SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 04:32:06 2021
No. of days remaining = 363
Empirical Formula: Y16 Li16 F64 = 96 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium yttrium(iii) tetrafluoride (LiYF4) (ICSD 73709)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -9769.36712 KCAL/MOL = -40875.03205 KJ/MOL
H.o.F. per unit cell = -610.58545 KCAL, for 16 unit cells, unit cell = Y1 Li1 F4
TOTAL ENERGY = -30781.32284 EV
ELECTRONIC ENERGY = -90221645.88477 EV
CORE-CORE REPULSION = 90190864.56194 EV
VOLUME OF UNIT CELL = 213.311 CUBIC ANGSTROMS
DENSITY = 5.351 GRAMS/CC
A = 4.204 ANGSTROMS
B = 4.082 ANGSTROMS
C = 12.718 ANGSTROMS
ALPHA = 97.874 DEGREES
BETA = 99.317 DEGREES
GAMMA = 89.785 DEGREES
VOLUME OF CLUSTER = 853.24511 ANGSTROMS**3 = 513.836 CM**3/MOLE
GRADIENT NORM = 4.87101 = 0.49715 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 8.590209 EV
HOMO LUMO ENERGIES (EV) = -8.590 -2.458
MOLECULAR WEIGHT = 2749.4320
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.04 GPa
Tv( 98) Pressure: 0.02 GPa
Tv( 99) Pressure: 0.07 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 14 MINUTES AND 18.904 SECONDS
COMPUTATION TIME = 14 MINUTES AND 12.305 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium yttrium(iii) tetrafluoride (LiYF4) (ICSD 73709)
Y 0.21940229 +1 0.39890178 +1 0.42110455 +1
Y -2.36233721 +1 -1.52399866 +1 2.64124962 +1
Y -4.40269726 +1 -4.82638363 +1 2.67836540 +1
Y 3.17180797 +1 2.73207191 +1 1.33370882 +1
Li -4.84739541 +1 -1.79084936 +1 2.28380846 +1
Li 1.95998477 +1 2.45020622 +1 -1.50985615 +1
Li -1.07173740 +1 0.37971178 +1 -2.07134445 +1
Li -2.14367445 +1 -1.69583272 +1 -0.33031902 +1
F -2.42590064 +1 -3.76707522 +1 3.51675926 +1
F -4.26369544 +1 -2.68135352 +1 3.66222556 +1
F 4.33415969 +1 4.63204149 +1 1.07240681 +1
F 4.42273716 +1 1.00651757 +1 2.05016431 +1
F -3.09944042 +1 -3.28635393 +1 1.36513997 +1
F -2.92062425 +1 -2.87554580 +1 5.48089757 +1
F -0.80652447 +1 -1.55997920 +1 1.07059766 +1
F 0.32819391 +1 1.44503636 +1 -1.57665735 +1
F 2.03667965 +1 0.56721589 +1 1.70445256 +1
F 1.21888358 +1 -0.82766864 +1 -1.20031715 +1
F -1.90853011 +1 0.44892830 +1 1.61484607 +1
F -1.73358543 +1 -0.03043435 +1 -0.52234623 +1
F 2.41104909 +1 1.17458886 +1 -0.34184989 +1
F 3.11261266 +1 -1.53514756 +1 -0.01331533 +1
F 5.18032777 +1 2.63875734 +1 0.14309866 +1
F 3.86547376 +1 3.88107215 +1 3.12784368 +1
Y -0.04976929 +1 3.34399783 +1 3.36293112 +1
Y -2.61347446 +1 1.47697028 +1 5.54811992 +1
Y -4.88001151 +1 -1.79652317 +1 5.68836701 +1
Y 3.04097520 +1 5.74443329 +1 4.13535640 +1
Li -5.48313148 +1 1.47029342 +1 5.43961200 +1
Li 2.52263503 +1 5.31814405 +1 1.11449614 +1
Li -0.17472228 +1 3.57210514 +1 0.39601736 +1
Li -3.13784402 +1 1.11355327 +1 2.80107470 +1
F -3.33583125 +1 -1.58141082 +1 7.28348191 +1
F -4.57656263 +1 0.35363686 +1 6.47672074 +1
F 4.52596396 +1 7.33481771 +1 3.51585490 +1
F 4.69254351 +1 4.30575837 +1 5.10333026 +1
F -3.02095628 +1 -0.60554286 +1 4.63241780 +1
F -2.84244974 +1 0.49653619 +1 7.75468846 +1
F -0.37029259 +1 1.27231975 +1 4.44142535 +1
F -1.84481582 +1 4.57147082 +1 3.78641370 +1
F 1.23827837 +1 2.72832841 +1 5.12430114 +1
F 0.71901679 +1 2.38524987 +1 1.42937079 +1
F -1.24464430 +1 3.21000505 +1 5.21401426 +1
F -2.30448838 +1 2.46503147 +1 3.42827900 +1
F 1.82837737 +1 4.41948444 +1 2.63432773 +1
F 2.05599735 +1 2.24813877 +1 3.19837796 +1
F 5.44859599 +1 5.41196043 +1 2.88452867 +1
F 4.20739235 +1 6.44049264 +1 5.84658379 +1
Y 1.43837753 +1 -2.21887888 +1 3.37266186 +1
Y -1.16760195 +1 -4.23952709 +1 5.42609832 +1
Y -3.30851848 +1 -7.43993564 +1 5.53080478 +1
Y 4.27907780 +1 0.16546368 +1 4.16954958 +1
Li -3.80230546 +1 -4.26710658 +1 5.01767483 +1
Li 3.46619263 +1 -0.15986758 +1 1.05461182 +1
Li 0.69950287 +1 -2.39067057 +1 0.32218263 +1
Li -1.13872238 +1 -4.26346372 +1 2.25797051 +1
F -1.27044560 +1 -6.49732385 +1 6.35903784 +1
F -3.05304877 +1 -5.22777531 +1 6.37006500 +1
F 5.35264615 +1 2.09495902 +1 3.61809513 +1
F 5.48907393 +1 -1.55642855 +1 5.03064576 +1
F -2.23193972 +1 -5.98041465 +1 4.09023704 +1
F -1.83122444 +1 -5.68519096 +1 8.30702796 +1
F -0.04449467 +1 -3.81963397 +1 3.51837390 +1
F 0.25778049 +1 -0.58606953 +1 2.51176802 +1
F 3.23656011 +1 -1.82299986 +1 4.67682319 +1
F 2.33854743 +1 -3.33316825 +1 1.61620971 +1
F 1.05731003 +1 -3.23214275 +1 5.42345623 +1
F -0.82298805 +1 -1.97148270 +1 4.21514903 +1
F 3.49830162 +1 -1.43106209 +1 2.53732860 +1
F 3.96609186 +1 -4.74426680 +1 2.45412409 +1
F 6.27337021 +1 -0.12677215 +1 3.10052847 +1
F 5.88439703 +1 0.83558797 +1 5.46941460 +1
Y 1.08355846 +1 0.81867525 +1 6.23598872 +1
Y -1.45228519 +1 -1.23561663 +1 8.43859681 +1
Y -3.80136231 +1 -4.56524711 +1 8.44248292 +1
Y 4.20047871 +1 3.21002196 +1 7.02247179 +1
Li -4.54520551 +1 -1.47347502 +1 8.67233425 +1
Li 2.94676378 +1 3.10415023 +1 4.47381397 +1
Li 0.99951893 +1 0.87221508 +1 3.21195912 +1
Li -1.90236155 +1 -1.54571372 +1 5.76268623 +1
F -1.97829549 +1 -4.18951232 +1 9.79543476 +1
F -3.39492991 +1 -2.52852630 +1 9.45095727 +1
F 5.78022476 +1 4.72612664 +1 7.19690196 +1
F 5.42162877 +1 1.34807135 +1 7.66700615 +1
F -1.62653824 +1 -3.16646793 +1 7.31519320 +1
F -1.67262765 +1 -2.15452515 +1 10.66386966 +1
F 1.12098724 +1 -1.22404591 +1 7.25649790 +1
F -0.70496252 +1 2.08006792 +1 6.80974117 +1
F 2.30409823 +1 0.38026556 +1 8.31900142 +1
F 1.87108121 +1 -0.19246017 +1 4.36120960 +1
F -0.11919287 +1 0.52868516 +1 8.07188793 +1
F -1.12035390 +1 -0.15167405 +1 6.30307371 +1
F 3.37065530 +1 1.72724097 +1 5.58963187 +1
F 3.12176034 +1 -0.24306505 +1 6.25358856 +1
F 6.35486230 +1 2.88098902 +1 5.87555454 +1
F 5.14492394 +1 3.23945248 +1 9.00899105 +1
Tv -0.49284594 +1 5.93163989 +1 5.93804317 +1
Tv 2.37552250 +1 -5.40494407 +1 5.63956051 +1
Tv 11.48459592 +1 2.75785523 +1 -4.71701555 +1