SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:27:39 2021
No. of days remaining = 364
Empirical Formula: Be16 Br32 = 48 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium dibromide (BeBr2)
h=-84.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1178.04115 KCAL/MOL = -4928.92417 KJ/MOL
H.o.F. per unit cell = -73.62757 KCAL, for 16 unit cells, unit cell = Be1 Br2
TOTAL ENERGY = -7625.13980 EV
ELECTRONIC ENERGY = -22442945.35529 EV
CORE-CORE REPULSION = 22435320.21549 EV
VOLUME OF UNIT CELL = 252.355 CUBIC ANGSTROMS
DENSITY = 4.443 GRAMS/CC
A = 9.472 ANGSTROMS
B = 5.450 ANGSTROMS
C = 4.889 ANGSTROMS
ALPHA = 89.806 DEGREES
BETA = 90.043 DEGREES
GAMMA = 89.756 DEGREES
VOLUME OF CLUSTER = 1009.42174 ANGSTROMS**3 = 607.888 CM**3/MOLE
GRADIENT NORM = 4.66564 = 0.67343 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.042492 EV
HOMO LUMO ENERGIES (EV) = -10.042 0.865
MOLECULAR WEIGHT = 2701.1229
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.03 GPa
Tv( 50) Pressure: 0.00 GPa
Tv( 51) Pressure: 0.05 GPa
SCF CALCULATIONS = 3
WALL-CLOCK TIME = 1 MINUTE AND 50.244 SECONDS
COMPUTATION TIME = 1 MINUTE AND 49.142 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium dibromide (BeBr2)
h=-84.5 hr=crc
Be -0.23644299 +1 0.16757662 +1 0.00503341 +1
Be -4.21713731 +1 -1.13866735 +1 -3.26650244 +1
Be 0.66898915 +1 2.00231099 +1 -1.79541891 +1
Br -5.93915614 +1 -1.05378166 +1 -1.98300729 +1
Br -2.88969557 +1 0.52597338 +1 -2.97747037 +1
Br -4.64812617 +1 -0.96945361 +1 -5.36424203 +1
Br -3.38935028 +1 -3.04745357 +1 -2.72759726 +1
Br -1.06368229 +1 2.08014652 +1 -0.52563762 +1
Br 0.18867478 +1 0.00789609 +1 2.10589779 +1
Br -1.57061247 +1 -1.49343351 +1 -0.27762307 +1
Br 1.50625424 +1 0.10063819 +1 -1.25205268 +1
Be -5.12108075 +1 -2.96988149 +1 -1.45610602 +1
Be 1.56731715 +1 3.82843203 +1 -3.59996709 +1
Be -2.41170018 +1 2.51887815 +1 -6.87163266 +1
Be 2.45912835 +1 5.66344620 +1 -5.40306488 +1
Br -4.13434149 +1 2.60839200 +1 -5.58882602 +1
Br -1.08652070 +1 4.18378069 +1 -6.58659264 +1
Br -2.85538073 +1 2.69104031 +1 -8.96903706 +1
Br -1.57727857 +1 0.61277456 +1 -6.34144002 +1
Br 0.72860156 +1 5.73406217 +1 -4.13291096 +1
Br 1.99753575 +1 3.66552170 +1 -1.50194672 +1
Br 0.23636198 +1 2.16595103 +1 -3.89608973 +1
Br 3.30533149 +1 3.76157840 +1 -4.86310038 +1
Be -3.31396582 +1 0.68992103 +1 -5.07677824 +1
Be -1.05183483 +1 3.79240771 +1 3.23714516 +1
Be -5.02919134 +1 2.48428227 +1 -0.03700620 +1
Be -0.14813677 +1 5.62854717 +1 1.43856291 +1
Br -6.77287558 +1 2.55357868 +1 1.22149197 +1
Br -3.69499464 +1 4.14712963 +1 0.25170003 +1
Br -5.46459070 +1 2.65186442 +1 -2.13467542 +1
Br -4.20007572 +1 0.57584592 +1 0.50198271 +1
Br -1.88103478 +1 5.70361909 +1 2.70798079 +1
Br -0.61514605 +1 3.62018202 +1 5.33393837 +1
Br -2.38461465 +1 2.13147477 +1 2.95790233 +1
Br 0.67273526 +1 3.71291179 +1 1.95607461 +1
Be -5.93113795 +1 0.65463194 +1 1.77391866 +1
Be 0.75720480 +1 7.44941322 +1 -0.36635713 +1
Be -3.22034761 +1 6.14103694 +1 -3.64478753 +1
Be 1.65105098 +1 9.28079899 +1 -2.17199880 +1
Br -4.96723729 +1 6.22290100 +1 -2.39488089 +1
Br -1.89050180 +1 7.80538171 +1 -3.35422853 +1
Br -3.65496828 +1 6.30731882 +1 -5.74108785 +1
Br -2.39569817 +1 4.23226535 +1 -3.10051064 +1
Br -0.07828805 +1 9.35643942 +1 -0.89683007 +1
Br 1.19342221 +1 7.28079621 +1 1.73109968 +1
Br -0.57477750 +1 5.79048558 +1 -0.66032552 +1
Br 2.47308178 +1 7.36391182 +1 -1.65250088 +1
Be -4.13766774 +1 4.31752766 +1 -1.84623236 +1
Tv 8.80998784 +1 -0.97281633 +1 3.34113696 +1
Tv 3.59913319 +1 7.32283632 +1 -7.22647464 +1
Tv -1.64718214 +1 7.19095559 +1 6.41640897 +1