SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:48:18 2021
No. of days remaining = 365
Empirical Formula: Sc54 = 54 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Scandium (Sc) (ICSD 52411) hcp
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 180.51113 KCAL/MOL = 755.25858 KJ/MOL
H.o.F. per unit cell = 3.34280 KCAL, for 54 unit cells, unit cell = Sc1
TOTAL ENERGY = -2172.52511 EV
ELECTRONIC ENERGY = -5717475.24652 EV
CORE-CORE REPULSION = 5715302.72142 EV
VOLUME OF UNIT CELL = 59.808 CUBIC ANGSTROMS
DENSITY = 2.496 GRAMS/CC
A = 5.268 ANGSTROMS
B = 3.258 ANGSTROMS
C = 3.800 ANGSTROMS
ALPHA = 113.522 DEGREES
BETA = 90.390 DEGREES
GAMMA = 89.830 DEGREES
VOLUME OF CLUSTER = 1614.81745 ANGSTROMS**3 = 972.465 CM**3/MOLE
GRADIENT NORM = 107.38560 = 14.61333 PER ATOM
NO. OF FILLED LEVELS = 81
IONIZATION POTENTIAL = 13.066675 EV
HOMO LUMO ENERGIES (EV) = -13.067 -9.175
MOLECULAR WEIGHT = 2427.6186
Pressure required to constrain translation vectors
Tv( 55) Pressure: 2.94 GPa
Tv( 56) Pressure: 3.21 GPa
Tv( 57) Pressure: 0.48 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 21 MINUTES AND 9.883 SECONDS
COMPUTATION TIME = 20 MINUTES AND 49.714 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Scandium (Sc) (ICSD 52411) hcp
h=0 hr=element
Sc -0.41057822 +1 0.68678996 +1 0.42287169 +1
Sc -2.91378255 +1 -0.35482130 +1 2.30424848 +1
Sc 4.01917078 +1 3.50551133 +1 0.55872783 +1
Sc 1.22967793 +1 2.85985420 +1 2.29793717 +1
Sc 8.23382123 +1 6.54863787 +1 0.52126397 +1
Sc 5.50200286 +1 5.83484541 +1 2.23342839 +1
Sc -2.06178893 +1 3.07894889 +1 -1.36281920 +1
Sc -4.85492774 +1 2.07978737 +1 0.68242321 +1
Sc 2.13831836 +1 6.06725679 +1 -1.16459601 +1
Sc -0.56886747 +1 5.50471270 +1 0.81120696 +1
Sc 6.32919283 +1 9.03672046 +1 -1.31007862 +1
Sc 3.90752062 +1 8.09943073 +1 0.61859228 +1
Sc -3.76890980 +1 5.18724751 +1 -3.04902864 +1
Sc -6.22157122 +1 3.46316584 +1 -1.79777339 +1
Sc 1.04999581 +1 7.58951707 +1 -3.74121066 +1
Sc -1.46095346 +1 7.06461989 +1 -1.79245703 +1
Sc 5.25280900 +1 10.59425704 +1 -3.83713928 +1
Sc 2.65139842 +1 9.95521367 +1 -1.68567834 +1
Sc 1.69796181 +1 -2.24111791 +1 -1.91513292 +1
Sc -1.00603874 +1 -2.78505606 +1 0.05596995 +1
Sc 6.02509173 +1 0.61929204 +1 -1.47676191 +1
Sc 2.98723505 +1 0.14627514 +1 0.05957571 +1
Sc 10.28273890 +1 3.84023416 +1 -1.59973308 +1
Sc 7.37014922 +1 3.27423126 +1 0.09088809 +1
Sc -0.53669609 +1 0.16348747 +1 -3.12076389 +1
Sc -3.11034098 +1 -0.31368665 +1 -0.99196272 +1
Sc 3.93138470 +1 3.17944252 +1 -2.92852836 +1
Sc 1.28241644 +1 2.92145970 +1 -1.01996897 +1
Sc 8.54281861 +1 6.60270295 +1 -2.99679355 +1
Sc 5.81581531 +1 5.47409286 +1 -1.58157331 +1
Sc -1.79391636 +1 2.54339766 +1 -4.98492930 +1
Sc -4.23680049 +1 0.96455421 +1 -3.73344376 +1
Sc 3.07184931 +1 4.66267275 +1 -5.69716154 +1
Sc 0.45471253 +1 4.38594108 +1 -3.74672104 +1
Sc 7.29565175 +1 7.84870313 +1 -5.70235230 +1
Sc 4.32014256 +1 7.20117935 +1 -3.73803351 +1
Sc 3.32093479 +1 -4.58446051 +1 -4.22994173 +1
Sc 1.10917451 +1 -5.53252182 +1 -1.93489879 +1
Sc 7.62022526 +1 -1.62720691 +1 -3.68448027 +1
Sc 4.99137235 +1 -2.76145358 +1 -1.86610508 +1
Sc 11.99626878 +1 1.46291377 +1 -3.75016156 +1
Sc 9.41500234 +1 0.46907291 +1 -1.80881917 +1
Sc 1.48174597 +1 -2.18746013 +1 -5.51408222 +1
Sc -0.96732971 +1 -3.23798046 +1 -3.22727604 +1
Sc 5.89768598 +1 0.96232332 +1 -5.26366096 +1
Sc 3.51998497 +1 -0.10178816 +1 -3.23466668 +1
Sc 10.09480925 +1 3.99108540 +1 -5.22679015 +1
Sc 7.73009999 +1 2.76122618 +1 -3.32051571 +1
Sc -0.09268763 +1 0.14958489 +1 -7.35425449 +1
Sc -2.14193905 +1 -1.67994288 +1 -5.67099810 +1
Sc 4.64455406 +1 2.58077882 +1 -7.59139194 +1
Sc 2.08083323 +1 1.48244804 +1 -5.45293132 +1
Sc 8.82121012 +1 5.57261745 +1 -7.65563307 +1
Sc 6.40246845 +1 4.63763638 +1 -5.45683513 +1
Tv 12.75327471 +1 9.33426744 +1 -0.02785087 +1
Tv -4.78504228 +1 6.57069952 +1 -5.42784024 +1
Tv 5.59215367 +1 -7.79040886 +1 -6.16679064 +1