SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:55:54 2021
No. of days remaining = 364
Empirical Formula: B16 I48 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron triiodide (BI3) (ICSD 173375)
h=-17 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -162.24091 KCAL/MOL = -678.81598 KJ/MOL
H.o.F. per unit cell = -10.14006 KCAL, for 16 unit cells, unit cell = B1 I3
TOTAL ENERGY = -11657.88936 EV
ELECTRONIC ENERGY = -26174853.39022 EV
CORE-CORE REPULSION = 26163195.50087 EV
VOLUME OF UNIT CELL = 293.154 CUBIC ANGSTROMS
DENSITY = 4.435 GRAMS/CC
A = 7.029 ANGSTROMS
B = 6.941 ANGSTROMS
C = 6.942 ANGSTROMS
ALPHA = 120.054 DEGREES
BETA = 89.971 DEGREES
GAMMA = 89.657 DEGREES
VOLUME OF CLUSTER = 2345.22839 ANGSTROMS**3 = 1412.329 CM**3/MOLE
GRADIENT NORM = 8.75814 = 1.09477 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.391470 EV
HOMO LUMO ENERGIES (EV) = -9.391 -3.051
MOLECULAR WEIGHT = 6264.3760
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.13 GPa
Tv( 66) Pressure: -0.11 GPa
Tv( 67) Pressure: -0.07 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 18 MINUTES AND 54.094 SECONDS
COMPUTATION TIME = 18 MINUTES AND 45.140 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron triiodide (BI3) (ICSD 173375)
h=-17 hr=guess
B -0.03127205 +1 -0.00307984 +1 0.04995567 +1
I 2.08144905 +1 -0.05540792 +1 -0.00290444 +1
I 4.46727258 +1 1.57053507 +1 -3.16777335 +1
I -1.02515088 +1 1.57854042 +1 1.03786062 +1
I 1.23820835 +1 0.08903745 +1 -4.04669492 +1
I -1.14693689 +1 -1.53516546 +1 -0.88594795 +1
B 3.34977442 +1 0.03567420 +1 -4.09803848 +1
I 4.34455757 +1 -1.54873803 +1 -5.08044722 +1
B -0.02604385 +1 -3.73222144 +1 6.00108696 +1
I 2.08643779 +1 -3.78104313 +1 5.94386466 +1
I 4.47572609 +1 -2.16592834 +1 2.79574238 +1
I -1.01756715 +1 -2.15010045 +1 6.99098488 +1
I 1.24380878 +1 -3.64076149 +1 1.90968190 +1
I -1.14326007 +1 -5.26629026 +1 5.07083472 +1
B 3.35561457 +1 -3.69249812 +1 1.85895273 +1
I 4.35043882 +1 -5.27622713 +1 0.87234901 +1
B -3.75279394 +1 -5.00277215 +1 -3.00772745 +1
I -1.64010764 +1 -5.05312205 +1 -3.05361808 +1
I 0.74952499 +1 -3.43189702 +1 -6.23378245 +1
I -4.75612067 +1 -3.42271444 +1 -2.02620619 +1
I -2.48495201 +1 -4.91186137 +1 -7.09607985 +1
I -4.86629711 +1 -6.53489040 +1 -3.94576456 +1
B -0.37317069 +1 -4.96745443 +1 -7.15804880 +1
I 0.61818635 +1 -6.55311096 +1 -8.14245089 +1
B -3.74500119 +1 -8.74133819 +1 2.94263490 +1
I -1.63271191 +1 -8.79105218 +1 2.88617342 +1
I 0.74928092 +1 -7.16309810 +1 -0.26328535 +1
I -4.73960445 +1 -7.15754615 +1 3.92777987 +1
I -2.47775430 +1 -8.64513683 +1 -1.14821591 +1
I -4.86249051 +1 -10.27700121 +1 2.01586482 +1
B -0.36513936 +1 -8.69650099 +1 -1.20138437 +1
I 0.63571324 +1 -10.27363634 +1 -2.18823454 +1
B -3.22912463 +1 5.21621195 +1 3.30875827 +1
I -1.11790949 +1 5.15149601 +1 3.25240724 +1
I 1.27245764 +1 6.79641351 +1 0.09088416 +1
I -4.20922461 +1 6.80464301 +1 4.30065854 +1
I -1.96036025 +1 5.31764100 +1 -0.78092792 +1
I -4.35754288 +1 3.69051326 +1 2.37545042 +1
B 0.15135199 +1 5.26090785 +1 -0.83316750 +1
I 1.13807878 +1 3.66859857 +1 -1.81115211 +1
B -3.22472698 +1 1.48539215 +1 9.25717647 +1
I -1.11258678 +1 1.43016557 +1 9.20198144 +1
I 1.28191991 +1 3.05474732 +1 6.06888562 +1
I -4.20764500 +1 3.07044292 +1 10.25023388 +1
I -1.95195612 +1 1.58797515 +1 5.17767008 +1
I -4.34714967 +1 -0.04345178 +1 8.32436235 +1
B 0.15987129 +1 1.53039584 +1 5.12938242 +1
I 1.14683672 +1 -0.05405731 +1 4.13939448 +1
B -6.95060390 +1 0.21283168 +1 0.25251825 +1
I -4.83918577 +1 0.15336159 +1 0.19848595 +1
I -2.45070663 +1 1.78247919 +1 -2.95001625 +1
I -7.93872299 +1 1.79810723 +1 1.24207153 +1
I -5.68105675 +1 0.30905413 +1 -3.83251705 +1
I -8.07479605 +1 -1.31395936 +1 -0.68282041 +1
B -3.56883409 +1 0.25085348 +1 -3.88470592 +1
I -2.57828433 +1 -1.33491038 +1 -4.86918100 +1
B -6.94539556 +1 -3.52526863 +1 6.20688092 +1
I -4.83329565 +1 -3.57959015 +1 6.14739990 +1
I -2.44258575 +1 -1.94808226 +1 3.00375794 +1
I -7.93201314 +1 -1.93507168 +1 7.18806004 +1
I -5.67771801 +1 -3.41484182 +1 2.12412697 +1
I -8.06818136 +1 -5.05951670 +1 5.28330048 +1
B -3.56624039 +1 -3.47545407 +1 2.06809593 +1
I -2.57765980 +1 -5.06022969 +1 1.08037189 +1
Tv 0.02675835 +1 -7.43548475 +1 11.93103931 +1
Tv -7.45355685 +1 -9.98965554 +1 -6.11084597 +1
Tv -6.40427174 +1 10.44518979 +1 6.53213161 +1