SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:47:12 2021
No. of days remaining = 364
Empirical Formula: Ti16 I48 = 64 atoms
MERS=(2,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Titanium(iii) iodide (TiI3)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1711.38465 KCAL/MOL = -7160.43336 KJ/MOL
H.o.F. per unit cell = -106.96154 KCAL, for 16 unit cells, unit cell = Ti1 I3
TOTAL ENERGY = -12095.19179 EV
ELECTRONIC ENERGY = -28357213.14331 EV
CORE-CORE REPULSION = 28345117.95153 EV
VOLUME OF UNIT CELL = 315.983 CUBIC ANGSTROMS
DENSITY = 4.505 GRAMS/CC
A = 7.940 ANGSTROMS
B = 7.049 ANGSTROMS
C = 6.970 ANGSTROMS
ALPHA = 120.899 DEGREES
BETA = 90.981 DEGREES
GAMMA = 73.048 DEGREES
VOLUME OF CLUSTER = 2527.86428 ANGSTROMS**3 = 1522.314 CM**3/MOLE
GRADIENT NORM = 58.58839 = 7.32355 PER ATOM
(SZ) = 0.000000
(S**2) = 7.769694
NO. OF ALPHA ELECTRONS = 200
NO. OF BETA ELECTRONS = 200
IONIZATION POTENTIAL = 8.067277 EV
ALPHA SOMO LUMO (EV) = -8.070 -3.193
BETA SOMO LUMO (EV) = -8.067 -3.170
MOLECULAR WEIGHT = 6857.8160
Pressure required to constrain translation vectors
Tv( 65) Pressure: 1.39 GPa
Tv( 66) Pressure: -0.17 GPa
Tv( 67) Pressure: 0.55 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 19 MINUTES AND 21.527 SECONDS
COMPUTATION TIME = 19 MINUTES AND 1.756 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Titanium(iii) iodide (TiI3)
Ti -2.03269322 +1 -0.84134235 +1 0.10654956 +1
I 0.20674037 +1 3.49265517 +1 0.09256171 +1
I -3.91119850 +1 0.64316492 +1 -1.87191345 +1
I -0.02452547 +1 0.10673015 +1 -2.12581994 +1
I -4.41269763 +1 -2.68661068 +1 0.28289005 +1
I 0.23447110 +1 0.04426653 +1 2.07600065 +1
I -3.66870206 +1 0.74120900 +1 2.27632585 +1
Ti 2.12911854 +1 1.16360613 +1 -0.18083447 +1
Ti 5.86818510 +1 -1.74212743 +1 -0.52807767 +1
I 8.10208798 +1 2.55298533 +1 -0.56323319 +1
I 3.97501218 +1 -0.17730820 +1 -2.39302095 +1
I 7.90368377 +1 -0.82291901 +1 -2.79719152 +1
I 3.48936465 +1 -3.54627229 +1 -0.26425327 +1
I 8.13844257 +1 -0.98840556 +1 1.45269943 +1
I 4.24233915 +1 -0.13926546 +1 1.68213221 +1
Ti 10.00639498 +1 0.19643592 +1 -0.75444610 +1
Ti -0.75360244 +1 -4.46716392 +1 -5.73526661 +1
I 1.53886302 +1 -0.12425449 +1 -5.84655432 +1
I -2.64058327 +1 -2.92844975 +1 -7.66455370 +1
I 1.22808440 +1 -3.45815591 +1 -7.94747817 +1
I -3.08890695 +1 -6.37174077 +1 -5.70445364 +1
I 1.50707588 +1 -3.64709347 +1 -3.74955356 +1
I -2.40216525 +1 -2.92851164 +1 -3.53132796 +1
Ti 3.42632310 +1 -2.45121697 +1 -5.97704524 +1
Ti 7.16593290 +1 -5.35210260 +1 -6.33358721 +1
I 9.40658123 +1 -1.06515822 +1 -6.56368559 +1
I 5.25452992 +1 -3.72573436 +1 -8.15455861 +1
I 9.14379482 +1 -4.42805843 +1 -8.59727807 +1
I 4.78971465 +1 -7.18205145 +1 -6.22747661 +1
I 9.44494388 +1 -4.62069715 +1 -4.35612798 +1
I 5.52021756 +1 -3.78831753 +1 -4.09828114 +1
Ti 11.29786762 +1 -3.41257460 +1 -6.57871403 +1
Ti -1.37225836 +1 6.05201638 +1 0.21406925 +1
I 0.93049711 +1 10.48182967 +1 0.19588824 +1
I -3.25610716 +1 7.55689409 +1 -1.73944734 +1
I 0.66634637 +1 7.02997119 +1 -1.95413638 +1
I -3.72146867 +1 4.19060210 +1 0.30670733 +1
I 0.88729222 +1 7.00540472 +1 2.15198580 +1
I -3.01786284 +1 7.64780711 +1 2.36132052 +1
Ti 2.84250540 +1 8.14509581 +1 -0.06456735 +1
Ti 6.54394622 +1 5.14565505 +1 -0.41889148 +1
I 8.83246670 +1 9.56713285 +1 -0.47381023 +1
I 4.63436177 +1 6.71109494 +1 -2.28936630 +1
I 8.59003741 +1 6.11342027 +1 -2.62015389 +1
I 4.16446979 +1 3.34863555 +1 -0.22388473 +1
I 8.82280578 +1 5.98166833 +1 1.51112360 +1
I 4.90490344 +1 6.76421077 +1 1.77603779 +1
Ti 10.73217221 +1 7.22498452 +1 -0.63680646 +1
Ti -0.05080475 +1 2.40676707 +1 -5.59820158 +1
I 2.23012451 +1 6.85975705 +1 -5.72669111 +1
I -1.92251629 +1 3.97119127 +1 -7.49430487 +1
I 1.96819671 +1 3.45398855 +1 -7.74962355 +1
I -2.36269768 +1 0.51420863 +1 -5.62963522 +1
I 2.18345719 +1 3.29932866 +1 -3.64665337 +1
I -1.73336039 +1 3.93659287 +1 -3.43635706 +1
Ti 4.15080481 +1 4.51637302 +1 -5.82730846 +1
Ti 7.88024718 +1 1.51074158 +1 -6.20676556 +1
I 10.11067854 +1 5.93824029 +1 -6.44818357 +1
I 5.98966488 +1 3.17967367 +1 -7.99352833 +1
I 9.89874605 +1 2.46574235 +1 -8.42052944 +1
I 5.48058146 +1 -0.27118964 +1 -6.15110236 +1
I 10.11804877 +1 2.34129586 +1 -4.26293192 +1
I 6.18644562 +1 3.07542581 +1 -3.98437773 +1
Ti 12.02099762 +1 3.58532003 +1 -6.43848283 +1
Tv 15.74061225 +1 -1.83144110 +1 -1.01756259 +1
Tv 2.53353057 +1 -7.32193115 +1 -11.77851537 +1
Tv 1.38883775 +1 13.86846333 +1 0.24610424 +1