SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 07:32:10 2021 No. of days remaining = 364 Empirical Formula: Bi24 S36 = 60 atoms MERS=(3,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Bismuth sulfide (Bi2S3) (ICSD 89323) h=-34.2 hr=crc GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -506.67007 KCAL/MOL = -2119.90755 KJ/MOL H.o.F. per unit cell = -42.22251 KCAL, for 12 unit cells, unit cell = Bi2 S3 TOTAL ENERGY = -9291.59157 EV ELECTRONIC ENERGY = -25915442.09228 EV CORE-CORE REPULSION = 25906150.50071 EV VOLUME OF UNIT CELL = 473.241 CUBIC ANGSTROMS DENSITY = 7.216 GRAMS/CC A = 4.013 ANGSTROMS B = 10.787 ANGSTROMS C = 10.947 ANGSTROMS ALPHA = 87.179 DEGREES BETA = 90.077 DEGREES GAMMA = 90.014 DEGREES VOLUME OF CLUSTER = 1419.72160 ANGSTROMS**3 = 854.976 CM**3/MOLE GRADIENT NORM = 24.36978 = 3.14613 PER ATOM NO. OF FILLED LEVELS = 168 IONIZATION POTENTIAL = 6.086537 EV HOMO LUMO ENERGIES (EV) = -6.087 -2.547 MOLECULAR WEIGHT = 6169.6896 Pressure required to constrain translation vectors Tv( 61) Pressure: 0.33 GPa Tv( 62) Pressure: 0.16 GPa Tv( 63) Pressure: 0.56 GPa SCF CALCULATIONS = 17 WALL-CLOCK TIME = 26 MINUTES AND 54.127 SECONDS COMPUTATION TIME = 26 MINUTES AND 38.475 SECONDS FINAL GEOMETRY OBTAINED MERS=(3,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Bismuth sulfide (Bi2S3) (ICSD 89323) h=-34.2 hr=crc Bi 0.21357056 +1 -0.15645812 +1 -0.00676039 +1 Bi 6.24170469 +1 -0.12050283 +1 -0.01302585 +1 Bi 2.43830128 +1 5.95260257 +1 3.86040680 +1 Bi 6.81605085 +1 3.20400701 +1 3.04692308 +1 Bi 3.17972649 +1 2.54185247 +1 0.77303962 +1 Bi 6.53250699 +1 -4.16415868 +1 -1.19439351 +1 Bi -0.52429198 +1 3.24599213 +1 3.07584714 +1 Bi 3.17764781 +1 -2.76800125 +1 1.31038787 +1 S 0.90994484 +1 -2.83621428 +1 -0.79018322 +1 S 7.85835778 +1 2.18495467 +1 0.65671383 +1 S -1.62561109 +1 -1.38535899 +1 1.72776218 +1 S 5.19579681 +1 0.89904299 +1 2.37732828 +1 S -1.44247523 +1 2.08391329 +1 0.65128704 +1 S 3.11667122 +1 -0.37363204 +1 -0.08048919 +1 S 4.09255841 +1 3.70502488 +1 3.19881893 +1 S -0.46566011 +1 6.14542990 +1 3.92067551 +1 S 1.37618346 +1 4.64102761 +1 1.39002557 +1 S 7.13047560 +1 5.78889802 +1 1.70917359 +1 S 1.28124592 +1 1.14464217 +1 2.45932637 +1 S 5.94212588 +1 -2.70465656 +1 1.32447332 +1 Bi 0.20167351 +1 0.96656415 +1 -3.85785179 +1 Bi 6.23227411 +1 1.00319020 +1 -3.86444300 +1 Bi 2.43152453 +1 7.07297520 +1 0.00651629 +1 Bi 6.80898521 +1 4.32872827 +1 -0.80415456 +1 Bi 3.16916281 +1 3.66251950 +1 -3.08064071 +1 Bi 6.52341585 +1 -3.03904634 +1 -5.04567961 +1 Bi -0.53302290 +1 4.36592433 +1 -0.77382983 +1 Bi 3.16987247 +1 -1.64659319 +1 -2.54055437 +1 S 0.90111230 +1 -1.71348530 +1 -4.64111702 +1 S 7.85048756 +1 3.30909995 +1 -3.19304113 +1 S -1.62994235 +1 -0.26427799 +1 -2.12189151 +1 S 5.18928934 +1 2.02242017 +1 -1.47367001 +1 S -1.45153960 +1 3.20864084 +1 -3.20005702 +1 S 3.10633096 +1 0.74895150 +1 -3.93144526 +1 S 4.08411506 +1 4.82336339 +1 -0.65518175 +1 S -0.47038065 +1 7.26676666 +1 0.06912657 +1 S 1.36961366 +1 5.76341990 +1 -2.46152428 +1 S 7.12102717 +1 6.91176735 +1 -2.14276107 +1 S 1.27125427 +1 2.26770994 +1 -1.39300266 +1 S 5.93381999 +1 -1.58114584 +1 -2.52865897 +1 Bi 0.19065739 +1 2.09438138 +1 -7.70772988 +1 Bi 6.22418733 +1 2.12572428 +1 -7.71628594 +1 Bi 2.42572789 +1 8.19743593 +1 -3.84559893 +1 Bi 6.80047085 +1 5.45057366 +1 -4.65666331 +1 Bi 3.16107771 +1 4.78975253 +1 -6.93405683 +1 Bi 6.51266295 +1 -1.91653915 +1 -8.89895532 +1 Bi -0.53930344 +1 5.49323159 +1 -4.62236148 +1 Bi 3.16296156 +1 -0.52190350 +1 -6.39241521 +1 S 0.89228710 +1 -0.58488258 +1 -8.49386031 +1 S 7.84198939 +1 4.43402988 +1 -7.04549644 +1 S -1.64316464 +1 0.86036970 +1 -5.97441350 +1 S 5.17833652 +1 3.14527309 +1 -5.32724458 +1 S -1.45929556 +1 4.33819229 +1 -7.05022548 +1 S 3.09515572 +1 1.87338991 +1 -7.78410696 +1 S 4.07515277 +1 5.94724878 +1 -4.50589363 +1 S -0.47676461 +1 8.39195452 +1 -3.78273080 +1 S 1.35643227 +1 6.88881230 +1 -6.31366032 +1 S 7.10976487 +1 8.03437698 +1 -5.99395600 +1 S 1.26268350 +1 3.39164793 +1 -5.24348659 +1 S 5.92633640 +1 -0.45678944 +1 -6.38074397 +1 Tv -0.02571458 +1 3.37052209 +1 -11.55602867 +1 Tv -10.41615000 +1 2.68313299 +1 0.80860459 +1 Tv -3.36073044 +1 -10.00811713 +1 -2.89620493 +1