SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:57:57 2021
No. of days remaining = 364
Empirical Formula: He36 = 36 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Helium (He) (ICSD 44396)
H=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3.35664 KCAL/MOL = -14.04417 KJ/MOL
H.o.F. per unit cell = -0.09324 KCAL, for 36 unit cells, unit cell = He1
TOTAL ENERGY = -1947.47457 EV
ELECTRONIC ENERGY = -1772630.79455 EV
CORE-CORE REPULSION = 1770683.31997 EV
VOLUME OF UNIT CELL = 61.471 CUBIC ANGSTROMS
DENSITY = 0.216 GRAMS/CC
A = 5.693 ANGSTROMS
B = 3.531 ANGSTROMS
C = 3.531 ANGSTROMS
ALPHA = 120.000 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.000 DEGREES
VOLUME OF CLUSTER = 1106.47201 ANGSTROMS**3 = 666.333 CM**3/MOLE
GRADIENT NORM = 0.16127 = 0.02688 PER ATOM
NO. OF FILLED LEVELS = 36
IONIZATION POTENTIAL = 22.325659 EV
HOMO LUMO ENERGIES (EV) = -22.326137.328
MOLECULAR WEIGHT = 144.0936
Pressure required to constrain translation vectors
Tv( 37) Pressure: 0.01 GPa
Tv( 38) Pressure: 0.01 GPa
Tv( 39) Pressure: 0.01 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 1.594 SECONDS
COMPUTATION TIME = 1.589 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Helium (He) (ICSD 44396)
H=0 hr=element
He 0.00000000 +1 0.00000000 +1 0.00000000 +1
He -2.90771728 +1 -0.82869932 +1 1.76549768 +1
He 4.62842190 +1 3.31480914 +1 0.00000000 +1
He 1.72070462 +1 2.48610982 +1 1.76549768 +1
He -1.78051599 +1 2.48610931 +1 -1.76550632 +1
He -4.68823327 +1 1.65740999 +1 -0.00000864 +1
He 2.84790592 +1 5.80091844 +1 -1.76550632 +1
He -0.05981136 +1 4.97221913 +1 -0.00000864 +1
He -3.56103197 +1 4.97221862 +1 -3.53101264 +1
He -6.46874925 +1 4.14351930 +1 -1.76551497 +1
He 1.06738993 +1 8.28702775 +1 -3.53101264 +1
He -1.84032735 +1 7.45832844 +1 -1.76551497 +1
He 1.78051638 +1 -2.48610982 +1 -1.76549768 +1
He -1.12720090 +1 -3.31480914 +1 0.00000000 +1
He 6.40893828 +1 0.82869932 +1 -1.76549768 +1
He 3.50122100 +1 0.00000000 +1 0.00000000 +1
He 0.00000039 +1 -0.00000051 +1 -3.53100400 +1
He -2.90771689 +1 -0.82869983 +1 -1.76550632 +1
He 4.62842229 +1 3.31480862 +1 -3.53100400 +1
He 1.72070501 +1 2.48610931 +1 -1.76550632 +1
He -1.78051560 +1 2.48610880 +1 -5.29651032 +1
He -4.68823288 +1 1.65740948 +1 -3.53101264 +1
He 2.84790631 +1 5.80091793 +1 -5.29651032 +1
He -0.05981097 +1 4.97221862 +1 -3.53101264 +1
He 3.56103275 +1 -4.97221964 +1 -3.53099536 +1
He 0.65331547 +1 -5.80091896 +1 -1.76549768 +1
He 8.18945466 +1 -1.65741050 +1 -3.53099536 +1
He 5.28173738 +1 -2.48610982 +1 -1.76549768 +1
He 1.78051676 +1 -2.48611033 +1 -5.29650168 +1
He -1.12720051 +1 -3.31480965 +1 -3.53100400 +1
He 6.40893867 +1 0.82869881 +1 -5.29650168 +1
He 3.50122139 +1 -0.00000051 +1 -3.53100400 +1
He 0.00000078 +1 -0.00000102 +1 -7.06200800 +1
He -2.90771650 +1 -0.82870034 +1 -5.29651032 +1
He 4.62842268 +1 3.31480811 +1 -7.06200800 +1
He 1.72070540 +1 2.48610880 +1 -5.29651032 +1
Tv 9.25684381 +1 6.62961827 +1 0.00000000 +1
Tv -5.34154796 +1 7.45832793 +1 -5.29651897 +1
Tv 5.34154913 +1 -7.45832946 +1 -5.29649303 +1