SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:00:39 2021
No. of days remaining = 364
Empirical Formula: Ge48 = 48 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium (Ge) (ICSD 256961) hexagonal
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -104.27112 KCAL/MOL = -436.27035 KJ/MOL
H.o.F. per unit cell = -2.17231 KCAL, for 48 unit cells, unit cell = Ge1
TOTAL ENERGY = -4251.11040 EV
ELECTRONIC ENERGY = -12657310.77553 EV
CORE-CORE REPULSION = 12653059.66512 EV
VOLUME OF UNIT CELL = 452.271 CUBIC ANGSTROMS
DENSITY = 6.396 GRAMS/CC
A = 5.466 ANGSTROMS
B = 9.742 ANGSTROMS
C = 9.794 ANGSTROMS
ALPHA = 119.859 DEGREES
BETA = 89.860 DEGREES
GAMMA = 89.956 DEGREES
VOLUME OF CLUSTER = 904.54196 ANGSTROMS**3 = 544.728 CM**3/MOLE
GRADIENT NORM = 12.18535 = 1.75880 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 10.416690 EV
HOMO LUMO ENERGIES (EV) = -10.417 -6.357
MOLECULAR WEIGHT = 3484.3200
Pressure required to constrain translation vectors
Tv( 49) Pressure: -0.12 GPa
Tv( 50) Pressure: 0.43 GPa
Tv( 51) Pressure: 0.49 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 1 MINUTE AND 52.625 SECONDS
COMPUTATION TIME = 1 MINUTE AND 51.937 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium (Ge) (ICSD 256961) hexagonal
h=0 hr=element
Ge 0.19278086 +1 -0.00846238 +1 0.03127092 +1
Ge 0.75056498 +1 -2.80723141 +1 4.85813637 +1
Ge -1.68512554 +1 -2.81625534 +1 -4.89632275 +1
Ge -0.99634757 +1 2.82486312 +1 4.86619168 +1
Ge 1.97046961 +1 -5.64143232 +1 0.01253749 +1
Ge 2.89153441 +1 -6.57864231 +1 6.37220295 +1
Ge 2.95606143 +1 0.31503845 +1 7.38261475 +1
Ge 2.97482367 +1 -2.24507508 +1 0.89644447 +1
Ge -0.14855324 +1 -1.87612661 +1 -1.49693658 +1
Ge -0.14323752 +1 -0.36372373 +1 2.41877401 +1
Ge -0.10768198 +1 2.24138457 +1 -0.85355564 +1
Ge 1.11636722 +1 -0.94602151 +1 6.38497504 +1
Ge 1.12128294 +1 -2.47725406 +1 2.47354494 +1
Ge 1.08840508 +1 -5.05205335 +1 5.74222610 +1
Ge -1.94583083 +1 3.73180985 +1 -1.46033425 +1
Ge -2.00025912 +1 -3.11605250 +1 -2.49864487 +1
Ge -2.00594960 +1 -0.57018347 +1 3.98785846 +1
Ge -0.70174802 +1 -3.80548067 +1 1.53090726 +1
Ge -0.75779332 +1 -5.23713787 +1 7.33381778 +1
Ge -0.68909973 +1 0.56370017 +1 5.73851032 +1
Ge 1.67353650 +1 0.94816462 +1 3.39468733 +1
Ge 1.72971067 +1 2.44580472 +1 -2.45164284 +1
Ge 1.66736603 +1 -3.37960332 +1 -0.86065556 +1
Ge 2.63069229 +1 -0.00412015 +1 9.77549046 +1
Ge 5.69592414 +1 -0.02042468 +1 0.04219389 +1
Ge 6.25169227 +1 -2.82691932 +1 4.86948607 +1
Ge 3.81429343 +1 -2.82888188 +1 -4.86832575 +1
Ge 4.47101682 +1 2.80407676 +1 4.88178819 +1
Ge 7.43494255 +1 -5.66110698 +1 0.02746958 +1
Ge 8.38541486 +1 -6.57724968 +1 6.37144139 +1
Ge 8.44116030 +1 0.28375643 +1 7.39824722 +1
Ge 8.45413986 +1 -2.26525725 +1 0.92043279 +1
Ge 5.32851625 +1 -1.88390057 +1 -1.48172224 +1
Ge 5.31849489 +1 -0.36915289 +1 2.42342673 +1
Ge 5.35631550 +1 2.22198325 +1 -0.84542332 +1
Ge 6.59307874 +1 -0.95917233 +1 6.39623184 +1
Ge 6.58579379 +1 -2.48089347 +1 2.48110804 +1
Ge 6.55859867 +1 -5.07782041 +1 5.75071159 +1
Ge 3.55074158 +1 3.74748241 +1 -1.46717024 +1
Ge 3.48688931 +1 -3.14544497 +1 -2.47448034 +1
Ge 3.47223682 +1 -0.58805197 +1 4.01271062 +1
Ge 4.76798701 +1 -3.79152440 +1 1.50476052 +1
Ge 4.71788162 +1 -5.27451949 +1 7.34760046 +1
Ge 4.77764942 +1 0.54860384 +1 5.77062752 +1
Ge 7.13837896 +1 0.95670493 +1 3.37660645 +1
Ge 7.19889205 +1 2.40378532 +1 -2.44075785 +1
Ge 7.13445571 +1 -3.39341972 +1 -0.83228928 +1
Ge 8.13217495 +1 -0.02218882 +1 9.79531974 +1
Tv 10.93155757 +1 -0.00742545 +1 0.03422438 +1
Tv 0.03792498 +1 0.01435207 +1 -9.74149307 +1
Tv 0.01447149 +1 8.48684496 +1 4.88889191 +1