SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:33:08 2021
No. of days remaining = 364
Empirical Formula: Y8 Cs24 F48 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium yttrium(iii) hexafluoride (Cs3YF6) (ICSD 19078)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6503.55039 KCAL/MOL = -27210.85485 KJ/MOL
H.o.F. per unit cell = -812.94380 KCAL, for 8 unit cells, unit cell = Y1 Cs3 F6
TOTAL ENERGY = -22941.31476 EV
ELECTRONIC ENERGY = -25096937.13865 EV
CORE-CORE REPULSION = 25073995.82390 EV
VOLUME OF UNIT CELL = 449.625 CUBIC ANGSTROMS
DENSITY = 4.444 GRAMS/CC
A = 8.489 ANGSTROMS
B = 7.489 ANGSTROMS
C = 7.089 ANGSTROMS
ALPHA = 92.926 DEGREES
BETA = 87.377 DEGREES
GAMMA = 89.736 DEGREES
VOLUME OF CLUSTER = 1798.50018 ANGSTROMS**3 = 1083.081 CM**3/MOLE
GRADIENT NORM = 3.38066 = 0.37797 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 11.131017 EV
HOMO LUMO ENERGIES (EV) = -11.131 -4.353
MOLECULAR WEIGHT = 4812.9000
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.01 GPa
Tv( 82) Pressure: 0.03 GPa
Tv( 83) Pressure: -0.01 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 2 MINUTES AND 2.719 SECONDS
COMPUTATION TIME = 2 MINUTES AND 1.564 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium yttrium(iii) hexafluoride (Cs3YF6) (ICSD 19078)
Y -0.56780151 +1 1.01723175 +1 0.06005111 +1
Y -6.45353350 +1 -0.51001698 +1 0.13361820 +1
Cs -2.96174098 +1 -2.97679091 +1 -1.08616767 +1
Cs -3.99079458 +1 3.10242395 +1 1.41129698 +1
Cs -0.11880818 +1 2.48441517 +1 3.24348164 +1
Cs -2.86953881 +1 -0.86075290 +1 2.96415664 +1
Cs -4.06200039 +1 0.94405889 +1 -2.70783978 +1
Cs -0.71934614 +1 3.61978308 +1 -2.87117428 +1
F 1.33596684 +1 1.41706105 +1 0.87144314 +1
F -0.64227451 +1 -0.92586341 +1 0.89972918 +1
F -5.60003688 +1 1.42328092 +1 -0.17659587 +1
F -6.96075595 +1 -2.69720109 +1 -0.09748223 +1
F 1.32078159 +1 -0.27995766 +1 -0.83879953 +1
F -1.24938168 +1 0.87012950 +1 -1.91586895 +1
F -2.07646862 +1 1.29547767 +1 1.49872299 +1
F 0.15974374 +1 -0.97768049 +1 -1.26189624 +1
F -5.46235606 +1 -0.87779541 +1 1.97864281 +1
F -7.56312024 +1 -0.11058952 +1 -1.64793117 +1
F -8.20224254 +1 0.03401703 +1 1.19586031 +1
F -4.86029418 +1 -1.21736032 +1 -1.10243886 +1
Y 3.32217525 +1 -3.69953076 +1 -5.35531224 +1
Y -3.35346330 +1 -3.30378493 +1 -5.00978032 +1
Cs 0.80000161 +1 -6.73228542 +1 -6.49509733 +1
Cs -0.32618313 +1 -0.25909499 +1 -4.44515994 +1
Cs 3.76548167 +1 -0.88036570 +1 -3.20842082 +1
Cs 0.80778315 +1 -4.11072573 +1 -2.93498338 +1
Cs -0.45300018 +1 -2.90220780 +1 -7.69427524 +1
Cs 2.80206944 +1 -0.23152040 +1 -7.51702772 +1
F 4.52884901 +1 -2.02310973 +1 -5.82577283 +1
F 2.23425381 +1 -5.43323888 +1 -4.73289776 +1
F -1.88739982 +1 -2.39329306 +1 -3.74257771 +1
F -4.82174878 +1 -4.51266654 +1 -5.99673668 +1
F 3.84970140 +1 -3.70696535 +1 -3.27731076 +1
F 2.10127152 +1 -3.89905924 +1 -7.09345256 +1
F 1.82183665 +1 -2.26235456 +1 -4.77669381 +1
F 4.94004357 +1 -4.94015365 +1 -5.94503134 +1
F -4.03865104 +1 -4.38775105 +1 -3.28835499 +1
F -3.06089248 +1 -2.50487615 +1 -6.98218803 +1
F -4.63410698 +1 -1.62212875 +1 -4.77239498 +1
F -1.76958602 +1 -4.62111094 +1 -5.57795391 +1
Y 3.18747268 +1 -3.24067399 +1 4.85965509 +1
Y -3.43507697 +1 -3.00077956 +1 5.89721867 +1
Cs -0.64939084 +1 -5.30377981 +1 5.36989544 +1
Cs 0.47738999 +1 -0.89809869 +1 5.77507416 +1
Cs 2.81227135 +1 -0.19254324 +1 9.18352748 +1
Cs -0.41021715 +1 -3.13774059 +1 9.21169599 +1
Cs 0.43917843 +1 -3.42882242 +1 1.74030126 +1
Cs 3.22289836 +1 -0.30113184 +1 2.16740364 +1
F 4.77744702 +1 -1.86727957 +1 5.06687491 +1
F 1.82020496 +1 -4.85265075 +1 5.05644053 +1
F -2.03140101 +1 -1.43990184 +1 5.53722115 +1
F -5.09043773 +1 -4.26330404 +1 5.46831506 +1
F 4.62198588 +1 -4.72960225 +1 5.40857298 +1
F 1.78027937 +1 -1.98507519 +1 3.83455002 +1
F 2.46248258 +1 -2.77584287 +1 6.80791603 +1
F 3.55973189 +1 -3.65640090 +1 2.78725491 +1
F -2.19171371 +1 -4.21423124 +1 7.13134832 +1
F -4.82661225 +1 -1.55153210 +1 5.15552731 +1
F -4.01022061 +1 -2.32751200 +1 7.84635320 +1
F -2.58792814 +1 -3.70138690 +1 4.05980369 +1
Y 7.02556717 +1 -7.17160039 +1 -0.03594768 +1
Y 0.06317339 +1 -6.52396369 +1 -0.17206608 +1
Cs 3.14870833 +1 -9.35233561 +1 -0.01425985 +1
Cs 4.17822797 +1 -4.03488780 +1 -0.16218507 +1
Cs 6.41241723 +1 -3.49709174 +1 3.36233775 +1
Cs 3.24216225 +1 -6.45270251 +1 3.32506123 +1
Cs 4.05628196 +1 -6.98310680 +1 -3.46713547 +1
Cs 6.92680100 +1 -3.95390503 +1 -3.31969297 +1
F 8.79991972 +1 -6.05202512 +1 0.37932672 +1
F 5.68544015 +1 -8.83554429 +1 0.15212507 +1
F 1.84826551 +1 -5.37141818 +1 -0.08821974 +1
F -1.98944855 +1 -7.10209098 +1 -0.44831152 +1
F 8.40742959 +1 -8.73125544 +1 0.53305119 +1
F 5.84259827 +1 -5.81502292 +1 -1.16975956 +1
F 6.22866442 +1 -6.64482364 +1 1.86464554 +1
F 7.59327339 +1 -7.80567212 +1 -2.01000462 +1
F 0.70084901 +1 -8.44938135 +1 0.47325548 +1
F -0.76649083 +1 -4.56173269 +1 -0.53026390 +1
F -0.13222607 +1 -6.13893249 +1 1.92610108 +1
F 0.41111226 +1 -7.04389713 +1 -2.20088932 +1
Tv 6.11186975 +1 5.88886122 +1 0.19404618 +1
Tv 7.51992619 +1 -7.35370524 +1 -10.66239477 +1
Tv 6.93128318 +1 -6.60293769 +1 10.45908145 +1