SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 04:19:32 2021
No. of days remaining = 363
Empirical Formula: C32 O32 Co8 Li8 = 80 atoms
MERS=(2,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium tetracarbonyl-cobalt (FUBYUW)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1788.06457 KCAL/MOL = -7481.26217 KJ/MOL
H.o.F. per unit cell = -223.50807 KCAL, for 8 unit cells, unit cell = C4 O4 Co1 Li1
TOTAL ENERGY = -16681.02856 EV
ELECTRONIC ENERGY = -36882435.43924 EV
CORE-CORE REPULSION = 36865754.41068 EV
VOLUME OF UNIT CELL = 157.169 CUBIC ANGSTROMS
DENSITY = 1.880 GRAMS/CC
A = 5.395 ANGSTROMS
B = 5.398 ANGSTROMS
C = 5.397 ANGSTROMS
ALPHA = 89.883 DEGREES
BETA = 89.917 DEGREES
GAMMA = 89.948 DEGREES
VOLUME OF CLUSTER = 1257.35146 ANGSTROMS**3 = 757.194 CM**3/MOLE
GRADIENT NORM = 4.49901 = 0.50300 PER ATOM
(SZ) = 0.000000
(S**2) = 0.000004
NO. OF ALPHA ELECTRONS = 200
NO. OF BETA ELECTRONS = 200
IONIZATION POTENTIAL = 8.112737 EV
ALPHA SOMO LUMO (EV) = -8.113 0.983
BETA SOMO LUMO (EV) = -8.113 0.983
MOLECULAR WEIGHT = 1423.3184
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.14 GPa
Tv( 82) Pressure: 0.14 GPa
Tv( 83) Pressure: 0.10 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 3 MINUTES AND 19.575 SECONDS
COMPUTATION TIME = 3 MINUTES AND 18.525 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium tetracarbonyl-cobalt (FUBYUW)
Co -0.00480426 +1 -0.13751792 +1 -0.00666657 +1
Li 1.55829384 +1 4.29158088 +1 0.00627770 +1
C 1.42409047 +1 -0.13341451 +1 -0.00474161 +1
O 2.62681197 +1 -0.12328294 +1 -0.00293820 +1
C -0.47955178 +1 0.53528298 +1 -1.17404242 +1
C -0.48233511 +1 0.54094370 +1 1.15644772 +1
C -0.48096073 +1 -1.48507422 +1 -0.00421264 +1
O -0.87933223 +1 1.10633257 +1 -2.15433604 +1
O -0.88532942 +1 1.11833753 +1 2.13176546 +1
O -0.88455644 +1 -2.61828984 +1 -0.00186664 +1
Co 3.12143607 +1 -4.53473917 +1 -0.00269596 +1
Li 4.66836367 +1 -0.12634245 +1 -0.00739511 +1
C 4.54988496 +1 -4.52430215 +1 -0.00535267 +1
O 5.75261738 +1 -4.51000508 +1 -0.00888686 +1
C 2.63916482 +1 -3.86125428 +1 -1.16630332 +1
C 2.64111864 +1 -3.86157656 +1 1.16194529 +1
C 2.65072006 +1 -5.88379615 +1 -0.00196149 +1
O 2.23067103 +1 -3.29005903 +1 -2.14280627 +1
O 2.23330477 +1 -3.29020942 +1 2.13871845 +1
O 2.24945764 +1 -7.01775951 +1 -0.00189356 +1
Co -3.11352631 +1 -2.34846329 +1 3.82065473 +1
Li -1.56075050 +1 2.07030833 +1 3.80150217 +1
C -1.68432309 +1 -2.35034312 +1 3.80913949 +1
O -0.48146961 +1 -2.34931912 +1 3.79819514 +1
C -3.59894710 +1 -1.67403272 +1 2.65865180 +1
C -3.58105355 +1 -1.66971025 +1 4.98775002 +1
C -3.58986400 +1 -3.69506079 +1 3.82629581 +1
O -4.00677302 +1 -1.10409977 +1 1.68094626 +1
O -3.97584625 +1 -1.09414144 +1 5.96736231 +1
O -3.98950211 +1 -4.82975588 +1 3.83064409 +1
Co 0.00016134 +1 -6.75597376 +1 3.80687511 +1
Li 1.56275189 +1 -2.33559065 +1 3.80900063 +1
C 1.42867758 +1 -6.74528097 +1 3.80181579 +1
O 2.63134792 +1 -6.73333589 +1 3.79732767 +1
C -0.48535690 +1 -6.08746428 +1 2.64144106 +1
C -0.47763905 +1 -6.07835236 +1 4.96999965 +1
C -0.46459361 +1 -8.10612825 +1 3.81489044 +1
O -0.89470711 +1 -5.52259672 +1 1.66155094 +1
O -0.88215892 +1 -5.50413215 +1 5.94630768 +1
O -0.85617113 +1 -9.24365377 +1 3.82225224 +1
Co -3.12133152 +1 -2.34937609 +1 -3.80075196 +1
Li -1.56359001 +1 2.07246691 +1 -3.81177733 +1
C -1.69222680 +1 -2.34339314 +1 -3.79622717 +1
O -0.48931672 +1 -2.33588830 +1 -3.79400446 +1
C -3.59475910 +1 -1.67306702 +1 -4.96701642 +1
C -3.60552496 +1 -1.67838982 +1 -2.63594569 +1
C -3.59320758 +1 -3.69797018 +1 -3.80724311 +1
O -3.99444421 +1 -1.10162230 +1 -5.94687919 +1
O -4.01215314 +1 -1.11269999 +1 -1.65520886 +1
O -3.98967094 +1 -4.83388201 +1 -3.81455390 +1
Co -0.00372785 +1 -6.75342515 +1 -3.81491286 +1
Li 1.55324895 +1 -2.32789205 +1 -3.80415573 +1
C 1.42488059 +1 -6.74128449 +1 -3.80792057 +1
O 2.62750988 +1 -6.72702576 +1 -3.80148178 +1
C -0.47917016 +1 -6.08220284 +1 -4.98280973 +1
C -0.48921129 +1 -6.08202834 +1 -2.65126916 +1
C -0.47001258 +1 -8.10338315 +1 -3.81814227 +1
O -0.88055859 +1 -5.51458141 +1 -5.96435389 +1
O -0.89833377 +1 -5.51456939 +1 -1.67263901 +1
O -0.86306748 +1 -9.24032070 +1 -3.82125772 +1
Co -6.23967879 +1 -4.56931133 +1 -0.00212813 +1
Li -4.67335260 +1 -0.13801389 +1 0.01295243 +1
C -4.81097385 +1 -4.56275479 +1 0.00144756 +1
O -3.60806573 +1 -4.55478983 +1 0.00494469 +1
C -6.71555033 +1 -3.89763137 +1 -1.17008607 +1
C -6.72303313 +1 -3.89388968 +1 1.16067144 +1
C -6.70603952 +1 -5.91940697 +1 0.00047835 +1
O -7.11148487 +1 -3.33157967 +1 -2.15501389 +1
O -7.12961986 +1 -3.32181081 +1 2.13754142 +1
O -7.09663952 +1 -7.05715617 +1 0.00367468 +1
Co -3.11120118 +1 -8.96231569 +1 0.00775768 +1
Li -1.56315305 +1 -4.55008419 +1 -0.00185049 +1
C -1.68258002 +1 -8.94906303 +1 0.00931938 +1
O -0.47984027 +1 -8.93720784 +1 0.00963707 +1
C -3.59154027 +1 -8.29408501 +1 -1.16005475 +1
C -3.59444779 +1 -8.28905932 +1 1.17147561 +1
C -3.57656280 +1 -10.31260721 +1 0.00865605 +1
O -3.99695640 +1 -7.73347222 +1 -2.14410351 +1
O -4.00306114 +1 -7.72023350 +1 2.14940118 +1
O -3.96863284 +1 -11.45005740 +1 0.00830536 +1
Tv 6.23692547 +1 -8.80566232 +1 -0.00553859 +1
Tv -6.22565790 +1 -4.42644786 +1 7.62783445 +1
Tv -6.22977580 +1 -4.42690203 +1 -7.62239674 +1