011631 +1
F -2.02111933 +1 -0.08785504 +1 -2.09048479 +1
F -2.01678338 +1 -0.09559175 +1 2.25048692 +1
F 0.15258714 +1 -4.77019593 +1 4.78543884 +1
F -4.18936658 +1 -4.72261841 +1 4.73681582 +1
F -2.00571256 +1 -2.59137012 +1 4.77602999 +1
F -2.01900209 +1 -6.93372411 +1 4.79503932 +1
F -1.99523964 +1 -4.79180426 +1 2.59838504 +1
F -2.02826532 +1 -4.79110485 +1 6.94059951 +1
F 4.83335167 +1 -4.79981337 +1 0.09992401 +1
F 0.49200061 +1 -4.79000508 +1 0.07443118 +1
F 2.67289898 +1 -2.59477215 +1 0.09243369 +1
F 2.68788458 +1 -6.93674844 +1 0.08930476 +1
F 2.65406739 +1 -4.73238994 +1 -2.09372603 +1
F 2.64537810 +1 -4.76197855 +1 2.24870596 +1
F 4.83621977 +1 -0.09571845 +1 4.78962415 +1
F 0.49528956 +1 -0.08464386 +1 4.77571956 +1
F 2.64361908 +1 2.08822498 +1 4.74320949 +1
F 2.66183431 +1 -2.25404002 +1 4.76450569 +1
F 2.68532015 +1 -0.08661527 +1 2.58485462 +1
F 2.68123460 +1 -0.08936000 +1 6.92720961 +1
Cs 0.26465449 +1 2.28607626 +1 -2.29365668 +1
Cs -4.36441816 +1 -2.40212218 +1 2.43094656 +1
Cs 0.31313793 +1 -2.41479514 +1 2.40893640 +1
Cs -4.37489003 +1 2.28004416 +1 -2.25401477 +1
Cs -4.39674018 +1 -2.36906908 +1 -2.28082798 +1
Cs 0.31059892 +1 2.27318231 +1 2.40714321 +1
Cs -4.38557537 +1 2.29042457 +1 2.37660230 +1
Cs 0.30814995 +1 -2.41098902 +1 -2.27017970 +1
K 2.66075209 +1 -4.76207613 +1 4.75661277 +1
K 2.65167085 +1 -0.08300402 +1 0.07329350 +1
K -2.01251812 +1 -0.08060332 +1 4.76154745 +1
K -2.01649428 +1 -4.76075082 +1 0.08792164 +1
La -2.02620773 +1 -0.07966995 +1 0.07989725 +1
La -2.01834538 +1 -4.76073957 +1 4.76712353 +1
La 2.66056718 +1 -4.76438179 +1 0.07629269 +1
La 2.66298593 +1 -0.08142319 +1 4.75419923 +1
Tv -0.03017453 +1 9.36223656 +1 -0.03407250 +1
Tv -0.04580693 +1 0.02993322 +1 -9.36043144 +1
Tv 9.36112867 +1 -0.04333624 +1 -0.00631114 +1