SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:08:03 2021
No. of days remaining = 365
Empirical Formula: Y8 Rb24 F48 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium yttrium(iii) hexafluoride (Rb3YF6) (ICSD 19077)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6728.21987 KCAL/MOL = -28150.87194 KJ/MOL
H.o.F. per unit cell = -841.02748 KCAL, for 8 unit cells, unit cell = Y1 Rb3 F6
TOTAL ENERGY = -22955.10070 EV
ELECTRONIC ENERGY = -24985784.72962 EV
CORE-CORE REPULSION = 24962829.62892 EV
VOLUME OF UNIT CELL = 530.382 CUBIC ANGSTROMS
DENSITY = 2.876 GRAMS/CC
A = 8.788 ANGSTROMS
B = 7.497 ANGSTROMS
C = 8.060 ANGSTROMS
ALPHA = 92.601 DEGREES
BETA = 89.194 DEGREES
GAMMA = 90.172 DEGREES
VOLUME OF CLUSTER = 2121.52992 ANGSTROMS**3 = 1277.614 CM**3/MOLE
GRADIENT NORM = 4.82548 = 0.53951 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 10.632069 EV
HOMO LUMO ENERGIES (EV) = -10.632 -5.480
MOLECULAR WEIGHT = 3674.3976
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.02 GPa
Tv( 82) Pressure: -0.02 GPa
Tv( 83) Pressure: -0.02 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 2 MINUTES AND 24.742 SECONDS
COMPUTATION TIME = 2 MINUTES AND 22.126 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium yttrium(iii) hexafluoride (Rb3YF6) (ICSD 19077)
Y -0.82995105 +1 0.29065698 +1 -0.46447521 +1
Y -7.04844501 +1 0.59471992 +1 -0.06422049 +1
Rb -4.13021788 +1 -2.64122771 +1 -0.81242721 +1
Rb -3.81473270 +1 3.62149285 +1 0.30088225 +1
Rb -0.53614701 +1 2.94373192 +1 3.19106505 +1
Rb -3.86480357 +1 -0.00211175 +1 3.00355173 +1
Rb -4.14083419 +1 0.97605691 +1 -3.42546360 +1
Rb -1.17372550 +1 4.19761831 +1 -3.50373570 +1
F 2.16331019 +1 2.35092145 +1 2.63584138 +1
F -1.42880225 +1 -1.60259077 +1 0.25083447 +1
F -5.52751527 +1 2.14173519 +1 -0.36577628 +1
F -8.71584823 +1 -0.79312532 +1 -0.07559145 +1
F 1.66715492 +1 1.84671986 +1 1.39578481 +1
F -2.06010254 +1 1.04461460 +1 -1.97584258 +1
F -0.90500022 +1 1.48183456 +1 1.25569201 +1
F 1.18461866 +1 0.06516459 +1 -0.99869860 +1
F -5.65962850 +1 -0.24411053 +1 1.39434570 +1
F -7.88524990 +1 1.68323172 +1 -1.76219633 +1
F -8.26463212 +1 1.78773117 +1 1.28832479 +1
F -6.09045299 +1 -1.00127157 +1 -1.25082031 +1
Y 2.98553745 +1 -3.44073968 +1 -5.66862896 +1
Y -3.35631590 +1 -2.91678780 +1 -5.27716286 +1
Rb -0.44448058 +1 -6.30027509 +1 -6.07910693 +1
Rb 0.06841384 +1 -0.06884751 +1 -5.10081074 +1
Rb 3.25023752 +1 -0.71492262 +1 -2.11802927 +1
Rb -0.00028663 +1 -3.74608421 +1 -2.48061987 +1
Rb -0.29665467 +1 -2.72360151 +1 -8.68410768 +1
Rb 2.63255413 +1 0.60396579 +1 -8.91597518 +1
F 4.57720598 +1 -1.98352493 +1 -5.61598684 +1
F 1.66510639 +1 -5.15486126 +1 -5.32818715 +1
F -2.01352108 +1 -1.20739190 +1 -5.52904939 +1
F -4.99400715 +1 -4.33801311 +1 -5.15342832 +1
F 4.08280484 +1 -4.51508988 +1 -4.09459454 +1
F 1.69777202 +1 -2.56691793 +1 -7.17531206 +1
F 1.93489536 +1 -2.29573311 +1 -4.08028006 +1
F 4.12388716 +1 -4.59777465 +1 -7.15774735 +1
F -2.29660274 +1 -3.41393325 +1 -3.41799902 +1
F -4.30008893 +1 -1.94516905 +1 -6.99127245 +1
F -4.61324417 +1 -1.73913878 +1 -3.91187524 +1
F -2.26506823 +1 -4.34202592 +1 -6.48891697 +1
Y 3.42942350 +1 -3.39748156 +1 5.57335563 +1
Y -3.34245413 +1 -3.47283009 +1 5.55967497 +1
Rb 0.09076381 +1 -6.19042374 +1 5.29553446 +1
Rb 0.04442385 +1 -0.74813223 +1 5.93439423 +1
Rb 3.42982922 +1 -0.38505207 +1 8.90471551 +1
Rb 0.51655726 +1 -3.66273838 +1 9.16579700 +1
Rb -0.55510995 +1 -3.28947276 +1 2.07733160 +1
Rb 2.85011601 +1 -0.22617738 +1 2.50754106 +1
F 5.10634522 +1 -2.04720115 +1 5.98832504 +1
F 2.15285028 +1 -5.16023539 +1 5.52127094 +1
F -1.99811201 +1 -1.77783046 +1 5.67100603 +1
F -4.92274107 +1 -4.80117713 +1 4.78881193 +1
F 4.35275204 +1 -4.36976174 +1 7.32806704 +1
F 2.55021776 +1 -2.20954316 +1 3.95048624 +1
F 1.91632748 +1 -2.40450799 +1 6.79459448 +1
F 4.80660108 +1 -4.54072862 +1 4.32602107 +1
F -2.43026879 +1 -4.80527485 +1 6.99118766 +1
F -4.27960806 +1 -2.28408348 +1 3.94121889 +1
F -4.73590279 +1 -2.52823158 +1 6.92208472 +1
F -2.10304685 +1 -4.17671762 +1 3.89360464 +1
Y 7.19548026 +1 -7.07110506 +1 0.28481687 +1
Y 0.42111306 +1 -7.06281333 +1 0.27539152 +1
Rb 3.78592867 +1 -9.78643152 +1 -0.07510358 +1
Rb 3.80915041 +1 -4.33757442 +1 0.66809225 +1
Rb 7.25960893 +1 -3.96900636 +1 3.60205265 +1
Rb 4.39269999 +1 -7.30066439 +1 3.78065795 +1
Rb 3.23201770 +1 -6.87452675 +1 -3.23545651 +1
Rb 6.52284987 +1 -3.93531998 +1 -2.93021904 +1
F 8.88118511 +1 -5.75188005 +1 0.80905092 +1
F 5.97353483 +1 -8.85735421 +1 0.01443238 +1
F 1.55968858 +1 -5.19824208 +1 0.46296340 +1
F -1.32083222 +1 -8.33376287 +1 -0.15429465 +1
F 8.07098997 +1 -8.10263747 +1 2.01980416 +1
F 6.45479158 +1 -5.76825558 +1 -1.28650159 +1
F 5.61405907 +1 -6.26277166 +1 1.55473166 +1
F 8.61218794 +1 -8.15703372 +1 -0.98477945 +1
F 1.22479667 +1 -8.32920542 +1 1.83113050 +1
F -0.49989380 +1 -6.04641751 +1 -1.45785872 +1
F -0.98911491 +1 -5.88752114 +1 1.48985371 +1
F 1.98456865 +1 -7.87221124 +1 -1.00818143 +1
Tv 6.16280776 +1 6.26322950 +1 0.14378243 +1
Tv 7.49902179 +1 -7.19393589 +1 -10.80829151 +1
Tv 7.93773216 +1 -7.76045631 +1 11.68757654 +1