SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:06:15 2021
No. of days remaining = 364
Empirical Formula: O48 Ge24 = 72 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium(iv) dioxide (GeO2) (ICSD 59639)
h=-138.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2917.84747 KCAL/MOL = -12208.27381 KJ/MOL
H.o.F. per unit cell = -121.57698 KCAL, for 24 unit cells, unit cell = O2 Ge1
TOTAL ENERGY = -16337.30648 EV
ELECTRONIC ENERGY = -50475914.97561 EV
CORE-CORE REPULSION = 50459577.66913 EV
VOLUME OF UNIT CELL = 129.074 CUBIC ANGSTROMS
DENSITY = 4.037 GRAMS/CC
A = 5.530 ANGSTROMS
B = 5.186 ANGSTROMS
C = 5.190 ANGSTROMS
ALPHA = 119.857 DEGREES
BETA = 89.769 DEGREES
GAMMA = 90.087 DEGREES
VOLUME OF CLUSTER = 1032.58902 ANGSTROMS**3 = 621.839 CM**3/MOLE
GRADIENT NORM = 4.73152 = 0.55761 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 6.773055 EV
HOMO LUMO ENERGIES (EV) = -6.773 -0.036
MOLECULAR WEIGHT = 2510.1312
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.10 GPa
Tv( 74) Pressure: 0.08 GPa
Tv( 75) Pressure: -0.02 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 2 MINUTES AND 35.172 SECONDS
COMPUTATION TIME = 2 MINUTES AND 34.145 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium(iv) dioxide (GeO2) (ICSD 59639)
h=-138.6 hr=crc
Ge -0.13295930 +1 -0.02210133 +1 -0.02334011 +1
Ge 0.54964440 +1 -0.17297170 +1 -3.12984607 +1
Ge 1.05463177 +1 2.92596538 +1 0.09937459 +1
O 0.80751000 +1 1.30161561 +1 0.24712872 +1
O -0.08049520 +1 -0.39944505 +1 -1.62795587 +1
O -0.25405947 +1 3.61211049 +1 -0.62221385 +1
O 0.46142959 +1 -1.24511526 +1 0.89961261 +1
O 1.30965350 +1 3.56438933 +1 1.59980463 +1
O -1.69861200 +1 0.27046064 +1 0.40347379 +1
Ge 2.23125521 +1 -4.31797543 +1 -2.57635044 +1
Ge 2.89963724 +1 -4.47346106 +1 -5.68779947 +1
Ge 3.42724528 +1 -1.37264584 +1 -2.43442326 +1
O 3.17768367 +1 -2.99823299 +1 -2.30971297 +1
O 2.26625258 +1 -4.68507479 +1 -4.18426404 +1
O 2.12027878 +1 -0.67017205 +1 -3.13950731 +1
O 2.83415877 +1 -5.54908486 +1 -1.66871415 +1
O 3.69250460 +1 -0.75666343 +1 -0.92834137 +1
O 0.67022926 +1 -4.02185205 +1 -2.13529918 +1
Ge 3.92538576 +1 2.94770051 +1 -1.27832858 +1
Ge 4.60362471 +1 2.79054758 +1 -4.38511213 +1
Ge 5.11022715 +1 5.89727777 +1 -1.15672473 +1
O 4.86911090 +1 4.27097870 +1 -1.01833134 +1
O 3.98262549 +1 2.55686148 +1 -2.87991489 +1
O 3.79782010 +1 6.56755305 +1 -1.88824281 +1
O 4.51192736 +1 1.73081438 +1 -0.34271101 +1
O 5.35068531 +1 6.54219259 +1 0.34482195 +1
O 2.36048058 +1 3.24269191 +1 -0.85110242 +1
Ge 6.28969017 +1 -1.34742443 +1 -3.83012321 +1
Ge 6.95312507 +1 -1.51042137 +1 -6.94202847 +1
Ge 7.48296639 +1 1.59849009 +1 -3.69304561 +1
O 7.24087988 +1 -0.02889007 +1 -3.57450919 +1
O 6.32751684 +1 -1.72775277 +1 -5.43528738 +1
O 6.17116230 +1 2.28062674 +1 -4.41085770 +1
O 6.88808464 +1 -2.57122111 +1 -2.90996884 +1
O 7.73175719 +1 2.22578040 +1 -2.18743174 +1
O 4.73070619 +1 -1.04817697 +1 -3.38465931 +1
Ge -4.15500455 +1 -0.34259730 +1 -3.25338336 +1
Ge -3.49086814 +1 -0.52034491 +1 -6.36354407 +1
Ge -2.97540633 +1 2.61042503 +1 -3.14809454 +1
O -3.21281858 +1 0.98329221 +1 -3.00049281 +1
O -4.09635045 +1 -0.74809136 +1 -4.85151117 +1
O -4.28758995 +1 3.28223750 +1 -3.87900699 +1
O -3.57087287 +1 -1.55939957 +1 -2.31366726 +1
O -2.73817276 +1 3.26455131 +1 -1.65139077 +1
O -5.72082566 +1 -0.03415089 +1 -2.83252600 +1
Ge -1.79303728 +1 -4.63875926 +1 -5.80714624 +1
Ge -1.14095059 +1 -4.82242305 +1 -8.92186352 +1
Ge -0.60337320 +1 -1.68840641 +1 -5.68251856 +1
O -0.84497849 +1 -3.31639059 +1 -5.56112299 +1
O -1.75055895 +1 -5.03548712 +1 -7.40849938 +1
O -1.91324021 +1 -0.99761296 +1 -6.39616156 +1
O -1.19898175 +1 -5.86094240 +1 -4.87960661 +1
O -0.35455223 +1 -1.06086492 +1 -4.17825681 +1
O -3.35367575 +1 -4.32584687 +1 -5.37082573 +1
Ge -0.09675073 +1 2.62811601 +1 -4.50860987 +1
Ge 0.56365475 +1 2.44435688 +1 -7.61969041 +1
Ge 1.08062984 +1 5.58246827 +1 -4.40645094 +1
O 0.84805411 +1 3.95386917 +1 -4.26645010 +1
O -0.03186387 +1 2.21190815 +1 -6.10400837 +1
O -0.23447836 +1 6.23780365 +1 -5.14883233 +1
O 0.48332643 +1 1.41760742 +1 -3.55889580 +1
O 1.30369688 +1 6.24215486 +1 -2.90846700 +1
O -1.66168952 +1 2.93574947 +1 -4.08484185 +1
Ge 2.26691548 +1 -1.66743135 +1 -7.06023819 +1
Ge 2.91416148 +1 -1.85828245 +1 -10.17634924 +1
Ge 3.45201049 +1 1.28436016 +1 -6.94175215 +1
O 3.21725567 +1 -0.34516242 +1 -6.82429783 +1
O 2.31582487 +1 -2.07603772 +1 -8.65867543 +1
O 2.13785760 +1 1.95372252 +1 -7.66941859 +1
O 2.85855427 +1 -2.88175508 +1 -6.12101163 +1
O 3.68428359 +1 1.92224204 +1 -5.43788035 +1
O 0.70707271 +1 -1.35625178 +1 -6.62063780 +1
Tv 4.71797314 +1 -8.61333646 +1 -5.08495004 +1
Tv 8.12625815 +1 5.94350893 +1 -2.49340976 +1
Tv -8.09150171 +1 -0.66785250 +1 -6.46711087 +1