SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 10:26:53 2021
No. of days remaining = 363
Empirical Formula: Mo24 I72 = 96 atoms
MERS=(1,2,3) UHF MS=36 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(iii) triiodide (MoI3)
H=-29.8 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -605.76231 KCAL/MOL = -2534.50952 KJ/MOL
H.o.F. per unit cell = -25.24010 KCAL, for 24 unit cells, unit cell = Mo1 I3
TOTAL ENERGY = -21003.37223 EV
ELECTRONIC ENERGY = -41487549.26350 EV
CORE-CORE REPULSION = 41466545.89127 EV
VOLUME OF UNIT CELL = 648.052 CUBIC ANGSTROMS
DENSITY = 4.885 GRAMS/CC
A = 12.459 ANGSTROMS
B = 7.251 ANGSTROMS
C = 7.174 ANGSTROMS
ALPHA = 89.694 DEGREES
BETA = 90.696 DEGREES
GAMMA = 90.312 DEGREES
VOLUME OF CLUSTER = 3888.31493 ANGSTROMS**3 = 2341.596 CM**3/MOLE
GRADIENT NORM = 4.99778 = 0.51008 PER ATOM
(SZ) = 36.000000
(S**2) = 1332.386390
NO. OF ALPHA ELECTRONS = 360
NO. OF BETA ELECTRONS = 288
IONIZATION POTENTIAL = 6.060619 EV
ALPHA SOMO LUMO (EV) = -6.061 -3.659
BETA SOMO LUMO (EV) = -8.581 -4.897
MOLECULAR WEIGHT = 11439.6840
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.00 GPa
Tv( 98) Pressure: -0.04 GPa
Tv( 99) Pressure: 0.01 GPa
SCF CALCULATIONS = 37
WALL-CLOCK TIME = 1 HOUR 48 MINUTES AND 1.948 SECONDS
COMPUTATION TIME = 1 HOUR 47 MINUTES AND 22.321 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,3) UHF MS=36 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(iii) triiodide (MoI3)
H=-29.8 hr=nist
Mo -0.00768508 +1 -0.77096622 +1 0.07427035 +1
Mo 0.04731479 +1 -4.50584572 +1 0.06875734 +1
Mo -7.19513897 +1 -0.60241241 +1 0.01050644 +1
I -4.95173820 +1 -2.45355884 +1 0.04566272 +1
I -2.22601650 +1 1.07320075 +1 0.07958142 +1
I 1.06939091 +1 1.08334399 +1 2.01290811 +1
I -8.25499100 +1 -2.48536609 +1 -1.92053708 +1
I 2.23705093 +1 -2.60560203 +1 0.07607986 +1
I -9.46243365 +1 1.13879148 +1 0.03417862 +1
I -6.09854641 +1 1.13579578 +1 2.00992314 +1
I -1.07384157 +1 -2.64989613 +1 -1.84415025 +1
I -1.10414722 +1 -2.65144077 +1 1.98970219 +1
I -6.06419746 +1 1.18205058 +1 -1.89878500 +1
I -4.65774177 +1 -2.45135915 +1 -4.30754538 +1
I -2.55921179 +1 0.97782966 +1 4.45525027 +1
Mo -7.13571777 +1 -4.34520179 +1 -0.03216389 +1
Mo 3.68561837 +1 -0.76421174 +1 -6.09987141 +1
Mo 3.71024846 +1 -4.50380145 +1 -6.14106175 +1
Mo -3.49327486 +1 -0.56041076 +1 -6.12991500 +1
I -1.26529629 +1 -2.38721016 +1 -6.29272593 +1
I 1.43518189 +1 1.09896635 +1 -6.18664182 +1
I 4.72211244 +1 1.13787251 +1 -4.24279679 +1
I -4.63954794 +1 -2.43873901 +1 -8.22389255 +1
I 5.88230723 +1 -2.55555503 +1 -6.24392398 +1
I -5.79752616 +1 1.16504141 +1 -6.19461386 +1
I -2.42678815 +1 1.22496580 +1 -4.20574194 +1
I 2.54422491 +1 -2.54467907 +1 -8.19951143 +1
I 2.49208556 +1 -2.59949997 +1 -4.29819830 +1
I -2.41126928 +1 1.21283479 +1 -8.13013420 +1
I -0.99838494 +1 -2.37999240 +1 -10.61614792 +1
I 1.10981863 +1 1.09133524 +1 -1.82224316 +1
Mo -3.43312206 +1 -4.29849706 +1 -6.14642205 +1
Mo -0.01425325 +1 6.64791912 +1 0.10179890 +1
Mo -0.01052079 +1 2.95342973 +1 0.07965769 +1
Mo -7.22318225 +1 6.03261496 +1 0.10410563 +1
I -4.82048871 +1 4.53382499 +1 0.10615928 +1
I -2.42006017 +1 8.15156871 +1 0.05539208 +1
I 1.24609245 +1 8.14739480 +1 2.15961531 +1
I -8.41523097 +1 4.55326479 +1 -1.99627759 +1
I 2.21653194 +1 4.76177281 +1 0.10897079 +1
I -9.46254993 +1 7.91903183 +1 0.11686462 +1
I -6.11344142 +1 7.90615667 +1 2.07439874 +1
I -1.11874470 +1 4.77800901 +1 -1.84685796 +1
I -1.14645999 +1 4.75371138 +1 2.01785234 +1
I -6.09204865 +1 7.92915170 +1 -1.82610920 +1
I -4.75870295 +1 4.60273585 +1 -4.16403973 +1
I -2.24068394 +1 8.06727358 +1 4.31546754 +1
Mo -7.22034779 +1 3.00579386 +1 0.07183983 +1
Mo 3.63027450 +1 6.78972157 +1 -6.19545615 +1
Mo 3.60475086 +1 3.03428907 +1 -6.19773566 +1
Mo -3.58649717 +1 6.26012544 +1 -6.16427058 +1
I -1.25859944 +1 4.62994506 +1 -6.14482939 +1
I 1.17573651 +1 8.20510438 +1 -6.02167054 +1
I 4.80723832 +1 8.21475316 +1 -4.07135202 +1
I -4.73689147 +1 4.62439273 +1 -8.18410362 +1
I 5.84475081 +1 4.81237355 +1 -6.17665622 +1
I -5.81770090 +1 8.10169396 +1 -6.19277497 +1
I -2.49823554 +1 8.09092626 +1 -4.20664245 +1
I 2.53007047 +1 4.82244718 +1 -8.13833685 +1
I 2.50811971 +1 4.84062670 +1 -4.27582075 +1
I -2.42253999 +1 8.04530732 +1 -8.12143139 +1
I -1.14220914 +1 4.64959475 +1 -10.37810743 +1
I 1.21184950 +1 8.17405123 +1 -1.94649910 +1
Mo -3.56943229 +1 2.98164303 +1 -6.17767508 +1
Mo -0.03703737 +1 13.28102416 +1 0.12693374 +1
Mo -0.02468387 +1 9.68684514 +1 0.12470726 +1
Mo -7.26334770 +1 13.44478035 +1 0.15451949 +1
I -5.02428268 +1 11.59208953 +1 0.12530533 +1
I -2.27493579 +1 15.13055075 +1 0.10838186 +1
I 1.02350445 +1 15.17787546 +1 2.04042259 +1
I -8.31992175 +1 11.57287610 +1 -1.79565682 +1
I 2.23696449 +1 11.52864477 +1 0.16232934 +1
I -9.46614416 +1 15.29855729 +1 0.06130151 +1
I -6.16895116 +1 15.37527669 +1 1.99352054 +1
I -1.17206527 +1 11.51124967 +1 -1.83544198 +1
I -1.17979193 +1 11.50853646 +1 2.07460680 +1
I -6.14073370 +1 15.26257422 +1 -1.81987447 +1
I -4.72789437 +1 11.75551190 +1 -4.19535192 +1
I -2.59810292 +1 15.07302147 +1 4.45607908 +1
Mo -7.22628338 +1 9.70218388 +1 0.13643672 +1
Mo 3.60950770 +1 13.35390289 +1 -6.18650815 +1
Mo 3.60729828 +1 9.52696360 +1 -6.23687229 +1
Mo -3.51490949 +1 13.60459422 +1 -6.27267414 +1
I -1.34010476 +1 11.71779298 +1 -6.10681598 +1
I 1.37085789 +1 15.14239564 +1 -6.17505041 +1
I 4.67565403 +1 15.14977784 +1 -4.22105113 +1
I -4.70235165 +1 11.71863428 +1 -8.10345905 +1
I 5.81757164 +1 11.46873848 +1 -6.12521187 +1
I -5.79981053 +1 15.38843054 +1 -6.20036545 +1
I -2.47053260 +1 15.39182793 +1 -4.24259778 +1
I 2.50183904 +1 11.47439546 +1 -8.11218598 +1
I 2.54714874 +1 11.44528927 +1 -4.27826388 +1
I -2.44561630 +1 15.47696154 +1 -8.13002162 +1
I -1.05926670 +1 11.70013701 +1 -10.49860839 +1
I 1.04983601 +1 15.16846819 +1 -1.78190235 +1
Mo -3.53008726 +1 9.87386468 +1 -6.24489445 +1
Tv 10.73116195 +1 -0.09177722 +1 6.33030951 +1
Tv 7.30055074 +1 0.14540870 +1 -12.52913042 +1
Tv -0.14010891 +1 21.52175575 +1 0.03530795 +1