SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 12:46:08 2021
No. of days remaining = 365
Empirical Formula: Os16 I48 = 64 atoms
MERS=(1,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium(iii) triiodide (OsI3)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 609.78306 KCAL/MOL = 2551.33233 KJ/MOL
H.o.F. per unit cell = 38.11144 KCAL, for 16 unit cells, unit cell = Os1 I3
TOTAL ENERGY = -16803.93130 EV
ELECTRONIC ENERGY = -23116442.58871 EV
CORE-CORE REPULSION = 23099638.65741 EV
VOLUME OF UNIT CELL = 984.776 CUBIC ANGSTROMS
DENSITY = 3.851 GRAMS/CC
A = 14.560 ANGSTROMS
B = 8.276 ANGSTROMS
C = 8.202 ANGSTROMS
ALPHA = 92.577 DEGREES
BETA = 87.888 DEGREES
GAMMA = 86.590 DEGREES
VOLUME OF CLUSTER = 3939.10450 ANGSTROMS**3 = 2372.183 CM**3/MOLE
GRADIENT NORM = 4.78829 = 0.59854 PER ATOM
(SZ) = 0.000000
(S**2) = 33.734267
NO. OF ALPHA ELECTRONS = 232
NO. OF BETA ELECTRONS = 232
IONIZATION POTENTIAL = 8.390654 EV
ALPHA SOMO LUMO (EV) = -8.391 -2.891
BETA SOMO LUMO (EV) = -8.500 -3.835
MOLECULAR WEIGHT = 9134.6160
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.00 GPa
Tv( 66) Pressure: -0.01 GPa
Tv( 67) Pressure: -0.00 GPa
SCF CALCULATIONS = 47
WALL-CLOCK TIME = 58 MINUTES AND 52.016 SECONDS
COMPUTATION TIME = 57 MINUTES AND 57.829 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium(iii) triiodide (OsI3)
Os -0.71056149 +1 1.48549894 +1 0.26526239 +1
Os -9.16005518 +1 0.41698650 +1 2.17679979 +1
Os -7.80351860 +1 1.40643279 +1 0.70123437 +1
Os -1.62790027 +1 3.43407969 +1 0.80583438 +1
I 3.82089064 +1 0.78332524 +1 -2.28307161 +1
I -10.23804363 +1 2.98975625 +1 0.12345143 +1
I -5.63934172 +1 -0.03276954 +1 2.16260390 +1
I -5.40809665 +1 2.79277097 +1 -4.28014351 +1
I -6.16341079 +1 -4.00864105 +1 0.49103279 +1
I -4.73801317 +1 -1.37080395 +1 -2.41493909 +1
I 1.06575444 +1 -2.71230176 +1 4.48597888 +1
I -12.76104140 +1 -0.84198696 +1 -2.02891165 +1
I -12.18769907 +1 -3.56686948 +1 1.24982880 +1
I -0.90761692 +1 -2.36721879 +1 -1.01079060 +1
I -1.52597328 +1 1.10824674 +1 3.24726953 +1
I -8.47122953 +1 -0.76246034 +1 -0.94584984 +1
Os 6.28074837 +1 -3.37314020 +1 -7.25190230 +1
Os -5.14555057 +1 -2.16904547 +1 -8.53865137 +1
Os -4.23948861 +1 -0.73098446 +1 -7.05941938 +1
Os 6.57665558 +1 -3.20079600 +1 -5.05720953 +1
I 10.00247022 +1 1.17638695 +1 -7.02471459 +1
I -6.90198481 +1 -0.82150292 +1 -6.05023873 +1
I -3.42599816 +1 -3.29477902 +1 -5.85538401 +1
I 4.36586169 +1 2.94670755 +1 -9.07999385 +1
I -4.81392069 +1 -9.06417386 +1 -9.89737638 +1
I 0.62699789 +1 -2.86645467 +1 -6.27224473 +1
I 3.99408251 +1 -5.03847047 +1 -6.06333042 +1
I -6.87502878 +1 -0.90688001 +1 -10.43745030 +1
I -6.32773499 +1 -5.23019499 +1 -3.48021006 +1
I 7.24332974 +1 -6.00263693 +1 -10.13782907 +1
I 0.10130738 +1 0.57892272 +1 -4.08794005 +1
I -1.90812657 +1 -1.06076490 +1 -9.04632423 +1
Os 3.96923303 +1 9.50399117 +1 1.15118915 +1
Os -6.41511909 +1 8.11114074 +1 -0.99533465 +1
Os -4.78171359 +1 9.60613931 +1 -1.40646129 +1
Os 5.84569633 +1 10.25663292 +1 0.20055397 +1
I 6.41489493 +1 7.37438883 +1 -0.24394055 +1
I -7.54643354 +1 10.76551360 +1 -1.97508432 +1
I -3.66548360 +1 8.49238798 +1 0.97169184 +1
I 1.49725272 +1 7.55409982 +1 -4.14352043 +1
I -5.82588280 +1 5.34739605 +1 -0.28689502 +1
I -0.74003146 +1 6.22016328 +1 -1.05093574 +1
I 3.98793010 +1 5.03077735 +1 2.68192573 +1
I -8.38947903 +1 5.61372736 +1 -4.18817335 +1
I -9.52863237 +1 6.95169689 +1 1.20991120 +1
I 2.95129555 +1 4.86802649 +1 -1.25573913 +1
I 5.56479169 +1 9.29813298 +1 3.52617432 +1
I -4.02666860 +1 7.62669947 +1 -3.30471353 +1
Os 7.33998005 +1 6.59956897 +1 -7.12426666 +1
Os -2.43030283 +1 5.10434138 +1 -8.12460466 +1
Os -2.18541139 +1 6.61818060 +1 -6.49447422 +1
Os 7.36004426 +1 7.28208672 +1 -4.98727082 +1
I 10.14135418 +1 6.61782300 +1 -6.88470945 +1
I -5.47816452 +1 5.94181432 +1 -7.10707084 +1
I -1.36122053 +1 4.46411211 +1 -4.78594366 +1
I 6.93929795 +1 9.58221930 +1 -7.55118842 +1
I 0.44894561 +1 2.09688890 +1 -7.96641633 +1
I 2.96527414 +1 3.79354471 +1 -5.23309476 +1
I 7.11971370 +1 3.91156169 +1 -6.08835194 +1
I -4.59792993 +1 1.82906763 +1 -8.40554494 +1
I -8.34481597 +1 2.94756887 +1 -7.40301893 +1
I 10.29520467 +1 4.17611862 +1 -10.16080644 +1
I 6.74530665 +1 3.67625208 +1 -2.13400394 +1
I -0.32762883 +1 8.20371710 +1 -11.90719900 +1
Tv 11.04268029 +1 -4.34286338 +1 8.43753936 +1
Tv 9.96780363 +1 -2.97149267 +1 -12.87601956 +1
Tv 5.53841462 +1 15.34670896 +1 1.69387384 +1