SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:03:53 2021
No. of days remaining = 364
Empirical Formula: Ge8 I32 = 40 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium(ii) iodide (GeI4) (ICSD 67896)
h=-33.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -310.71656 KCAL/MOL = -1300.03810 KJ/MOL
H.o.F. per unit cell = -38.83957 KCAL, for 8 unit cells, unit cell = Ge1 I4
TOTAL ENERGY = -7885.00528 EV
ELECTRONIC ENERGY = -15007331.54149 EV
CORE-CORE REPULSION = 14999446.53621 EV
VOLUME OF UNIT CELL = 1574.781 CUBIC ANGSTROMS
DENSITY = 4.894 GRAMS/CC
A = 11.612 ANGSTROMS
B = 11.611 ANGSTROMS
C = 11.680 ANGSTROMS
ALPHA = 90.261 DEGREES
BETA = 89.944 DEGREES
GAMMA = 90.084 DEGREES
GRADIENT NORM = 2.73673 = 0.43271 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.118987 EV
HOMO LUMO ENERGIES (EV) = -9.119 -2.142
MOLECULAR WEIGHT = 4641.6640
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.01 GPa
Tv( 42) Pressure: 0.01 GPa
Tv( 43) Pressure: 0.05 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 2 MINUTES AND 57.164 SECONDS
COMPUTATION TIME = 2 MINUTES AND 55.949 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium(ii) iodide (GeI4) (ICSD 67896)
h=-33.9 hr=crc
Ge -0.10467311 +1 0.01700781 +1 -0.05703879 +1
Ge -2.45266956 +1 6.05400283 +1 2.96429205 +1
Ge -6.02594342 +1 -1.84889778 +1 -3.55924554 +1
Ge -1.42461331 +1 -6.88374892 +1 -1.42473152 +1
Ge -2.41272230 +1 3.53463457 +1 -3.01073201 +1
Ge -0.06912440 +1 -2.50186291 +1 -6.02847436 +1
Ge -1.46253139 +1 -4.36077238 +1 4.55822113 +1
Ge -6.05176426 +1 0.67333809 +1 2.42178546 +1
I 0.95870621 +1 -1.60669465 +1 1.30759858 +1
I -1.29516349 +1 6.24430276 +1 0.90148123 +1
I -6.01504007 +1 0.25245425 +1 -2.45313445 +1
I -3.66211933 +1 -7.55760172 +1 -1.83671125 +1
I -3.47910013 +1 5.15939122 +1 -4.37331377 +1
I -1.22830620 +1 -2.69310367 +1 -3.96525393 +1
I -1.46915451 +1 -6.45972706 +1 3.45241263 +1
I -3.81652912 +1 1.34674356 +1 2.83094169 +1
I -2.36422085 +1 -0.64400085 +1 -0.48681971 +1
I -2.44603425 +1 8.15838502 +1 4.09921070 +1
I -4.86032632 +1 -1.67445611 +1 -5.64105060 +1
I -0.33592908 +1 -8.49849425 +1 -0.03807954 +1
I -0.11158959 +1 2.13982490 +1 1.04529367 +1
I -4.71712497 +1 5.38830216 +1 2.56596461 +1
I -4.94190936 +1 -3.49254379 +1 -2.19829972 +1
I -0.23444471 +1 -6.69350299 +1 -3.48979578 +1
I 1.05615714 +1 0.22853452 +1 -2.13606210 +1
I -1.39287406 +1 4.41219053 +1 4.34331120 +1
I -8.27194961 +1 -2.54731811 +1 -3.97525679 +1
I -1.40084975 +1 -4.75893825 +1 -0.31880264 +1
I -0.15594874 +1 4.19908012 +1 -2.57355629 +1
I -0.07529186 +1 -4.60734173 +1 -7.16496954 +1
I -2.62148485 +1 -4.53519736 +1 6.64254373 +1
I -7.14229126 +1 2.28622525 +1 1.03007522 +1
I -2.40377297 +1 1.41022828 +1 -4.11269051 +1
I 2.19549557 +1 -1.83801067 +1 -5.63008589 +1
I -2.54799362 +1 -2.71724109 +1 3.19795112 +1
I -7.24789884 +1 0.48221580 +1 4.48483787 +1
I -3.57790740 +1 3.32275006 +1 -0.93182491 +1
I -1.12339698 +1 -0.85947449 +1 -7.41007855 +1
I 0.78754610 +1 -3.65885295 +1 4.96963846 +1
I -6.07795938 +1 -1.45151024 +1 1.31891474 +1
Tv 4.55800069 +1 2.04235590 +1 10.48314320 +1
Tv 9.44858090 +1 -6.07291564 +1 -2.94397304 +1
Tv 4.95506042 +1 9.77212969 +1 -4.04559628 +1