SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:33:27 2021
No. of days remaining = 364
Empirical Formula: C24 O72 Co24 = 120 atoms
UHF MERS=(1,1,1) MS=36 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt carbonate(CoCO3) (ICSD 52377)
H=-170.4 hr=CRC
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2918.01607 KCAL/MOL = -12208.97923 KJ/MOL
H.o.F. per unit cell = -121.58400 KCAL, for 24 unit cells, unit cell = C1 O3 Co1
TOTAL ENERGY = -33875.71721 EV
ELECTRONIC ENERGY = -174582772.24967 EV
CORE-CORE REPULSION = 174548896.53246 EV
VOLUME OF UNIT CELL = 1028.004 CUBIC ANGSTROMS
DENSITY = 4.611 GRAMS/CC
A = 7.429 ANGSTROMS
B = 8.123 ANGSTROMS
C = 17.072 ANGSTROMS
ALPHA = 86.648 DEGREES
BETA = 88.546 DEGREES
GAMMA = 89.224 DEGREES
GRADIENT NORM = 4.60653 = 0.42052 PER ATOM
(SZ) = 36.000000
(S**2) = 1332.460372
NO. OF ALPHA ELECTRONS = 408
NO. OF BETA ELECTRONS = 336
IONIZATION POTENTIAL = 4.002998 EV
ALPHA SOMO LUMO (EV) = -4.003 2.157
BETA SOMO LUMO (EV) = -4.238 1.257
MOLECULAR WEIGHT = 2854.6176
Pressure required to constrain translation vectors
Tv( 121) Pressure: 0.00 GPa
Tv( 122) Pressure: -0.01 GPa
Tv( 123) Pressure: -0.00 GPa
SCF CALCULATIONS = 253
WALL-CLOCK TIME = 6 HOURS 34 MINUTES AND 42.439 SECONDS
COMPUTATION TIME = 6 HOURS 31 MINUTES AND 58.674 SECONDS
FINAL GEOMETRY OBTAINED
UHF MERS=(1,1,1) MS=36 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt carbonate(CoCO3) (ICSD 52377)
H=-170.4 hr=CRC
Co -0.10817824 +1 0.28564208 +1 -0.21130505 +1
Co -1.60504790 +1 -0.07898843 +1 -4.22896499 +1
C -1.49520335 +1 4.72973337 +1 -3.97658406 +1
O -1.92661685 +1 4.99940083 +1 -5.30559334 +1
O -2.32682460 +1 3.78977925 +1 -3.40280917 +1
Co -4.43533783 +1 0.35083514 +1 -0.78214944 +1
C -4.11553197 +1 4.76738449 +1 -1.38928813 +1
O -4.59304093 +1 4.43691182 +1 -2.59061892 +1
O -4.94789347 +1 4.62655354 +1 -0.33640453 +1
O -2.56208213 +1 -5.80712168 +1 -2.14568014 +1
O -3.35500805 +1 1.53312424 +1 -1.99771275 +1
O -5.25716659 +1 -7.04595016 +1 0.30006653 +1
O -5.65574811 +1 1.00914214 +1 0.90305587 +1
O -3.12787030 +1 4.73164083 +1 3.58860392 +1
C -0.09168010 +1 4.73131285 +1 -0.25211298 +1
O -0.46668617 +1 4.57183625 +1 -1.59934650 +1
O -0.69376209 +1 3.81600465 +1 0.59078930 +1
O 1.28556049 +1 4.44681286 +1 -0.31236693 +1
Co 1.41089862 +1 -11.10964905 +1 -0.47334805 +1
C 2.02217575 +1 -6.40644038 +1 -0.85141424 +1
C 2.35236417 +1 1.44921439 +1 -1.27508991 +1
O 1.46803405 +1 -6.77199605 +1 -1.98874980 +1
O 1.27128943 +1 -5.79423300 +1 -0.04713733 +1
O 3.26846481 +1 -6.70166908 +1 -0.60214487 +1
O 2.76363133 +1 1.30863253 +1 0.04534754 +1
O 2.86838786 +1 2.64808810 +1 -1.75526279 +1
O 0.93552340 +1 1.69984714 +1 -1.14458171 +1
O -7.29746591 +1 -1.69718521 +1 0.59580383 +1
Co -2.67337679 +1 0.62946973 +1 3.17316473 +1
C -2.35519262 +1 4.32325288 +1 2.56099227 +1
O -2.96554252 +1 4.91964985 +1 1.28802524 +1
O -1.12407350 +1 5.00507967 +1 2.68135473 +1
Co -0.96347230 +1 -11.17645057 +1 2.05338829 +1
C -0.25717501 +1 -7.37240396 +1 2.39049627 +1
C -0.42516727 +1 2.01818472 +1 2.04959112 +1
O -0.96108571 +1 -7.36722956 +1 1.15909964 +1
O -1.30402707 +1 -7.42086429 +1 3.36883130 +1
O 0.35113608 +1 -6.14185066 +1 2.63137083 +1
O -0.05142482 +1 1.92499235 +1 3.31242278 +1
O 0.46190696 +1 1.52767898 +1 1.17192870 +1
O -1.72306396 +1 1.72590093 +1 1.80846050 +1
Co -4.24464728 +1 -4.95435009 +1 -2.80231216 +1
Co -3.91378839 +1 2.76865959 +1 -3.69341025 +1
C -3.92186123 +1 -1.55693365 +1 -3.31993481 +1
C -3.76154901 +1 -9.96410822 +1 -3.67365053 +1
O -4.35911217 +1 -1.32077776 +1 -4.55750865 +1
O -4.78907771 +1 -1.27835252 +1 -2.33975506 +1
O -2.63179100 +1 -1.22971399 +1 -3.06934169 +1
O -3.85626193 +1 -10.18808411 +1 -2.34774498 +1
O -3.71172519 +1 -8.73858089 +1 -4.00251252 +1
O -5.79722041 +1 -10.33525009 +1 -3.79210124 +1
Co -1.76544814 +1 -8.10601526 +1 -3.68209184 +1
C -1.86938088 +1 -3.53076428 +1 -3.97335519 +1
O -1.03802580 +1 -3.90975881 +1 -4.95076003 +1
O -3.16675172 +1 -3.84139313 +1 -4.06112573 +1
Co -6.60081766 +1 -5.61442878 +1 -0.33854805 +1
Co -6.47305409 +1 3.45525232 +1 -0.21406580 +1
C -6.47553653 +1 -1.58817789 +1 -0.49867299 +1
C -7.04427189 +1 -9.88811304 +1 -0.02012789 +1
O -7.00611902 +1 -0.51944393 +1 -1.32970924 +1
O -5.26066568 +1 -1.24744834 +1 0.03411504 +1
O -6.50680639 +1 -9.69957303 +1 1.13857999 +1
O -6.28594039 +1 -9.89100696 +1 -1.09329134 +1
O -8.30340335 +1 -10.00762798 +1 -0.11533570 +1
Co -4.81111959 +1 -8.57435249 +1 -1.14145395 +1
C -4.38742679 +1 -3.72847059 +1 -0.37746663 +1
O -3.49664706 +1 -3.44437956 +1 -1.42992082 +1
O -5.57436075 +1 -4.03160644 +1 -1.09432114 +1
O -0.19782430 +1 4.27281081 +1 -4.05158698 +1
O -5.59456646 +1 -6.44270292 +1 2.42194335 +1
O -2.85018864 +1 4.44991155 +1 -1.09695555 +1
Co -2.53598363 +1 -11.37414419 +1 -1.68101074 +1
C -2.23477927 +1 -7.13594873 +1 -2.06816145 +1
C -2.07222003 +1 1.57969481 +1 -1.77513958 +1
O -3.12227064 +1 -7.67055028 +1 -1.12443725 +1
O -1.00811842 +1 -6.99397841 +1 -1.25604669 +1
O -1.67206312 +1 1.81792063 +1 -0.55479935 +1
O -1.21163588 +1 1.42325960 +1 -2.68189088 +1
Co -0.10797501 +1 -5.20544912 +1 -2.18371658 +1
Co 0.49310484 +1 3.12277046 +1 -2.53562643 +1
C 0.31883142 +1 -1.38131487 +1 -2.57445892 +1
C -0.09276731 +1 -9.94940986 +1 -2.88066805 +1
O -0.16059908 +1 -1.36998171 +1 -3.81631534 +1
O -0.59555337 +1 -1.05297934 +1 -1.62433701 +1
O 1.52920099 +1 -0.91544745 +1 -2.29788043 +1
O 0.29163397 +1 -9.90477149 +1 -1.50383338 +1
O 0.26799365 +1 -8.69495549 +1 -3.37201794 +1
O -1.50874110 +1 -9.89667152 +1 -2.77974417 +1
Co -5.24183263 +1 -11.09067257 +1 1.85373390 +1
C -4.77525820 +1 -6.71622565 +1 1.45454831 +1
C -5.31147311 +1 2.25458131 +1 0.73098145 +1
O -3.49582758 +1 -6.77227510 +1 1.65148899 +1
O -3.95184063 +1 1.69551995 +1 2.75433866 +1
O -4.03535910 +1 2.31159966 +1 0.34792877 +1
Co -2.40963056 +1 -6.07067212 +1 0.08332970 +1
Co -2.42561974 +1 3.23547906 +1 0.61849702 +1
C -2.26010014 +1 -1.58045743 +1 0.21855718 +1
C -2.95961247 +1 -10.05437266 +1 0.70941140 +1
O -2.75028289 +1 -0.59351063 +1 -0.66844777 +1
O -3.12766518 +1 -1.77263853 +1 1.23075240 +1
O -1.04976259 +1 -1.12422912 +1 0.80132997 +1
O -2.35313421 +1 -9.67411699 +1 1.87905205 +1
O -2.12175826 +1 -10.05037635 +1 -0.35374305 +1
O -4.18508791 +1 -9.70139525 +1 0.44769688 +1
Co -0.51390155 +1 -8.63176782 +1 -0.19270624 +1
C -0.40764022 +1 -3.59881732 +1 -0.04934782 +1
O 0.13061101 +1 -3.61445460 +1 1.15442545 +1
O 0.43708784 +1 -3.39734186 +1 -1.09697133 +1
O -1.30588687 +1 -4.46535530 +1 -0.48810771 +1
Co 2.11887907 +1 -2.59109541 +1 -1.07754521 +1
Co -3.00701470 +1 -8.23646189 +1 3.08883088 +1
C -2.88938364 +1 -3.48831041 +1 3.51969890 +1
O -2.42402097 +1 -4.47158824 +1 4.43931780 +1
O -1.96434145 +1 -3.35864467 +1 2.54050245 +1
O -4.08832138 +1 -3.91901137 +1 2.92888707 +1
Co -0.52940411 +1 -2.24049546 +1 2.42186703 +1
O -1.32629079 +1 -3.62140144 +1 -2.74018284 +1
O -3.96173178 +1 -4.82906677 +1 0.30241218 +1
Co -2.00044780 +1 -2.37573245 +1 -1.46562680 +1
Co -4.59602337 +1 -2.88655124 +1 1.30008784 +1
Tv 5.79936806 +1 0.12731000 +1 4.64089116 +1
Tv 5.16072286 +1 0.00102986 +1 -6.27296868 +1
Tv 0.73151084 +1 17.04210721 +1 -0.68797974 +1