SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:51:34 2021
No. of days remaining = 364
Empirical Formula: Ba54 = 54 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium (Ba) (ICSD 108091) bcc
h=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 4207.72668 KCAL/MOL = 17605.12844 KJ/MOL
H.o.F. per unit cell = 77.92086 KCAL, for 54 unit cells, unit cell = Ba1
TOTAL ENERGY = -743.22634 EV
ELECTRONIC ENERGY = -1596757.66019 EV
CORE-CORE REPULSION = 1596014.43386 EV
VOLUME OF UNIT CELL = 185.475 CUBIC ANGSTROMS
DENSITY = 2.459 GRAMS/CC
A = 4.391 ANGSTROMS
B = 6.496 ANGSTROMS
C = 6.542 ANGSTROMS
ALPHA = 94.875 DEGREES
BETA = 86.948 DEGREES
GAMMA = 87.811 DEGREES
VOLUME OF CLUSTER = 5007.81516 ANGSTROMS**3 = 3015.775 CM**3/MOLE
GRADIENT NORM = 3.36309 = 0.45766 PER ATOM
NO. OF FILLED LEVELS = 54
IONIZATION POTENTIAL = -10.015235 EV
HOMO LUMO ENERGIES (EV) = 10.015 23.112
MOLECULAR WEIGHT = 7415.8200
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.00 GPa
Tv( 56) Pressure: 0.00 GPa
Tv( 57) Pressure: -0.01 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 9.143 SECONDS
COMPUTATION TIME = 9.100 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium (Ba) (ICSD 108091) bcc
h=0 hr=element
Ba 0.65753881 +1 2.23953754 +1 1.50441014 +1
Ba -6.64087160 +1 1.76058734 +1 0.07961796 +1
Ba 0.31916057 +1 5.39363364 +1 -0.80953797 +1
Ba -3.60591606 +1 4.44234131 +1 -1.14321419 +1
Ba 3.05272790 +1 8.00095324 +1 0.13776566 +1
Ba -0.51985542 +1 8.79599411 +1 0.40391916 +1
Ba 3.79608073 +1 1.16951821 +1 -4.50124216 +1
Ba -2.01737307 +1 -1.93981825 +1 -3.30789342 +1
Ba 3.07115612 +1 2.88863520 +1 -1.26608664 +1
Ba -0.31876221 +1 2.36734534 +1 -3.04870840 +1
Ba 8.55612103 +1 5.52298841 +1 -5.97810177 +1
Ba 2.69408910 +1 5.35329029 +1 -4.00100681 +1
Ba 5.33505725 +1 -2.36404865 +1 -12.41273016 +1
Ba 3.17082704 +1 -3.61919099 +1 -9.69035116 +1
Ba 9.27054192 +1 -1.76797062 +1 -11.68103735 +1
Ba 5.70125160 +1 -0.27207294 +1 -9.29895893 +1
Ba 12.14120954 +1 1.96415088 +1 -10.50611997 +1
Ba 5.03280248 +1 4.27459091 +1 -9.06331149 +1
Ba 2.59130323 +1 -0.51951107 +1 5.32640830 +1
Ba -2.20084319 +1 -0.61159407 +1 4.26914289 +1
Ba 4.87656932 +1 2.49161436 +1 1.89037618 +1
Ba -0.47693164 +1 3.20706710 +1 6.26430176 +1
Ba 7.87283182 +1 5.66194226 +1 3.37090383 +1
Ba 3.40194554 +1 5.54069952 +1 5.01938390 +1
Ba 5.82121200 +1 -3.56194414 +1 -0.06218822 +1
Ba 2.30026258 +1 -1.85027092 +1 0.63925311 +1
Ba 11.67305706 +1 -0.22885591 +1 0.63023544 +1
Ba 5.33413834 +1 -0.07225674 +1 -1.14146654 +1
Ba 11.22351167 +1 4.15992018 +1 -0.30939329 +1
Ba 6.88925436 +1 3.21517067 +1 -2.23210087 +1
Ba 11.10029744 +1 -7.63447825 +1 -4.77159713 +1
Ba 4.10858888 +1 -3.15831745 +1 -3.29979192 +1
Ba 12.61791838 +1 -3.37833089 +1 -3.95554022 +1
Ba 8.60870880 +1 -1.84226031 +1 -2.30554222 +1
Ba 15.46964102 +1 0.06902861 +1 -5.03727178 +1
Ba 10.81506589 +1 1.39804013 +1 -4.93616932 +1
Ba 4.63774795 +1 -4.47903593 +1 11.07235956 +1
Ba 1.84384042 +1 -4.29816222 +1 8.48675327 +1
Ba 9.37564263 +1 0.38205839 +1 11.29373544 +1
Ba 5.91299654 +1 -2.80035267 +1 7.88009925 +1
Ba 13.26358385 +1 3.21037184 +1 8.54045307 +1
Ba 6.00388105 +1 2.76250881 +1 8.55155918 +1
Ba 11.25100381 +1 -7.19086779 +1 6.33579941 +1
Ba 5.12512053 +1 -4.29481105 +1 3.72752551 +1
Ba 11.41649120 +1 -2.53957420 +1 5.49819993 +1
Ba 7.50031612 +1 -1.00517581 +1 1.98520289 +1
Ba 14.63278615 +1 1.20219801 +1 4.62157177 +1
Ba 9.78347936 +1 1.75448104 +1 4.94425802 +1
Ba 14.11630906 +1 -9.17584023 +1 -1.08252082 +1
Ba 6.92494165 +1 -6.46102293 +1 -2.54434520 +1
Ba 17.63682622 +1 -6.55869764 +1 0.37760900 +1
Ba 8.93974643 +1 -5.01020711 +1 1.58027261 +1
Ba 19.35630021 +1 -3.12055851 +1 2.33635567 +1
Ba 16.25254559 +1 -0.53252344 +1 0.11149453 +1
Tv 8.19223689 +1 10.31446853 +1 0.10590718 +1
Tv 10.87786373 +1 -7.54225396 +1 -14.30230502 +1
Tv 10.90259827 +1 -7.47386591 +1 14.50598917 +1