SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 22:42:25 2021
No. of days remaining = 365
Empirical Formula: C32 O32 Co8 Na8 = 80 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium tetracarbonyl-cobalt (FUBYOQ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1712.46700 KCAL/MOL = -7164.96192 KJ/MOL
H.o.F. per unit cell = -214.05837 KCAL, for 8 unit cells, unit cell = C4 O4 Co1 Na1
TOTAL ENERGY = -16681.69696 EV
ELECTRONIC ENERGY = -42719646.25089 EV
CORE-CORE REPULSION = 42702964.55393 EV
VOLUME OF UNIT CELL = 601.596 CUBIC ANGSTROMS
DENSITY = 2.142 GRAMS/CC
A = 4.864 ANGSTROMS
B = 8.664 ANGSTROMS
C = 15.305 ANGSTROMS
ALPHA = 74.532 DEGREES
BETA = 77.542 DEGREES
GAMMA = 93.899 DEGREES
VOLUME OF CLUSTER = 1203.19145 ANGSTROMS**3 = 724.578 CM**3/MOLE
GRADIENT NORM = 16.17654 = 1.80859 PER ATOM
NO. OF FILLED LEVELS = 200
IONIZATION POTENTIAL = 7.891278 EV
HOMO LUMO ENERGIES (EV) = -7.891 0.337
MOLECULAR WEIGHT = 1551.7166
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.11 GPa
Tv( 82) Pressure: 0.66 GPa
Tv( 83) Pressure: 0.27 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 6 MINUTES AND 34.008 SECONDS
COMPUTATION TIME = 6 MINUTES AND 27.116 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium tetracarbonyl-cobalt (FUBYOQ)
Co -0.65425425 +1 0.74577137 +1 -0.19890550 +1
Na -4.38792710 +1 0.80089515 +1 1.87282094 +1
Na -6.29453981 +1 -5.98458568 +1 3.60511500 +1
Na -0.37983206 +1 -3.63360419 +1 0.43032127 +1
Na -0.33879789 +1 3.13049557 +1 -3.65305783 +1
Co -3.39002496 +1 -2.96213551 +1 3.45565360 +1
C -4.74520852 +1 -3.25136305 +1 3.68214542 +1
C -2.69462148 +1 -3.74239803 +1 4.43291186 +1
C -3.13300029 +1 -1.57924463 +1 3.51232493 +1
O -5.93739875 +1 -3.50576155 +1 3.82654279 +1
O -2.11824476 +1 -4.42314596 +1 5.24291955 +1
O -2.99424255 +1 -0.36511849 +1 3.56344517 +1
C -2.97922749 +1 -3.39678238 +1 2.13031115 +1
O -2.77083111 +1 -3.81879530 +1 1.01984317 +1
Co -4.50461445 +1 2.87306166 +1 -2.00424461 +1
C -4.97914473 +1 2.80986699 +1 -0.66439963 +1
C -5.21811357 +1 1.88438495 +1 -2.74619093 +1
C -4.78100980 +1 4.11883058 +1 -2.62076021 +1
O -5.37371666 +1 2.76903091 +1 0.47719022 +1
O -5.91395581 +1 1.15825137 +1 -3.41971430 +1
O -5.05816776 +1 5.18743767 +1 -3.11896133 +1
C -3.09023259 +1 2.74576037 +1 -1.95927093 +1
O -1.88874178 +1 2.64438020 +1 -1.81201024 +1
C -2.10144572 +1 0.71659428 +1 -0.22894075 +1
C -0.25179447 +1 2.00396215 +1 0.40827618 +1
C -0.22583537 +1 -0.39784767 +1 0.46603986 +1
O -3.30265360 +1 0.73262713 +1 -0.36867063 +1
O 0.09260302 +1 3.06244444 +1 0.85685058 +1
O 0.20698044 +1 -1.42929805 +1 0.98233895 +1
C -0.08228426 +1 0.84295289 +1 -1.47908383 +1
O 0.41021881 +1 0.93315512 +1 -2.59541082 +1
Co -2.97426185 +1 -6.95760220 +1 0.79960469 +1
C -3.54615934 +1 -6.23279932 +1 1.88758942 +1
C -3.62029366 +1 -6.74450294 +1 -0.48496878 +1
C -3.14126148 +1 -8.31046241 +1 1.18668259 +1
O -3.93273275 +1 -5.58965549 +1 2.84611825 +1
O -4.08662559 +1 -6.61821157 +1 -1.58456669 +1
O -3.29786239 +1 -9.45638269 +1 1.57237690 +1
C -1.66338462 +1 -6.51162529 +1 0.54448442 +1
O -0.52912445 +1 -6.09428400 +1 0.32853021 +1
Co 3.23510582 +1 1.80586341 +1 3.14398729 +1
Na -1.22881752 +1 1.30073967 +1 4.23129630 +1
Na -1.90441406 +1 -5.13052671 +1 7.53545226 +1
Na 0.73116381 +1 -1.57731391 +1 3.32715609 +1
Na 1.86571102 +1 4.78242514 +1 0.39890715 +1
Co -0.96487658 +1 -0.98875394 +1 7.86004957 +1
C -2.34485139 +1 -0.70099967 +1 8.20913133 +1
C -0.81361107 +1 -2.29385499 +1 8.31707543 +1
C -0.13378250 +1 -0.00610774 +1 8.53191713 +1
O -3.45792084 +1 -0.44599951 +1 8.57085817 +1
O -0.69487224 +1 -3.45065510 +1 8.74237498 +1
O 0.60645730 +1 0.71929073 +1 9.14205581 +1
C -0.58812119 +1 -0.78797670 +1 6.50475161 +1
O -0.19161934 +1 -0.60242727 +1 5.37242016 +1
Co -2.16833184 +1 4.69366199 +1 2.28128236 +1
C -2.64380986 +1 4.69788321 +1 3.65566358 +1
C -2.21382837 +1 3.29559744 +1 2.09971696 +1
C -2.91610292 +1 5.53304258 +1 1.41285540 +1
O -3.02403983 +1 4.50664644 +1 4.78130557 +1
O -2.25085403 +1 2.07106125 +1 2.00708072 +1
O -3.47565556 +1 6.29797759 +1 0.64782039 +1
C -0.88158594 +1 5.30140699 +1 2.01047637 +1
O 0.10592379 +1 5.91027891 +1 1.67986736 +1
C 1.93349043 +1 1.27612700 +1 3.02154190 +1
C 3.25159378 +1 3.18757054 +1 2.83349373 +1
C 3.63437589 +1 1.56132975 +1 4.52686909 +1
O 0.81011682 +1 0.82682721 +1 2.86685625 +1
O 3.25162202 +1 4.37039702 +1 2.54260529 +1
O 3.96791261 +1 1.39123413 +1 5.66399361 +1
C 4.17321206 +1 1.14952914 +1 2.30671348 +1
O 4.96618665 +1 0.50782088 +1 1.64237773 +1
Co 0.37753771 +1 -5.74480797 +1 4.15165378 +1
C 0.16671279 +1 -6.13896128 +1 5.48477682 +1
C -0.10653407 +1 -4.56687299 +1 3.58271175 +1
C -0.28386425 +1 -6.83132506 +1 3.46480034 +1
O -0.08311081 +1 -6.52020984 +1 6.62985902 +1
O -0.57060708 +1 -3.56383410 +1 3.02356794 +1
O -0.98210649 +1 -7.64889682 +1 2.91621068 +1
C 1.83146785 +1 -5.47014935 +1 3.89671341 +1
O 2.91472745 +1 -5.04289613 +1 3.66166135 +1
Tv 5.52572537 +1 2.54760946 +1 7.59135814 +1
Tv 6.74888395 +1 -0.94946043 +1 -5.34886191 +1
Tv 4.32036179 +1 14.21312806 +1 -3.68326196 +1