SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 04:52:50 2021
No. of days remaining = 363
Empirical Formula: Lu54 = 54 atoms
MERS=(3,3,3) RELSCF=10 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lutetium (Lu) (ICSD 642414)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2894.72214 KCAL/MOL = -12111.51744 KJ/MOL
H.o.F. per unit cell = -53.60597 KCAL, for 54 unit cells, unit cell = Lu1
TOTAL ENERGY = -2988.34687 EV
ELECTRONIC ENERGY = -4649015.78543 EV
CORE-CORE REPULSION = 4646027.43856 EV
VOLUME OF UNIT CELL = 93.408 CUBIC ANGSTROMS
DENSITY = 6.221 GRAMS/CC
A = 6.635 ANGSTROMS
B = 4.034 ANGSTROMS
C = 4.027 ANGSTROMS
ALPHA = 119.937 DEGREES
BETA = 90.006 DEGREES
GAMMA = 90.032 DEGREES
VOLUME OF CLUSTER = 2522.02369 ANGSTROMS**3 = 1518.797 CM**3/MOLE
GRADIENT NORM = 4.62508 = 0.62939 PER ATOM
NO. OF FILLED LEVELS = 81
IONIZATION POTENTIAL = 10.266090 EV
HOMO LUMO ENERGIES (EV) = -10.266 -8.031
MOLECULAR WEIGHT = 9448.2180
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.02 GPa
Tv( 56) Pressure: -0.03 GPa
Tv( 57) Pressure: -0.03 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 15 MINUTES AND 15.236 SECONDS
COMPUTATION TIME = 15 MINUTES AND 9.396 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) RELSCF=10 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lutetium (Lu) (ICSD 642414)
h=0 hr=element
Lu -0.53528052 +1 -0.60687492 +1 0.49080794 +1
Lu -3.87889529 +1 -1.63420211 +1 2.50241188 +1
Lu 4.78594597 +1 3.35744225 +1 0.37795731 +1
Lu 1.45122183 +1 2.30017282 +1 2.44977524 +1
Lu 10.16697778 +1 7.25743167 +1 0.40528086 +1
Lu 6.79969124 +1 6.23322201 +1 2.40249087 +1
Lu -2.61520354 +1 2.23455206 +1 -1.47967328 +1
Lu -5.95974249 +1 1.21108390 +1 0.53807177 +1
Lu 2.71584496 +1 6.19904701 +1 -1.58791908 +1
Lu -0.62463607 +1 5.13709973 +1 0.48023010 +1
Lu 8.08788164 +1 10.09617431 +1 -1.55992874 +1
Lu 4.72394591 +1 9.07044620 +1 0.42928493 +1
Lu -4.69752766 +1 5.07730783 +1 -3.44548846 +1
Lu -8.03513628 +1 4.05436225 +1 -1.43437834 +1
Lu 0.63642292 +1 9.04200510 +1 -3.55277356 +1
Lu -2.70903443 +1 7.98370138 +1 -1.49446383 +1
Lu 6.00577547 +1 12.94155233 +1 -3.52571163 +1
Lu 2.63140853 +1 11.91129971 +1 -1.54318351 +1
Lu 1.49897581 +1 -3.39973613 +1 -1.58061748 +1
Lu -1.84612152 +1 -4.42511417 +1 0.43938687 +1
Lu 6.82994443 +1 0.56478446 +1 -1.68661764 +1
Lu 3.49099500 +1 -0.49724004 +1 0.38122419 +1
Lu 12.20271005 +1 4.46111906 +1 -1.65891434 +1
Lu 8.84006714 +1 3.43642333 +1 0.33054117 +1
Lu -0.58059302 +1 -0.55629387 +1 -3.54575908 +1
Lu -3.92138837 +1 -1.58003181 +1 -1.53335596 +1
Lu 4.75212714 +1 3.40761137 +1 -3.65114386 +1
Lu 1.40716520 +1 2.34845858 +1 -1.59195784 +1
Lu 10.12118774 +1 7.30797076 +1 -3.62502258 +1
Lu 6.74789260 +1 6.27809330 +1 -1.64153422 +1
Lu -2.65757718 +1 2.28426525 +1 -5.50883140 +1
Lu -6.00208060 +1 1.25643057 +1 -3.49827056 +1
Lu 2.66416183 +1 6.24832464 +1 -5.62522989 +1
Lu -0.67141808 +1 5.19070237 +1 -3.55297130 +1
Lu 8.04344740 +1 10.14873730 +1 -5.59562684 +1
Lu 4.67739727 +1 9.12372320 +1 -3.59919785 +1
Lu 3.53494229 +1 -6.19105388 +1 -3.64601770 +1
Lu 0.19387995 +1 -7.21464943 +1 -1.63230430 +1
Lu 8.86786802 +1 -2.22775634 +1 -3.75044217 +1
Lu 5.52249441 +1 -3.28595290 +1 -1.69115156 +1
Lu 14.23641134 +1 1.67231656 +1 -3.72352679 +1
Lu 10.86225581 +1 0.64352711 +1 -1.74240911 +1
Lu 1.45759585 +1 -3.35148794 +1 -5.60801897 +1
Lu -1.88528990 +1 -4.37708196 +1 -3.59784750 +1
Lu 6.78050916 +1 0.61294068 +1 -5.72458702 +1
Lu 3.44433218 +1 -0.44404899 +1 -3.65209425 +1
Lu 12.15956442 +1 4.51421162 +1 -5.69422501 +1
Lu 8.79314405 +1 3.48991809 +1 -3.69814225 +1
Lu -0.62314402 +1 -0.50790822 +1 -7.58020340 +1
Lu -3.96812413 +1 -1.53475370 +1 -5.56482321 +1
Lu 4.70824984 +1 3.45507890 +1 -7.68656078 +1
Lu 1.36766652 +1 2.39414398 +1 -5.62244882 +1
Lu 10.07946009 +1 7.35280075 +1 -7.66134699 +1
Lu 6.71619817 +1 6.32737738 +1 -5.67263150 +1
Tv 16.07732014 +1 11.73656851 +1 -0.01426259 +1
Tv -6.23819984 +1 8.52669967 +1 -5.90222326 +1
Tv 6.10946020 +1 -8.37859315 +1 -6.19941592 +1