SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:56:33 2021
No. of days remaining = 364
Empirical Formula: Y24 F72 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Yttrium(iii) trifluoride (YF3) (ICSD 15961)
h=-411.1 hr=hwic2002
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -10197.03600 KCAL/MOL = -42664.39860 KJ/MOL
H.o.F. per unit cell = -424.87650 KCAL, for 24 unit cells, unit cell = Y1 F3
TOTAL ENERGY = -34700.41050 EV
ELECTRONIC ENERGY = -76723626.92927 EV
CORE-CORE REPULSION = 76688926.51876 EV
VOLUME OF UNIT CELL = 142.149 CUBIC ANGSTROMS
DENSITY = 5.113 GRAMS/CC
A = 5.130 ANGSTROMS
B = 5.168 ANGSTROMS
C = 5.408 ANGSTROMS
ALPHA = 90.927 DEGREES
BETA = 90.159 DEGREES
GAMMA = 82.557 DEGREES
VOLUME OF CLUSTER = 1137.19332 ANGSTROMS**3 = 684.833 CM**3/MOLE
GRADIENT NORM = 4.57763 = 0.46720 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 9.019056 EV
HOMO LUMO ENERGIES (EV) = -9.019 -1.076
MOLECULAR WEIGHT = 3501.6264
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.04 GPa
Tv( 98) Pressure: 0.02 GPa
Tv( 99) Pressure: 0.08 GPa
SCF CALCULATIONS = 65
WALL-CLOCK TIME = 1 HOUR 1 MINUTE AND 56.412 SECONDS
COMPUTATION TIME = 1 HOUR 0 MINUTE AND 48.369 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Yttrium(iii) trifluoride (YF3) (ICSD 15961)
h=-411.1 hr=hwic2002
Y 0.82041624 +1 -0.72764986 +1 0.23463907 +1
Y 4.26114175 +1 1.21168805 +1 -0.07803566 +1
Y 1.00263821 +1 3.29153764 +1 -0.08479756 +1
F -2.36669732 +1 -3.11084643 +1 3.95249043 +1
F 1.99110263 +1 1.28436125 +1 0.44400269 +1
F -1.50869574 +1 -0.85092642 +1 -2.57517967 +1
F -1.46743845 +1 0.18227594 +1 0.28867700 +1
F -0.42945216 +1 -2.90908214 +1 2.00428634 +1
F -0.64576642 +1 -2.20020145 +1 -0.58548739 +1
F -0.24377647 +1 -0.04101330 +1 2.20640314 +1
F 3.35429190 +1 -0.61978704 +1 -1.17748718 +1
F 0.28067603 +1 1.36033285 +1 -1.04564784 +1
Y -3.94974275 +1 2.82817461 +1 -2.90642225 +1
Y -0.46335979 +1 1.12456739 +1 -3.18906125 +1
Y -0.47504401 +1 5.02175647 +1 -3.33243656 +1
F -4.37235879 +1 1.46774809 +1 -1.01777498 +1
F -1.65087815 +1 3.17588714 +1 -3.03451560 +1
F -5.14553967 +1 0.81908691 +1 -5.74698895 +1
F -6.07926904 +1 3.25009145 +1 -1.53969674 +1
F -4.20893270 +1 0.39863906 +1 -3.03652301 +1
F -5.91997554 +1 2.05065012 +1 -3.80899756 +1
F -2.32541246 +1 1.38459811 +1 -1.93362881 +1
F -2.43616683 +1 1.46698785 +1 -4.34714841 +1
F -2.77699754 +1 5.15553979 +1 -4.03839858 +1
Y -0.52172272 +1 -2.86112010 +1 -2.96544475 +1
Y 3.01536951 +1 -4.68706411 +1 -3.28684759 +1
Y 2.85278846 +1 -0.82642390 +1 -3.35229461 +1
F -2.47036760 +1 -3.63221104 +1 -3.73551260 +1
F 1.79312657 +1 -2.82917673 +1 -2.84206759 +1
F -0.47494108 +1 -2.89677182 +1 -5.28494525 +1
F -2.83925148 +1 -2.77219689 +1 -1.31362973 +1
F -0.81720851 +1 -5.67457672 +1 -2.98878067 +1
F -1.70088295 +1 -5.03979526 +1 -5.60444716 +1
F -0.69182453 +1 -4.30285120 +1 -1.19177235 +1
F 0.89135604 +1 -4.45642045 +1 -4.11359287 +1
F 0.48353385 +1 -0.90783294 +1 -4.13233761 +1
Y -3.09959209 +1 -3.06980020 +1 -6.00870887 +1
Y 0.35713647 +1 -1.03679406 +1 -6.41151827 +1
Y -2.96552272 +1 0.92810032 +1 -6.41316043 +1
F -7.15286401 +1 -2.16867938 +1 -2.74929968 +1
F -1.91840586 +1 -1.05505235 +1 -5.87897587 +1
F -5.25475683 +1 -2.98783288 +1 -8.73414614 +1
F -5.36656207 +1 -2.03204549 +1 -6.05717514 +1
F -4.03253838 +1 -5.03706880 +1 -4.60177802 +1
F -4.56397432 +1 -4.43186815 +1 -6.97608650 +1
F -4.29289472 +1 -2.42376301 +1 -4.14150909 +1
F -1.34248190 +1 -3.47785929 +1 -7.37026701 +1
F -3.67688818 +1 -1.14989002 +1 -7.33336106 +1
Y 3.02968090 +1 3.16072873 +1 -3.65915967 +1
Y 7.06626532 +1 2.92413535 +1 -2.34832564 +1
Y 5.75764443 +1 6.04456320 +1 -4.20441714 +1
F 0.96764689 +1 -0.77605468 +1 -1.99645780 +1
F 5.32934826 +1 3.12065600 +1 -0.85562956 +1
F 4.60498990 +1 2.80616121 +1 -5.34353408 +1
F 1.19061774 +1 3.74744630 +1 -2.32692921 +1
F 3.94562137 +1 1.03580053 +1 -4.06923213 +1
F 1.79653856 +1 1.21634310 +1 -3.43424012 +1
F 3.10960373 +1 2.52797823 +1 -1.51602689 +1
F 5.85720486 +1 0.16551721 +1 -2.70459689 +1
F 3.55466533 +1 5.27830696 +1 -4.56054776 +1
Y 0.52513119 +1 2.98428835 +1 -6.71929405 +1
Y 4.36015365 +1 4.00341070 +1 -7.33273666 +1
Y 2.17862662 +1 6.81200342 +1 -5.54036553 +1
F -4.12329336 +1 3.02525836 +1 -5.17861160 +1
F 2.54039100 +1 3.63364998 +1 -5.90950359 +1
F 0.63028798 +1 4.41848158 +1 -8.52347861 +1
F -0.96523066 +1 4.43947411 +1 -5.51458205 +1
F -0.15574093 +1 1.11186183 +1 -5.46776400 +1
F -1.76778264 +1 2.86781116 +1 -6.87572343 +1
F 0.79978992 +1 3.33195627 +1 -4.43527473 +1
F 2.60266375 +1 2.75582857 +1 -8.22163009 +1
F 0.67564388 +1 5.61674235 +1 -6.69705981 +1
Y 3.90027626 +1 -2.91231894 +1 -6.75036075 +1
Y 7.85564200 +1 -1.82022201 +1 -7.39922558 +1
Y 5.58670066 +1 0.78200702 +1 -5.62007327 +1
F 1.65365261 +1 -3.02011320 +1 -6.81582089 +1
F 5.02172176 +1 -1.06153820 +1 -4.31982119 +1
F 3.77237932 +1 -1.71541409 +1 -8.71853137 +1
F 2.50239825 +1 -1.41849150 +1 -5.49746956 +1
F 2.82887544 +1 -4.86036178 +1 -5.58476761 +1
F 4.51956584 +1 -4.19155923 +1 -9.31982567 +1
F 4.37519581 +1 -3.28237102 +1 -4.62588965 +1
F 5.93787406 +1 -3.04348324 +1 -7.79347831 +1
F 4.27553133 +1 -0.58815347 +1 -6.86685617 +1
Y -0.88798482 +1 0.76939893 +1 -9.84947285 +1
Y 3.15543869 +1 0.53203115 +1 -8.68775385 +1
Y 1.81750191 +1 3.77428443 +1 -10.39653828 +1
F -2.07162263 +1 -1.18435623 +1 -9.22788822 +1
F 1.52514286 +1 0.77617740 +1 -7.16002196 +1
F 0.15910663 +1 0.47251297 +1 -11.88274467 +1
F -3.17730858 +1 1.03712323 +1 -8.70741074 +1
F 0.28924057 +1 -1.75571065 +1 -8.46769581 +1
F -0.32495469 +1 -1.38823164 +1 -10.71819887 +1
F -0.97316551 +1 0.55289069 +1 -7.57853467 +1
F 1.37234366 +1 0.04764834 +1 -9.94069897 +1
F -0.02434269 +1 2.87430823 +1 -11.52959483 +1
Tv -7.31360044 +1 3.58084436 +1 -6.24034074 +1
Tv -0.55116192 +1 -8.20440752 +1 -6.26309360 +1
Tv 7.58701396 +1 4.49290223 +1 -6.26435218 +1