SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 11:43:06 2021
No. of days remaining = 364
Empirical Formula: I36 Co18 = 54 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt(ii) diiodide (CoI2) (ICSD 557169)
h=-22.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1310.41452 KCAL/MOL = -5482.77434 KJ/MOL
H.o.F. per unit cell = -72.80081 KCAL, for 18 unit cells, unit cell = I2 Co1
TOTAL ENERGY = -15366.20139 EV
ELECTRONIC ENERGY = -30688133.30734 EV
CORE-CORE REPULSION = 30672767.10595 EV
VOLUME OF UNIT CELL = 92.973 CUBIC ANGSTROMS
DENSITY = 5.586 GRAMS/CC
A = 7.007 ANGSTROMS
B = 3.908 ANGSTROMS
C = 3.957 ANGSTROMS
ALPHA = 120.904 DEGREES
BETA = 90.213 DEGREES
GAMMA = 90.004 DEGREES
VOLUME OF CLUSTER = 1673.51428 ANGSTROMS**3 = 1007.813 CM**3/MOLE
GRADIENT NORM = 4.85722 = 0.66098 PER ATOM
NO. OF FILLED LEVELS = 207
IONIZATION POTENTIAL = 4.553926 EV
HOMO LUMO ENERGIES (EV) = -4.554 -1.698
MOLECULAR WEIGHT = 5629.3596
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.05 GPa
Tv( 56) Pressure: -0.02 GPa
Tv( 57) Pressure: -0.04 GPa
SCF CALCULATIONS = 12
WALL-CLOCK TIME = 13 MINUTES AND 48.242 SECONDS
COMPUTATION TIME = 13 MINUTES AND 43.090 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt(ii) diiodide (CoI2) (ICSD 557169)
h=-22.2 hr=crc
I -0.40052373 +1 0.09616663 +1 -0.18825487 +1
I -3.64979554 +1 1.83810222 +1 -0.68814669 +1
Co -0.72057794 +1 2.63554512 +1 0.01342106 +1
I 5.71584921 +1 -2.48022885 +1 -2.49000938 +1
I 2.54331445 +1 -0.72240487 +1 -3.53432338 +1
Co 4.92462965 +1 -0.05873883 +1 -2.72434793 +1
I -2.18540146 +1 -3.14938849 +1 -0.82594847 +1
I -5.28008184 +1 -1.44086366 +1 -1.42472779 +1
Co -2.84598758 +1 -0.63599187 +1 -0.68872558 +1
I 3.21405490 +1 -5.86540191 +1 -3.37786347 +1
I 0.08141969 +1 -4.16269411 +1 -4.31506277 +1
Co 2.89905604 +1 -3.29080162 +1 -3.43058166 +1
I -3.86932229 +1 -6.42133782 +1 -0.96652519 +1
I -6.96463666 +1 -4.73948329 +1 -2.01975164 +1
Co -4.59609678 +1 -3.97257086 +1 -1.29480053 +1
I 1.41025642 +1 -9.21179966 +1 -3.89815169 +1
I -1.52643170 +1 -7.47272098 +1 -5.03657732 +1
Co 0.83017545 +1 -6.64043867 +1 -4.14540563 +1
I 1.66792122 +1 0.68733383 +1 3.57212486 +1
I -1.25129535 +1 2.42943593 +1 2.58056417 +1
Co 1.06890047 +1 3.26639451 +1 3.55011662 +1
I 7.37515648 +1 -1.92972563 +1 0.86824393 +1
I 4.29842956 +1 -0.26321959 +1 0.26690597 +1
Co 6.69870424 +1 0.62783857 +1 0.77051125 +1
I -0.44567390 +1 -2.66058158 +1 2.90305565 +1
I -3.36666272 +1 -0.86722274 +1 1.85639856 +1
Co -0.87437173 +1 -0.11886593 +1 2.72077569 +1
I 5.82748318 +1 -5.25740823 +1 0.06723424 +1
I 2.62929782 +1 -3.47858497 +1 -0.83544166 +1
Co 5.01019501 +1 -2.77114710 +1 -0.00966274 +1
I -2.43189856 +1 -5.90526516 +1 2.36650332 +1
I -5.39567449 +1 -4.14906467 +1 1.65376766 +1
Co -2.90648377 +1 -3.37211703 +1 2.17338542 +1
I 3.30991185 +1 -8.61933473 +1 -0.72784636 +1
I 0.07641038 +1 -6.83774461 +1 -1.64729868 +1
Co 2.94486018 +1 -6.03641237 +1 -0.80097281 +1
I 3.50117086 +1 1.17022665 +1 6.82229143 +1
I 0.21272560 +1 2.84441435 +1 6.02613996 +1
Co 2.99613425 +1 3.76230668 +1 6.98452012 +1
I 9.19609324 +1 -1.53470914 +1 4.10481753 +1
I 6.30530328 +1 0.73123727 +1 3.36160584 +1
Co 8.84100850 +1 1.06092800 +1 3.99796562 +1
I 1.78768736 +1 -2.12851038 +1 5.83136245 +1
I -1.36087744 +1 -0.41094845 +1 5.65807429 +1
Co 1.09368718 +1 0.37902992 +1 6.12061500 +1
I 7.50574656 +1 -5.25308626 +1 3.44600237 +1
I 4.47349072 +1 -3.13853281 +1 2.56888272 +1
Co 6.81897881 +1 -2.28654908 +1 3.39279042 +1
I 0.07477176 +1 -5.42295489 +1 5.52765058 +1
I -3.21103229 +1 -3.62125187 +1 5.19010478 +1
Co -0.71155578 +1 -2.95282324 +1 5.50989910 +1
I 5.50655885 +1 -8.27209037 +1 2.27793731 +1
I 2.62703479 +1 -6.24929284 +1 1.80091256 +1
Co 5.09689879 +1 -5.70552464 +1 2.53826901 +1
Tv 11.42215565 +1 -5.47204623 +1 -6.00064910 +1
Tv -5.86059722 +1 -9.93736550 +1 -2.09181184 +1
Tv 5.99720314 +1 1.52376351 +1 10.12902057 +1