SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 19:28:23 2021
No. of days remaining = 364
Empirical Formula: Ga32 = 32 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium (Ga) (ICSD 634202)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -81.85396 KCAL/MOL = -342.47696 KJ/MOL
H.o.F. per unit cell = -2.55794 KCAL, for 32 unit cells, unit cell = Ga1
TOTAL ENERGY = -1927.27361 EV
ELECTRONIC ENERGY = -3744356.43258 EV
CORE-CORE REPULSION = 3742429.15897 EV
VOLUME OF UNIT CELL = 187.045 CUBIC ANGSTROMS
DENSITY = 4.953 GRAMS/CC
A = 7.590 ANGSTROMS
B = 4.165 ANGSTROMS
C = 6.048 ANGSTROMS
ALPHA = 78.975 DEGREES
BETA = 94.573 DEGREES
GAMMA = 90.204 DEGREES
VOLUME OF CLUSTER = 748.17941 ANGSTROMS**3 = 450.564 CM**3/MOLE
GRADIENT NORM = 7.74237 = 1.36867 PER ATOM
NO. OF FILLED LEVELS = 48
IONIZATION POTENTIAL = 6.859851 EV
HOMO LUMO ENERGIES (EV) = -6.860 -1.090
MOLECULAR WEIGHT = 2231.5200
Pressure required to constrain translation vectors
Tv( 33) Pressure: 0.05 GPa
Tv( 34) Pressure: -0.05 GPa
Tv( 35) Pressure: -0.09 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 53.109 SECONDS
COMPUTATION TIME = 52.689 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium (Ga) (ICSD 634202)
h=0 hr=element
Ga -0.85919417 +1 0.08165066 +1 1.13541016 +1
Ga -2.76324468 +1 -3.14067308 +1 0.77727375 +1
Ga -0.73897727 +1 -3.14503212 +1 2.18224056 +1
Ga 1.44402910 +1 -3.44335919 +1 1.08471982 +1
Ga -2.96675006 +1 -4.37170916 +1 -1.37781521 +1
Ga -0.79267277 +1 0.76795787 +1 3.50948985 +1
Ga -5.22167648 +1 -0.00899932 +1 1.01018214 +1
Ga -2.98533107 +1 -0.72502400 +1 0.20278986 +1
Ga 1.23272147 +1 -0.85919912 +1 -2.31708514 +1
Ga -0.78320584 +1 -4.03609943 +1 -2.51226944 +1
Ga 1.36366407 +1 -4.09347823 +1 -1.29362146 +1
Ga 3.55630360 +1 -4.32028621 +1 -2.39326448 +1
Ga -0.83310671 +1 -5.30274043 +1 -4.84536755 +1
Ga 1.33421603 +1 -0.17696148 +1 0.05451267 +1
Ga -3.08903708 +1 -0.93534113 +1 -2.43852015 +1
Ga -0.77798708 +1 -1.72346912 +1 -3.44295560 +1
Ga 0.17567941 +1 5.13369186 +1 -1.81912108 +1
Ga -3.33286683 +1 2.59892062 +1 0.35274791 +1
Ga -1.21057620 +1 3.09761678 +1 1.50641618 +1
Ga 0.99587183 +1 2.86308576 +1 0.41164603 +1
Ga -3.42423703 +1 2.01567899 +1 -2.04125785 +1
Ga 0.27138785 +1 5.80367770 +1 0.56003551 +1
Ga -4.13742314 +1 5.01587406 +1 -1.91836519 +1
Ga -1.94981622 +1 4.75081710 +1 -3.02014948 +1
Ga 2.28504187 +1 4.18308936 +1 -5.28312895 +1
Ga -1.22203272 +1 1.72014949 +1 -3.12640973 +1
Ga 0.90434267 +1 2.16600310 +1 -1.96064478 +1
Ga 3.10691541 +1 1.90605664 +1 -3.05028435 +1
Ga -1.31837164 +1 1.02761580 +1 -5.49177853 +1
Ga 2.37643256 +1 4.84979291 +1 -2.90286148 +1
Ga -2.02862633 +1 4.01453737 +1 -5.37041867 +1
Ga 0.15903070 +1 3.80166138 +1 -6.48578921 +1
Tv 6.52987795 +1 1.27407431 +1 3.65408924 +1
Tv 4.21326384 +1 -1.89084440 +1 -6.93158019 +1
Tv -0.01404882 +1 10.66968062 +1 -5.69860526 +1