SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:01:06 2021
No. of days remaining = 364
Empirical Formula: Hf8 Br32 = 40 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hafnium(iv) tetrabromide (HfBr4)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1402.18084 KCAL/MOL = -5866.72462 KJ/MOL
H.o.F. per unit cell = -175.27260 KCAL, for 8 unit cells, unit cell = Hf1 Br4
TOTAL ENERGY = -7958.65460 EV
ELECTRONIC ENERGY = -15156476.74710 EV
CORE-CORE REPULSION = 15148518.09250 EV
VOLUME OF UNIT CELL = 1123.649 CUBIC ANGSTROMS
DENSITY = 5.889 GRAMS/CC
A = 10.384 ANGSTROMS
B = 10.400 ANGSTROMS
C = 10.406 ANGSTROMS
ALPHA = 90.171 DEGREES
BETA = 89.966 DEGREES
GAMMA = 90.059 DEGREES
GRADIENT NORM = 11.64757 = 1.84164 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.193792 EV
HOMO LUMO ENERGIES (EV) = -10.194 -1.785
MOLECULAR WEIGHT = 3984.8480
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.11 GPa
Tv( 42) Pressure: 0.15 GPa
Tv( 43) Pressure: 0.48 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 22 MINUTES AND 13.867 SECONDS
COMPUTATION TIME = 22 MINUTES AND 6.261 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hafnium(iv) tetrabromide (HfBr4)
Hf -0.05891867 +1 0.08185062 +1 -0.00258868 +1
Br -1.08228795 +1 -2.13657686 +1 -0.00054063 +1
Br -1.80757121 +1 1.77469145 +1 0.03108060 +1
Br 1.26617915 +1 0.40887568 +1 -2.01741040 +1
Br 1.36704059 +1 0.39414037 +1 1.94598193 +1
Hf -5.21417515 +1 -0.99220601 +1 -3.68635437 +1
Br -6.97681763 +1 0.69938675 +1 -3.64313862 +1
Br -6.17586227 +1 -3.22997550 +1 -3.70092686 +1
Br -3.83981021 +1 -0.75588110 +1 -1.69429780 +1
Br -3.78311535 +1 -0.71091340 +1 -5.63683240 +1
Hf -3.73606775 +1 4.96104952 +1 -1.82927975 +1
Br -2.32031212 +1 5.23674494 +1 0.14461003 +1
Br -2.39763801 +1 5.18656195 +1 -3.85016040 +1
Br -5.48839314 +1 6.64752337 +1 -1.88406436 +1
Br -4.78601218 +1 2.76334940 +1 -1.83597286 +1
Hf 2.14406817 +1 2.41203387 +1 5.52450796 +1
Br 3.51075221 +1 2.65955918 +1 3.51609538 +1
Br 3.50276483 +1 2.71946509 +1 7.52346450 +1
Br 1.17933509 +1 0.17724079 +1 5.56917663 +1
Br 0.32483904 +1 4.02887568 +1 5.53030029 +1
Hf 1.73545370 +1 4.17208377 +1 -0.00891497 +1
Br 2.73254876 +1 6.40354175 +1 -0.02951842 +1
Br 3.48507683 +1 2.47995371 +1 -0.05104824 +1
Br 0.38775252 +1 3.84788018 +1 1.99310935 +1
Br 0.32203459 +1 3.87665513 +1 -1.96859433 +1
Hf -3.35557595 +1 3.20980362 +1 3.69430987 +1
Br -1.60153375 +1 1.51171603 +1 3.65468180 +1
Br -2.36909687 +1 5.43606912 +1 3.72032965 +1
Br -4.72771418 +1 2.95015989 +1 1.69864358 +1
Br -4.74976628 +1 2.91516883 +1 5.66852350 +1
Hf -4.81787939 +1 -2.77296963 +1 1.84600394 +1
Br -6.22502617 +1 -3.02408770 +1 -0.13677546 +1
Br -6.15381803 +1 -2.98919946 +1 3.87074702 +1
Br -3.04946616 +1 -4.44568406 +1 1.90804251 +1
Br -3.78493931 +1 -0.57060248 +1 1.84395792 +1
Hf -0.44591144 +1 1.87087143 +1 -5.56481474 +1
Br -1.81527925 +1 1.60193337 +1 -3.56167509 +1
Br -1.83034110 +1 1.54954121 +1 -7.54332218 +1
Br 0.51096068 +1 4.11046934 +1 -5.59477702 +1
Br 1.34169457 +1 0.21613823 +1 -5.55628255 +1
Tv 1.47737076 +1 -7.18922859 +1 7.34504742 +1
Tv 1.36205234 +1 -7.22205830 +1 -7.35788808 +1
Tv 10.20584137 +1 2.02884852 +1 -0.05826818 +1