SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 12:53:37 2021
No. of days remaining = 364
Empirical Formula: Co64 = 64 atoms
MERS=(2,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt (Co) (ICSD 76942) hcp
H=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1315.54679 KCAL/MOL = -5504.24776 KJ/MOL
H.o.F. per unit cell = -20.55542 KCAL, for 64 unit cells, unit cell = Co1
TOTAL ENERGY = -25836.75795 EV
ELECTRONIC ENERGY = -139343354.63760 EV
CORE-CORE REPULSION = 139317517.87966 EV
VOLUME OF UNIT CELL = 22.792 CUBIC ANGSTROMS
DENSITY = 8.587 GRAMS/CC
A = 4.114 ANGSTROMS
B = 2.742 ANGSTROMS
C = 2.743 ANGSTROMS
ALPHA = 132.550 DEGREES
BETA = 89.968 DEGREES
GAMMA = 89.967 DEGREES
VOLUME OF CLUSTER = 729.35417 ANGSTROMS**3 = 439.227 CM**3/MOLE
GRADIENT NORM = 4.65254 = 0.58157 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 7.124360 EV
HOMO LUMO ENERGIES (EV) = -7.124 -2.259
MOLECULAR WEIGHT = 3771.7248
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.01 GPa
Tv( 66) Pressure: 0.05 GPa
Tv( 67) Pressure: -0.05 GPa
SCF CALCULATIONS = 29
WALL-CLOCK TIME = 1 HOUR 56 MINUTES AND 14.672 SECONDS
COMPUTATION TIME = 1 HOUR 55 MINUTES AND 26.792 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt (Co) (ICSD 76942) hcp
H=0 hr=element
Co -0.23615567 +1 0.40358661 +1 -0.32677142 +1
Co -1.84314257 +1 -0.85404757 +1 0.76127826 +1
Co 3.15092785 +1 2.73453593 +1 -0.39085256 +1
Co 1.52857428 +1 1.46250739 +1 0.72514516 +1
Co -1.70192160 +1 2.46298616 +1 -1.52480601 +1
Co -3.39085202 +1 1.27445358 +1 -0.37497767 +1
Co 1.65500893 +1 4.82246086 +1 -1.55395870 +1
Co 0.02937542 +1 3.63786282 +1 -0.40792154 +1
Co -3.05593415 +1 4.34738398 +1 -2.61659410 +1
Co -4.79178178 +1 3.28228938 +1 -1.51088825 +1
Co 0.32799316 +1 6.70643066 +1 -2.65247317 +1
Co -1.47406738 +1 5.68772811 +1 -1.56145469 +1
Co -4.47769997 +1 6.34407772 +1 -3.79137103 +1
Co -6.17447088 +1 5.18650563 +1 -2.62696313 +1
Co -1.13254000 +1 8.73285669 +1 -3.79516038 +1
Co -2.83250980 +1 7.60909084 +1 -2.67377240 +1
Co 1.20210319 +1 -1.65986254 +1 -1.46732739 +1
Co -0.45611774 +1 -2.84637015 +1 -0.29599704 +1
Co 4.64058107 +1 0.60919096 +1 -1.46046912 +1
Co 2.92872058 +1 -0.51975794 +1 -0.35343355 +1
Co -0.16357095 +1 0.24168087 +1 -2.55996977 +1
Co -1.88002428 +1 -0.82531544 +1 -1.42972225 +1
Co 3.19536868 +1 2.63045247 +1 -2.50453775 +1
Co 1.43027484 +1 1.57462589 +1 -1.49676902 +1
Co -1.58497341 +1 2.24419124 +1 -3.71931086 +1
Co -3.28019536 +1 1.09089872 +1 -2.56403689 +1
Co 1.77079218 +1 4.61704746 +1 -3.78320153 +1
Co 0.06924380 +1 3.51956613 +1 -2.62460291 +1
Co -3.11569256 +1 4.39711088 +1 -4.82666213 +1
Co -4.72684377 +1 3.14750493 +1 -3.71714659 +1
Co 0.25692026 +1 6.76212634 +1 -4.86155683 +1
Co -1.34531170 +1 5.48121469 +1 -3.76023397 +1
Co 2.73779344 +1 -3.86324845 +1 -2.49990694 +1
Co 1.01438755 +1 -4.95787887 +1 -1.38593337 +1
Co 6.10197262 +1 -1.48313511 +1 -2.55802168 +1
Co 4.34510555 +1 -2.54983969 +1 -1.43485462 +1
Co 1.30925226 +1 -1.84869491 +1 -3.66431746 +1
Co -0.37789637 +1 -3.00127094 +1 -2.50579631 +1
Co 4.62091295 +1 0.59852000 +1 -3.68023797 +1
Co 2.96585687 +1 -0.59327243 +1 -2.55097354 +1
Co -0.24952374 +1 0.29803825 +1 -4.74452584 +1
Co -1.88130918 +1 -0.95549964 +1 -3.63334182 +1
Co 3.12686251 +1 2.67328517 +1 -4.80160867 +1
Co 1.53548369 +1 1.39681460 +1 -3.69271865 +1
Co -1.69586437 +1 2.36257661 +1 -5.94227111 +1
Co -3.35132638 +1 1.17890318 +1 -4.77744178 +1
Co 1.72853535 +1 4.66344404 +1 -5.94471371 +1
Co 0.02367803 +1 3.50112654 +1 -4.84158278 +1
Co 4.19975074 +1 -5.93028482 +1 -3.62835206 +1
Co 2.53033000 +1 -7.10864749 +1 -2.45908004 +1
Co 7.47121688 +1 -3.41983597 +1 -3.59272293 +1
Co 5.85476167 +1 -4.69882096 +1 -2.50488281 +1
Co 2.65225951 +1 -3.77032135 +1 -4.70609613 +1
Co 1.03614009 +1 -5.00641954 +1 -3.58984345 +1
Co 5.99500514 +1 -1.35060689 +1 -4.76599551 +1
Co 4.41517816 +1 -2.68385237 +1 -3.64853388 +1
Co 1.20054314 +1 -1.73039092 +1 -5.88470181 +1
Co -0.48406205 +1 -2.88691466 +1 -4.71580656 +1
Co 4.57739589 +1 0.62026055 +1 -5.86861612 +1
Co 2.89833640 +1 -0.54869386 +1 -4.75724921 +1
Co -0.16035331 +1 0.16196702 +1 -6.92442352 +1
Co -1.91636234 +1 -0.94149187 +1 -5.85063668 +1
Co 3.19958003 +1 2.55729137 +1 -7.09707369 +1
Co 1.43984721 +1 1.49367078 +1 -5.90329685 +1
Tv 6.71967966 +1 4.74778016 +1 -0.07905346 +1
Tv -5.79297753 +1 8.13433293 +1 -4.53174274 +1
Tv 5.79766376 +1 -8.26647924 +1 -4.29417452 +1