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