SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:28:20 2021
No. of days remaining = 363
Empirical Formula: Hg81 = 81 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury (Hg) (ICSD 104296) hcp
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 53.98994 KCAL/MOL = 225.89393 KJ/MOL
H.o.F. per unit cell = 0.66654 KCAL, for 81 unit cells, unit cell = Hg1
TOTAL ENERGY = -2375.87112 EV
ELECTRONIC ENERGY = -3345950.67202 EV
CORE-CORE REPULSION = 3343574.80090 EV
VOLUME OF UNIT CELL = 97.429 CUBIC ANGSTROMS
DENSITY = 10.256 GRAMS/CC
A = 7.209 ANGSTROMS
B = 3.856 ANGSTROMS
C = 3.924 ANGSTROMS
ALPHA = 116.339 DEGREES
BETA = 94.541 DEGREES
GAMMA = 87.383 DEGREES
VOLUME OF CLUSTER = 2630.57053 ANGSTROMS**3 = 1584.166 CM**3/MOLE
GRADIENT NORM = 4.16209 = 0.46245 PER ATOM
NO. OF FILLED LEVELS = 81
IONIZATION POTENTIAL = 7.138768 EV
HOMO LUMO ENERGIES (EV) = -7.139 -1.085
MOLECULAR WEIGHT = 16247.7900
Pressure required to constrain translation vectors
Tv( 82) Pressure: -0.04 GPa
Tv( 83) Pressure: -0.05 GPa
Tv( 84) Pressure: -0.03 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 1 MINUTE AND 18.168 SECONDS
COMPUTATION TIME = 1 MINUTE AND 17.753 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury (Hg) (ICSD 104296) hcp
h=0 hr=element
Hg -0.62710386 +1 0.05354934 +1 0.02065290 +1
Hg -4.69232627 +1 -3.66625352 +1 0.55685821 +1
Hg -3.87930939 +1 -0.41851751 +1 0.63966683 +1
Hg 5.00957150 +1 3.87296838 +1 3.34299153 +1
Hg 0.36730668 +1 -0.06161707 +1 3.19181981 +1
Hg 1.58426250 +1 3.07993494 +1 3.14225320 +1
Hg 10.33161088 +1 8.50819554 +1 6.13673078 +1
Hg 5.80574544 +1 4.77338476 +1 6.43878961 +1
Hg 7.07491910 +1 8.03743981 +1 6.95540270 +1
Hg -0.34116046 +1 1.87102962 +1 -3.04327918 +1
Hg -4.51348804 +1 -0.08295152 +1 -2.59716222 +1
Hg -3.36845695 +1 3.10664540 +1 -2.57754158 +1
Hg 5.20921950 +1 6.36063312 +1 0.82531683 +1
Hg 0.65765065 +1 3.20992039 +1 -0.06268329 +1
Hg 1.87236629 +1 6.37330442 +1 0.04331082 +1
Hg 10.32761027 +1 10.42039406 +1 3.18919690 +1
Hg 6.12349419 +1 7.16312137 +1 3.90056547 +1
Hg 6.99348515 +1 10.13910242 +1 2.60094333 +1
Hg -0.14684083 +1 3.81625328 +1 -5.97508414 +1
Hg -4.25379036 +1 1.73643929 +1 -5.59655757 +1
Hg -3.18477036 +1 4.93139860 +1 -5.54676355 +1
Hg 5.09947205 +1 8.48501382 +1 -3.50425958 +1
Hg 0.84268947 +1 5.07098963 +1 -2.96932167 +1
Hg 1.81061281 +1 8.28902179 +1 -2.90835426 +1
Hg 10.42517010 +1 12.06036729 +1 0.19939366 +1
Hg 5.87440457 +1 9.37723222 +1 -0.41768897 +1
Hg 7.24956024 +1 12.78431683 +1 0.38702322 +1
Hg 1.91248381 +1 -3.09201285 +1 0.68835679 +1
Hg -2.62658819 +1 -6.38987425 +1 -0.16557633 +1
Hg -1.41609086 +1 -3.19826574 +1 -0.07491210 +1
Hg 7.05350914 +1 0.83484867 +1 3.08587087 +1
Hg 2.85298903 +1 -2.41794857 +1 3.78890525 +1
Hg 3.71406016 +1 0.53450815 +1 2.53274285 +1
Hg 12.18406335 +1 4.11232653 +1 5.63044303 +1
Hg 8.01182479 +1 2.14434397 +1 6.09048960 +1
Hg 9.15324480 +1 5.33926670 +1 6.11047914 +1
Hg 1.82347699 +1 -1.00989312 +1 -3.65175136 +1
Hg -2.45050635 +1 -4.50790162 +1 -3.07365154 +1
Hg -1.46882673 +1 -1.27616742 +1 -3.01793398 +1
Hg 7.13566714 +1 2.48464192 +1 0.09410021 +1
Hg 2.59032712 +1 -0.10119473 +1 -0.54031328 +1
Hg 3.94664014 +1 3.13584944 +1 0.28878328 +1
Hg 12.37444619 +1 6.07395420 +1 2.70742615 +1
Hg 8.28975306 +1 3.97981524 +1 3.08738891 +1
Hg 9.33372791 +1 7.17731611 +1 3.14437595 +1
Hg 2.22381572 +1 1.42495552 +1 -5.94729376 +1
Hg -2.43215632 +1 -2.54273418 +1 -6.03983174 +1
Hg -1.22584993 +1 0.60565215 +1 -6.07578622 +1
Hg 7.53766470 +1 5.98973158 +1 -3.09530204 +1
Hg 3.01891448 +1 2.31094514 +1 -2.83634069 +1
Hg 4.28386573 +1 5.49803056 +1 -2.24659192 +1
Hg 12.40619682 +1 9.36295270 +1 -0.43851848 +1
Hg 8.33663641 +1 5.64741760 +1 0.11165342 +1
Hg 9.14778163 +1 8.88687129 +1 0.19920635 +1
Hg 3.83742185 +1 -7.06962380 +1 -0.01692050 +1
Hg -0.69407857 +1 -9.70792987 +1 -0.66300797 +1
Hg 0.66672923 +1 -6.30994437 +1 0.13073390 +1
Hg 9.09937429 +1 -3.53428461 +1 2.60714623 +1
Hg 5.01067873 +1 -5.60176419 +1 2.96579345 +1
Hg 6.06646087 +1 -2.40839151 +1 3.02364674 +1
Hg 14.34101032 +1 1.20102178 +1 5.03668772 +1
Hg 10.07677019 +1 -2.27762782 +1 5.61523963 +1
Hg 11.05272072 +1 0.95840088 +1 5.65289551 +1
Hg 4.25707115 +1 -3.56852770 +1 -3.20775047 +1
Hg -0.27239405 +1 -7.24614644 +1 -2.92542271 +1
Hg 1.00113198 +1 -3.98803559 +1 -2.40310372 +1
Hg 9.10450253 +1 -0.22181449 +1 -0.52787178 +1
Hg 5.02949589 +1 -3.89268394 +1 0.00314570 +1
Hg 5.83869995 +1 -0.66075687 +1 0.09171644 +1
Hg 14.73218834 +1 3.68040859 +1 2.78063999 +1
Hg 10.10346117 +1 -0.31722905 +1 2.64232589 +1
Hg 11.31136596 +1 2.83921622 +1 2.59489849 +1
Hg 4.25498802 +1 -1.66087189 +1 -6.15974185 +1
Hg 0.04906935 +1 -4.86040784 +1 -5.46292074 +1
Hg 0.91732660 +1 -1.88784950 +1 -6.75925610 +1
Hg 9.40054132 +1 1.59067087 +1 -3.60266672 +1
Hg 5.22307246 +1 -0.34051835 +1 -3.15224846 +1
Hg 6.38300364 +1 2.82874988 +1 -3.12811971 +1
Hg 14.94609729 +1 6.19106088 +1 0.24355120 +1
Hg 10.40568958 +1 2.92240667 +1 -0.61720843 +1
Hg 11.60960230 +1 6.11531133 +1 -0.51388512 +1
Tv 15.82521841 +1 11.83499605 +1 8.78969004 +1
Tv 0.49676412 +1 7.08255190 +1 -9.13107313 +1
Tv 6.44301571 +1 -9.82968669 +1 -0.65794484 +1