SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:57:25 2021
No. of days remaining = 363
Empirical Formula: Hg32 S32 = 64 atoms
MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Metacinnibar
Distance of atom 1 to dummy = 0.216506 times unit cell length.
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -366.85437 KCAL/MOL = -1534.91868 KJ/MOL
H.o.F. per unit cell = -11.46420 KCAL, for 32 unit cells, unit cell = Hg1 S1
TOTAL ENERGY = -6619.39257 EV
ELECTRONIC ENERGY = -15034384.78108 EV
CORE-CORE REPULSION = 15027765.38852 EV
VOLUME OF UNIT CELL = 22.989 CUBIC ANGSTROMS
DENSITY = 8.402 GRAMS/CC
A = 5.672 ANGSTROMS
B = 5.685 ANGSTROMS
C = 5.704 ANGSTROMS
ALPHA = 90.144 DEGREES
BETA = 89.846 DEGREES
GAMMA = 89.914 DEGREES
VOLUME OF CLUSTER = 1471.32670 ANGSTROMS**3 = 886.053 CM**3/MOLE
GRADIENT NORM = 4.57929 = 0.57241 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.832339 EV
HOMO LUMO ENERGIES (EV) = -8.832 -3.150
MOLECULAR WEIGHT = 7444.8000
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.07 GPa
Tv( 66) Pressure: -0.06 GPa
Tv( 67) Pressure: -0.13 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 49.625 SECONDS
COMPUTATION TIME = 49.337 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Metacinnibar
Distance of atom 1 to dummy = 0.216506 times unit cell length.
Hg 0.27182392 +1 0.03742136 +1 -0.00234558 +1
S 2.72987160 +1 0.02034862 +1 -0.00005989 +1
Hg 3.54147134 +1 4.62550774 +1 -0.00677899 +1
S 6.00263803 +1 4.62128572 +1 -0.01129332 +1
Hg 3.52910416 +1 1.16728588 +1 -2.02649120 +1
S 5.99386206 +1 1.15866731 +1 -2.02304289 +1
Hg 6.81680959 +1 5.80456426 +1 -2.00995022 +1
S 9.28061277 +1 5.79177055 +1 -2.02216442 +1
Hg 3.54171960 +1 -2.30815096 +1 -4.02933383 +1
S 6.00245769 +1 -2.31754093 +1 -4.04001647 +1
Hg 6.81214798 +1 2.32059537 +1 -4.03382092 +1
S 9.27716854 +1 2.32344800 +1 -4.03186537 +1
Hg 6.81676582 +1 -1.14371508 +1 -6.05001582 +1
S 9.27843938 +1 -1.15364723 +1 -6.02918569 +1
Hg 10.11459262 +1 3.46431221 +1 -6.04822018 +1
S 12.57601416 +1 3.45833789 +1 -6.05158103 +1
Hg 3.55023412 +1 1.17299278 +1 2.01811531 +1
S 6.01222420 +1 1.17010831 +1 2.01477957 +1
Hg 6.82671781 +1 5.77501405 +1 1.99874628 +1
S 9.29046662 +1 5.78419203 +1 1.99712467 +1
Hg 3.54685335 +1 -2.30372536 +1 -0.00892680 +1
S 6.00786955 +1 -2.30118885 +1 -0.00074724 +1
Hg 6.83423382 +1 2.30136175 +1 -0.01277602 +1
S 9.29511629 +1 2.31657229 +1 0.00148529 +1
Hg 6.81752737 +1 -1.16170636 +1 -2.02929817 +1
S 9.28134387 +1 -1.15152582 +1 -2.00374086 +1
Hg 10.10505983 +1 3.47117402 +1 -2.01724315 +1
S 12.56808256 +1 3.47460845 +1 -2.01119195 +1
Hg 6.82779172 +1 -4.63958481 +1 -4.03140618 +1
S 9.28862117 +1 -4.63488782 +1 -4.01789286 +1
Hg 10.10039772 +1 0.00551620 +1 -4.01660893 +1
S 12.56378147 +1 -0.00147901 +1 -4.01808468 +1
Hg 3.54556358 +1 -2.31598262 +1 4.01809217 +1
S 6.00894075 +1 -2.31329287 +1 4.02767174 +1
Hg 6.83426825 +1 2.32221356 +1 4.03140443 +1
S 9.29729503 +1 2.33246730 +1 4.04387774 +1
Hg 6.82951131 +1 -1.15213814 +1 2.01681875 +1
S 9.29246888 +1 -1.13526473 +1 2.04041744 +1
Hg 10.12196198 +1 3.46655089 +1 2.01763304 +1
S 12.58343658 +1 3.45998121 +1 2.02444810 +1
Hg 6.82058623 +1 -4.62460392 +1 0.01340618 +1
S 9.28338742 +1 -4.60996977 +1 0.01879665 +1
Hg 10.11503465 +1 -0.00706072 +1 0.01259677 +1
S 12.57909409 +1 -0.00533120 +1 0.01542837 +1
Hg 10.10392997 +1 -3.47229195 +1 -2.00597635 +1
S 12.56804457 +1 -3.47470690 +1 -1.99996341 +1
Hg 13.38624867 +1 1.15318594 +1 -2.00295158 +1
S 15.85002650 +1 1.15932414 +1 -1.99873626 +1
Hg 6.82788554 +1 -1.15493332 +1 6.03816186 +1
S 9.29034048 +1 -1.14527038 +1 6.06033069 +1
Hg 10.11017698 +1 3.48510518 +1 6.06477909 +1
S 12.57565547 +1 3.48956546 +1 6.07374754 +1
Hg 6.83005396 +1 -4.63774051 +1 4.04773849 +1
S 9.29332268 +1 -4.62261598 +1 4.04644115 +1
Hg 10.12434518 +1 0.01478638 +1 4.05611706 +1
S 12.58525326 +1 0.01345840 +1 4.05761223 +1
Hg 10.10522589 +1 -3.45597822 +1 2.03380038 +1
S 12.56888908 +1 -3.45958916 +1 2.03510213 +1
Hg 13.41401246 +1 1.13751500 +1 2.02770801 +1
S 15.87062082 +1 1.15237938 +1 2.03288369 +1
Hg 10.10321381 +1 -6.92915045 +1 0.01981372 +1
S 12.56779485 +1 -6.92825718 +1 0.02373046 +1
Hg 13.39873563 +1 -2.32686091 +1 0.01218704 +1
S 15.86093060 +1 -2.32798279 +1 0.03095854 +1
Tv 6.56886891 +1 9.24818878 +1 -0.00515556 +1
Tv 6.56076452 +1 -4.64354340 +1 -8.04192223 +1
Tv 6.58123369 +1 -4.63247685 +1 8.08464140 +1