SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:10:13 2021
No. of days remaining = 364
Empirical Formula: Br48 = 48 atoms
MERS=(1,3,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bromine (Br2) (ICSD 24019)
H=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -157.02388 KCAL/MOL = -656.98792 KJ/MOL
H.o.F. per unit cell = -6.54266 KCAL, for 24 unit cells, unit cell = Br2
TOTAL ENERGY = -10680.10235 EV
ELECTRONIC ENERGY = -24715613.84403 EV
CORE-CORE REPULSION = 24704933.74168 EV
VOLUME OF UNIT CELL = 224.211 CUBIC ANGSTROMS
DENSITY = 4.734 GRAMS/CC
A = 8.816 ANGSTROMS
B = 4.457 ANGSTROMS
C = 5.709 ANGSTROMS
ALPHA = 89.688 DEGREES
BETA = 91.753 DEGREES
GAMMA = 89.283 DEGREES
VOLUME OF CLUSTER = 1345.26327 ANGSTROMS**3 = 810.136 CM**3/MOLE
GRADIENT NORM = 26.58571 = 3.83732 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 10.321287 EV
HOMO LUMO ENERGIES (EV) = -10.321 -2.817
MOLECULAR WEIGHT = 3835.3920
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.53 GPa
Tv( 50) Pressure: 0.87 GPa
Tv( 51) Pressure: 0.21 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 26 MINUTES AND 54.205 SECONDS
COMPUTATION TIME = 26 MINUTES AND 39.311 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bromine (Br2) (ICSD 24019)
H=0 hr=element
Br 0.03510118 +1 0.24276657 +1 0.16792490 +1
Br -2.26419766 +1 0.35769449 +1 -0.23632070 +1
Br 2.37078796 +1 -2.16023048 +1 -1.77343587 +1
Br -4.45964022 +1 -2.55283870 +1 -0.13075410 +1
Br -0.83025480 +1 -1.81795723 +1 -2.69792821 +1
Br -1.23882684 +1 -2.98197534 +1 0.74305238 +1
Br 1.31574403 +1 1.17662336 +1 -2.72456379 +1
Br -3.55182115 +1 -0.48422441 +1 2.70898723 +1
Br 1.96885230 +1 -0.98168488 +1 3.96660756 +1
Br -0.33813891 +1 -0.88875375 +1 3.60243963 +1
Br 4.31054521 +1 -3.38342340 +1 2.02087986 +1
Br -2.49608664 +1 -3.80030434 +1 3.66850939 +1
Br 1.06800436 +1 -3.05760830 +1 1.11942346 +1
Br 0.69815546 +1 -4.21337108 +1 4.57870340 +1
Br 3.26513277 +1 -0.06907354 +1 1.06509882 +1
Br -1.59713731 +1 -1.71818775 +1 6.53723686 +1
Br 3.91140859 +1 -2.22529673 +1 7.77771336 +1
Br 1.60066803 +1 -2.12666652 +1 7.45480359 +1
Br 6.21777416 +1 -4.63510095 +1 5.84425554 +1
Br -0.55596059 +1 -5.03800589 +1 7.51894176 +1
Br 3.00800716 +1 -4.28429547 +1 4.93245809 +1
Br 2.63793676 +1 -5.46592206 +1 8.41079182 +1
Br 5.18994116 +1 -1.30220686 +1 4.87575904 +1
Br 0.28420209 +1 -2.98296922 +1 10.40033102 +1
Br 0.02426585 +1 5.65117897 +1 1.96782047 +1
Br -2.27790531 +1 5.75911743 +1 1.58095134 +1
Br 2.26716548 +1 3.25354470 +1 0.07911257 +1
Br -4.54889009 +1 2.82004685 +1 1.71536729 +1
Br -0.93093173 +1 3.56102915 +1 -0.85870090 +1
Br -1.33811936 +1 2.43094824 +1 2.60216365 +1
Br 1.30631492 +1 6.57379940 +1 -0.93505223 +1
Br -3.55433238 +1 4.91008867 +1 4.50446321 +1
Br 1.96120939 +1 4.42791440 +1 5.76342734 +1
Br -0.34726726 +1 4.50748720 +1 5.41035256 +1
Br 4.20890519 +1 2.03868747 +1 3.86418902 +1
Br -2.57300575 +1 1.58102236 +1 5.51498024 +1
Br 0.97080646 +1 2.32705904 +1 2.95494126 +1
Br 0.61161482 +1 1.20035813 +1 6.44396857 +1
Br 3.24733120 +1 5.33082288 +1 2.85518810 +1
Br -1.59402515 +1 3.67518523 +1 8.33425707 +1
Br 3.91657556 +1 3.17524734 +1 9.57450264 +1
Br 1.60227515 +1 3.26174559 +1 9.26164496 +1
Br 6.10853645 +1 0.78371258 +1 7.69426243 +1
Br -0.65087274 +1 0.34083852 +1 9.36538197 +1
Br 2.92553507 +1 1.10274205 +1 6.76305568 +1
Br 2.53303166 +1 -0.04634449 +1 10.27629853 +1
Br 5.17541127 +1 4.11048663 +1 6.66703136 +1
Br 0.28446776 +1 2.40364805 +1 12.19212845 +1
Tv 7.99788043 +1 1.03561344 +1 -3.56176563 +1
Tv 5.77518680 +1 -3.74120173 +1 11.46620415 +1
Tv -0.14847887 +1 10.80891162 +1 3.67400282 +1