SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Thu Feb 25 06:44:50 2021 No. of days remaining = 364 Empirical Formula: W54 = 54 atoms MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Tungsten (W) (ICSD 43667) bcc h=0 hr=element GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1404.55901 KCAL/MOL = -5876.67492 KJ/MOL H.o.F. per unit cell = -26.01035 KCAL, for 54 unit cells, unit cell = W1 TOTAL ENERGY = -10383.99615 EV ELECTRONIC ENERGY = -29413530.20652 EV CORE-CORE REPULSION = 29403146.21036 EV VOLUME OF UNIT CELL = 46.093 CUBIC ANGSTROMS DENSITY = 13.247 GRAMS/CC A = 3.846 ANGSTROMS B = 3.858 ANGSTROMS C = 3.116 ANGSTROMS ALPHA = 92.782 DEGREES BETA = 86.629 DEGREES GAMMA = 90.556 DEGREES VOLUME OF CLUSTER = 1244.51857 ANGSTROMS**3 = 749.466 CM**3/MOLE GRADIENT NORM = 4.78937 = 0.65175 PER ATOM NO. OF FILLED LEVELS = 162 IONIZATION POTENTIAL = 6.488991 EV HOMO LUMO ENERGIES (EV) = -6.489 -2.095 MOLECULAR WEIGHT = 9927.9000 Pressure required to constrain translation vectors Tv( 55) Pressure: -0.03 GPa Tv( 56) Pressure: -0.07 GPa Tv( 57) Pressure: -0.01 GPa SCF CALCULATIONS = 66 WALL-CLOCK TIME = 1 HOUR 47 MINUTES AND 29.935 SECONDS COMPUTATION TIME = 1 HOUR 45 MINUTES AND 24.548 SECONDS FINAL GEOMETRY OBTAINED MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Tungsten (W) (ICSD 43667) bcc h=0 hr=element W -2.08568627 +1 -0.19934513 +1 1.69485474 +1 W -4.25588118 +1 0.12659020 +1 -0.25278068 +1 W 1.09786463 +1 3.32505406 +1 0.62283031 +1 W -1.38996118 +1 2.03066968 +1 0.17878936 +1 W 4.34431170 +1 6.11718264 +1 0.31297299 +1 W 0.65154350 +1 5.98938808 +1 0.64215155 +1 W 1.29642623 +1 -1.80897586 +1 -2.40696589 +1 W -1.50649267 +1 -2.36602988 +1 -2.46368099 +1 W 3.59079538 +1 1.78216674 +1 -1.65758507 +1 W 0.95571713 +1 0.78903098 +1 -0.39856135 +1 W 6.16336600 +1 4.01367839 +1 -2.30993874 +1 W 3.32879492 +1 4.62902179 +1 -1.99584548 +1 W 3.94864811 +1 -2.41179742 +1 -5.56810266 +1 W 0.27145186 +1 -3.52299802 +1 -4.67618240 +1 W 6.50621721 +1 -1.01741613 +1 -4.88880005 +1 W 2.51229986 +1 -0.03668943 +1 -5.86543407 +1 W 8.48127648 +1 3.42739619 +1 -4.89032014 +1 W 5.84794225 +1 2.86733476 +1 -4.84498675 +1 W 2.75378529 +1 -0.33974088 +1 1.88924305 +1 W -2.47387133 +1 -2.60951770 +1 3.02600046 +1 W 2.89630626 +1 2.20941581 +1 2.98284436 +1 W 0.31095502 +1 1.04741483 +1 2.42596480 +1 W 5.94523155 +1 4.40612378 +1 2.79717183 +1 W 2.39520063 +1 4.83981448 +1 2.80055228 +1 W 3.10050515 +1 -3.53194199 +1 -0.08768950 +1 W 0.23721970 +1 -3.57202738 +1 -0.28857096 +1 W 6.26301360 +1 -0.43247122 +1 0.72669708 +1 W 3.28506587 +1 -0.85795012 +1 -0.70721003 +1 W 8.02433068 +1 3.01397252 +1 -0.18041094 +1 W 5.11421889 +1 3.43228748 +1 0.22275122 +1 W 5.68329498 +1 -3.84506312 +1 -3.34269248 +1 W 2.10436280 +1 -4.68503141 +1 -2.54193454 +1 W 8.17637270 +1 -2.19010836 +1 -2.47683759 +1 W 4.41748271 +1 -1.25472043 +1 -3.13652289 +1 W 9.90037506 +1 1.96753567 +1 -2.46000351 +1 W 6.25350541 +1 1.35639386 +1 -1.48796393 +1 W 3.02872441 +1 -2.53858610 +1 4.61459843 +1 W -0.17010825 +1 -1.67627421 +1 4.07958128 +1 W 4.81901218 +1 0.42745786 +1 4.84134437 +1 W 2.02661564 +1 0.09115706 +1 4.68053567 +1 W 7.94513782 +1 3.77586923 +1 4.97487064 +1 W 4.29731392 +1 3.08822729 +1 5.28981734 +1 W 5.16375506 +1 -4.33571139 +1 2.26008895 +1 W 1.90847528 +1 -4.93112630 +1 2.09622200 +1 W 8.52636509 +1 -0.79872447 +1 2.56863919 +1 W 5.02388143 +1 -1.59279713 +1 3.04160868 +1 W 9.72133736 +1 1.75670946 +1 2.20810931 +1 W 6.83242109 +1 1.85289534 +1 2.15318725 +1 W 7.58824285 +1 -5.43275253 +1 -1.19781316 +1 W 3.99650064 +1 -6.17886575 +1 -0.26177328 +1 W 10.17878184 +1 -3.43851315 +1 -0.62558577 +1 W 6.03512338 +1 -2.78071984 +1 -0.84931627 +1 W 11.61759123 +1 0.46940532 +1 -0.84733456 +1 W 8.92201527 +1 0.29314647 +1 -0.06275795 +1 Tv 6.83104846 +1 9.29491116 +1 0.22242977 +1 Tv 6.46400315 +1 -4.68940802 +1 -8.37621368 +1 Tv 5.43507349 +1 -3.47402613 +1 6.76605047 +1