SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 12:18:20 2021
No. of days remaining = 364
Empirical Formula: Hg32 Te32 = 64 atoms
MERS=(4,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Coloradoite (HgTe)
H=-10.0 hr=crc05
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -189.90717 KCAL/MOL = -794.57159 KJ/MOL
H.o.F. per unit cell = -5.93460 KCAL, for 32 unit cells, unit cell = Hg1 Te1
TOTAL ENERGY = -9197.04999 EV
ELECTRONIC ENERGY = -14929383.91458 EV
CORE-CORE REPULSION = 14920186.86459 EV
VOLUME OF UNIT CELL = 31.833 CUBIC ANGSTROMS
DENSITY = 8.560 GRAMS/CC
A = 3.169 ANGSTROMS
B = 3.169 ANGSTROMS
C = 3.169 ANGSTROMS
ALPHA = 89.990 DEGREES
BETA = 89.999 DEGREES
GAMMA = 89.998 DEGREES
VOLUME OF CLUSTER = 2037.32624 ANGSTROMS**3 = 1226.906 CM**3/MOLE
GRADIENT NORM = 2.24925 = 0.28116 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.560945 EV
HOMO LUMO ENERGIES (EV) = -8.561 0.148
MOLECULAR WEIGHT = 10502.0800
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.04 GPa
Tv( 66) Pressure: 0.01 GPa
Tv( 67) Pressure: 0.04 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 7.187 SECONDS
COMPUTATION TIME = 7.153 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(4,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Coloradoite (HgTe)
H=-10.0 hr=crc05
Hg 0.01881507 +1 -0.00029090 +1 -0.00065268 +1
Te 2.76363904 +1 -0.00008897 +1 -0.00039911 +1
Hg -3.64207506 +1 5.17362778 +1 -0.00030754 +1
Te -0.89735046 +1 5.17513904 +1 -0.00048439 +1
Hg -3.64137319 +1 1.29285103 +1 2.24105829 +1
Te -0.89718005 +1 1.29419080 +1 2.24022714 +1
Hg -7.30092947 +1 6.46861095 +1 2.24027539 +1
Te -4.55601167 +1 6.46926382 +1 2.24064291 +1
Hg -3.64201044 +1 -2.58610165 +1 4.48097898 +1
Te -0.89716622 +1 -2.58651427 +1 4.48081442 +1
Hg -7.29954266 +1 2.58665135 +1 4.48127719 +1
Te -4.55514488 +1 2.58776406 +1 4.48111216 +1
Hg -7.30104953 +1 -1.29285209 +1 6.72150222 +1
Te -4.55600243 +1 -1.29173715 +1 6.72260890 +1
Hg -10.95920272 +1 3.88156090 +1 6.72117916 +1
Te -8.21355421 +1 3.88176660 +1 6.72184638 +1
Hg -3.64136377 +1 1.29291498 +1 -2.23987161 +1
Te -0.89693479 +1 1.29406703 +1 -2.24139754 +1
Hg -7.30086620 +1 6.46760251 +1 -2.24142691 +1
Te -4.55589279 +1 6.46806805 +1 -2.24174118 +1
Hg -3.64088271 +1 -2.58845108 +1 0.00006846 +1
Te -0.89637828 +1 -2.58805707 +1 -0.00028236 +1
Hg -7.30082008 +1 2.58581665 +1 0.00096544 +1
Te -4.55724803 +1 2.58591347 +1 0.00047728 +1
Hg -7.30132581 +1 -1.29440610 +1 2.23888407 +1
Te -4.55726210 +1 -1.29361728 +1 2.23931017 +1
Hg -10.95970490 +1 3.88184636 +1 2.23987080 +1
Te -8.21520064 +1 3.88095442 +1 2.24058673 +1
Hg -7.30096267 +1 -5.17479201 +1 4.48144958 +1
Te -4.55603897 +1 -5.17457767 +1 4.48122447 +1
Hg -10.95997467 +1 -0.00066044 +1 4.48080290 +1
Te -8.21528842 +1 -0.00039228 +1 4.47918265 +1
Hg -3.64155566 +1 -2.58749804 +1 -4.47918348 +1
Te -0.89667295 +1 -2.58801603 +1 -4.48078018 +1
Hg -7.29980477 +1 2.58590862 +1 -4.47962896 +1
Te -4.55538691 +1 2.58647471 +1 -4.48089267 +1
Hg -7.30122968 +1 -1.29390537 +1 -2.24041092 +1
Te -4.55769293 +1 -1.29357977 +1 -2.23891342 +1
Hg -10.95993222 +1 3.88113249 +1 -2.24142078 +1
Te -8.21540141 +1 3.87973884 +1 -2.23899639 +1
Hg -7.29944544 +1 -5.17429938 +1 -0.00062560 +1
Te -4.55511818 +1 -5.17501527 +1 -0.00033108 +1
Hg -10.96043250 +1 -0.00022836 +1 -0.00067941 +1
Te -8.21605547 +1 -0.00045768 +1 -0.00065948 +1
Hg -10.96022793 +1 -3.88152982 +1 2.24156087 +1
Te -8.21564736 +1 -3.88140173 +1 2.24004480 +1
Hg -14.61905652 +1 1.29472188 +1 2.24119727 +1
Te -11.87411402 +1 1.29398581 +1 2.23999378 +1
Hg -7.30135176 +1 -1.29499473 +1 -6.72248023 +1
Te -4.55641691 +1 -1.29451563 +1 -6.72122624 +1
Hg -10.95978466 +1 3.88047913 +1 -6.72231405 +1
Te -8.21407707 +1 3.88050628 +1 -6.72060317 +1
Hg -7.30138156 +1 -5.17566179 +1 -4.48192488 +1
Te -4.55647241 +1 -5.17567160 +1 -4.48104874 +1
Hg -10.96017651 +1 -0.00159368 +1 -4.48236441 +1
Te -8.21563655 +1 -0.00130981 +1 -4.48179312 +1
Hg -10.96000452 +1 -3.88141948 +1 -2.24078495 +1
Te -8.21551161 +1 -3.88135821 +1 -2.24123368 +1
Hg -14.61900225 +1 1.29386978 +1 -2.24206657 +1
Te -11.87479522 +1 1.29329095 +1 -2.24157880 +1
Hg -10.95985815 +1 -7.76256644 +1 0.00042977 +1
Te -8.21412364 +1 -7.76239084 +1 -0.00038023 +1
Hg -14.61928845 +1 -2.58828622 +1 0.00078887 +1
Te -11.87525502 +1 -2.58784604 +1 0.00057005 +1
Tv -7.31955105 +1 10.35061525 +1 -0.00010891 +1
Tv -7.31906886 +1 -5.17501389 +1 8.96369652 +1
Tv -7.32047275 +1 -5.17652692 +1 -8.96286807 +1