SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:03:34 2021
No. of days remaining = 364
Empirical Formula: Ge32 F64 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium(ii) fluoride (GeF2)
h=-157.4 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5347.84331 KCAL/MOL = -22375.37639 KJ/MOL
H.o.F. per unit cell = -167.12010 KCAL, for 32 unit cells, unit cell = Ge1 F2
TOTAL ENERGY = -32726.80867 EV
ELECTRONIC ENERGY = -87996144.29519 EV
CORE-CORE REPULSION = 87963417.48653 EV
VOLUME OF UNIT CELL = 196.126 CUBIC ANGSTROMS
DENSITY = 3.745 GRAMS/CC
A = 4.920 ANGSTROMS
B = 8.091 ANGSTROMS
C = 4.927 ANGSTROMS
ALPHA = 90.009 DEGREES
BETA = 89.888 DEGREES
GAMMA = 90.144 DEGREES
VOLUME OF CLUSTER = 1569.00456 ANGSTROMS**3 = 944.876 CM**3/MOLE
GRADIENT NORM = 4.89796 = 0.49990 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 4.305258 EV
HOMO LUMO ENERGIES (EV) = -4.305 3.589
MOLECULAR WEIGHT = 3538.7776
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.02 GPa
Tv( 98) Pressure: 0.23 GPa
Tv( 99) Pressure: 0.02 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 2 MINUTES AND 49.273 SECONDS
COMPUTATION TIME = 2 MINUTES AND 47.987 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium(ii) fluoride (GeF2)
h=-157.4 hr=guess
Ge 0.34091121 +1 -0.62773644 +1 -0.58407175 +1
Ge -3.65233892 +1 -1.81227067 +1 0.70246839 +1
Ge 3.37500145 +1 -1.62675132 +1 -1.83734524 +1
F 0.03215271 +1 -1.89378110 +1 0.63236165 +1
F -0.30919490 +1 -1.54758161 +1 -1.84067776 +1
F -4.69017020 +1 -2.01853820 +1 2.01537835 +1
F 4.44303238 +1 -1.31708335 +1 -0.56697944 +1
F -2.16019458 +1 -2.20461884 +1 1.59858743 +1
F 1.90290647 +1 -1.14488878 +1 -0.95848114 +1
F -3.51704150 +1 -0.16254174 +1 1.02683792 +1
F 0.52230069 +1 0.87805272 +1 -1.51768881 +1
Ge -0.59522672 +1 -2.71643424 +1 1.96374022 +1
Ge 3.06138425 +1 -4.73524412 +1 -0.41509781 +1
Ge -0.93951160 +1 -5.92679721 +1 0.81874460 +1
Ge 6.08782451 +1 -5.69990138 +1 -1.71232088 +1
F 2.74606316 +1 -5.99045287 +1 0.81098416 +1
F 2.39940323 +1 -5.66425304 +1 -1.65864633 +1
F -1.98119235 +1 -6.12912653 +1 2.12815841 +1
F 7.15845845 +1 -5.40189167 +1 -0.44238541 +1
F 0.53953122 +1 -6.30044874 +1 1.74467777 +1
F 4.61972199 +1 -5.25507902 +1 -0.80314369 +1
F -0.80624006 +1 -4.27337852 +1 1.12220672 +1
F 3.22863726 +1 -3.24245077 +1 -1.37290686 +1
Ge 2.09856507 +1 -6.81618041 +1 2.13100529 +1
Ge 7.06705474 +1 3.82685528 +1 -0.81677067 +1
Ge 3.07955218 +1 2.64103989 +1 0.47081853 +1
Ge 10.10826436 +1 2.83605084 +1 -2.05804741 +1
F 6.77204967 +1 2.56349796 +1 0.40349557 +1
F 6.42242278 +1 2.89980167 +1 -2.07334648 +1
F 2.04399329 +1 2.43250871 +1 1.78811832 +1
F 11.17295998 +1 3.14258094 +1 -0.78498992 +1
F 4.57782447 +1 2.24554406 +1 1.35413780 +1
F 8.63141015 +1 3.31234598 +1 -1.18327522 +1
F 3.22330042 +1 4.29097643 +1 0.79342488 +1
F 7.25605220 +1 5.33756298 +1 -1.74088054 +1
Ge 6.14242506 +1 1.74009099 +1 1.73168176 +1
Ge 9.78951804 +1 -0.27654590 +1 -0.64777709 +1
Ge 5.79382504 +1 -1.47151472 +1 0.58773516 +1
Ge 12.81881194 +1 -1.23895777 +1 -1.93073724 +1
F 9.48691203 +1 -1.52872132 +1 0.58146533 +1
F 9.13209864 +1 -1.21314309 +1 -1.88975311 +1
F 4.75470996 +1 -1.67430056 +1 1.90107613 +1
F 13.89139474 +1 -0.94292372 +1 -0.66251010 +1
F 7.27871448 +1 -1.84918812 +1 1.50025639 +1
F 11.34854435 +1 -0.79659682 +1 -1.02551365 +1
F 5.93476822 +1 0.18140856 +1 0.89114545 +1
F 9.96766760 +1 1.21706998 +1 -1.60334681 +1
Ge 8.83849860 +1 -2.36070254 +1 1.89685616 +1
Ge 0.41137794 +1 -0.46298521 +1 4.33935136 +1
Ge -3.60005847 +1 -1.68313089 +1 5.65278339 +1
Ge 3.44873482 +1 -1.45752769 +1 3.09415418 +1
F 0.09282416 +1 -1.74123759 +1 5.54322020 +1
F -0.23511764 +1 -1.37160282 +1 3.07591107 +1
F -4.65335851 +1 -1.88574140 +1 6.95432447 +1
F 4.52304997 +1 -1.15859002 +1 4.36051614 +1
F -2.09360403 +1 -2.08479285 +1 6.51682089 +1
F 1.97245573 +1 -0.98688585 +1 3.97609041 +1
F -3.44614822 +1 -0.03574071 +1 5.98906534 +1
F 0.60863778 +1 1.03550963 +1 3.39162797 +1
Ge -0.51999937 +1 -2.56459437 +1 6.88505616 +1
Ge 3.13762830 +1 -4.57056009 +1 4.50626095 +1
Ge -0.87720087 +1 -5.79424553 +1 5.76616346 +1
Ge 6.16218038 +1 -5.53509881 +1 3.21266897 +1
F 2.80600847 +1 -5.83293557 +1 5.72272070 +1
F 2.47192396 +1 -5.48320507 +1 3.25427901 +1
F -1.93437786 +1 -5.99846573 +1 7.06523500 +1
F 7.23943274 +1 -5.24458796 +1 4.47767478 +1
F 0.61017106 +1 -6.18089366 +1 6.66957266 +1
F 4.69267180 +1 -5.10604339 +1 4.12980926 +1
F -0.73268358 +1 -4.14337870 +1 6.08782751 +1
F 3.32001927 +1 -3.08239230 +1 3.53899910 +1
Ge 2.17978223 +1 -6.66680254 +1 7.05216207 +1
Ge 7.14037313 +1 3.99813744 +1 4.10837607 +1
Ge 3.13304318 +1 2.77073886 +1 5.41955460 +1
Ge 10.18186942 +1 3.00620001 +1 2.87394320 +1
F 6.82298953 +1 2.71629802 +1 5.30833146 +1
F 6.49876366 +1 3.08746031 +1 2.84162645 +1
F 2.08208971 +1 2.56835629 +1 6.72620305 +1
F 11.25675951 +1 3.30287243 +1 4.14103648 +1
F 4.63908264 +1 2.36182395 +1 6.27980872 +1
F 8.70345522 +1 3.47408532 +1 3.75418743 +1
F 3.29164382 +1 4.41610316 +1 5.75609191 +1
F 7.34420699 +1 5.49738914 +1 3.16159869 +1
Ge 6.21440605 +1 1.88680889 +1 6.64743612 +1
Ge 9.86357012 +1 -0.11160838 +1 4.27407319 +1
Ge 5.85310686 +1 -1.34502338 +1 5.53436360 +1
Ge 12.89593643 +1 -1.06965963 +1 2.99264670 +1
F 9.53792406 +1 -1.37842237 +1 5.48772892 +1
F 9.20170555 +1 -1.02606160 +1 3.02082163 +1
F 4.79796908 +1 -1.54948030 +1 6.83535738 +1
F 13.97072649 +1 -0.78422154 +1 4.26043445 +1
F 7.34233269 +1 -1.73174369 +1 6.43458044 +1
F 11.42010884 +1 -0.64494925 +1 3.90189895 +1
F 6.00164981 +1 0.30452955 +1 5.85256760 +1
F 10.05225484 +1 1.37922960 +1 3.31218363 +1
Ge 8.91469066 +1 -2.21312293 +1 6.81781452 +1
Tv 5.43046096 +1 -8.20152402 +1 0.23973712 +1
Tv 13.47068167 +1 8.95482264 +1 -0.45059479 +1
Tv 0.10519101 +1 0.33437759 +1 9.84824398 +1