SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 02:20:01 2021
                                                       No. of days remaining = 364

           Empirical Formula: C30 H24 Te8 S4  =    66 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Tetramethylnaphthobisditellurole carbon disulfide solvate (NUGSEN01)



     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =        142.13486 KCAL/MOL =     594.69226 KJ/MOL
          H.o.F. per unit cell    =         71.06743 KCAL, for 2 unit cells, unit cell = C15 H12 Te4 S2
          TOTAL ENERGY            =      -6775.89537 EV
          ELECTRONIC ENERGY       =  -15484480.91099 EV
          CORE-CORE REPULSION     =   15477705.01562 EV

          VOLUME OF UNIT CELL     =        975.319 CUBIC ANGSTROMS

          DENSITY                 =          2.611 GRAMS/CC
                              A   =         12.506 ANGSTROMS
                              B   =          8.239 ANGSTROMS
                              C   =         12.625 ANGSTROMS
                            ALPHA =         57.436 DEGREES
                            BETA  =        114.623 DEGREES
                            GAMMA =        112.459 DEGREES


          GRADIENT NORM           =         11.36525 = 1.39897 PER ATOM
          NO. OF FILLED LEVELS    =        108
          IONIZATION POTENTIAL    =          7.407799 EV
          HOMO LUMO ENERGIES (EV) =         -7.408 -1.811
          MOLECULAR WEIGHT        =       1533.5596
           Pressure required to constrain translation vectors
           Tv(  67)  Pressure:   0.21 GPa
           Tv(  68)  Pressure:   0.34 GPa
           Tv(  69)  Pressure:  -0.18 GPa
          SCF CALCULATIONS        =         25
          WALL-CLOCK TIME         =  3 MINUTES AND 28.353 SECONDS
          COMPUTATION TIME        =  3 MINUTES AND 24.928 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Tetramethylnaphthobisditellurole carbon disulfide solvate (NUGSEN01)

 Te    -0.50938727 +1   0.86158468 +1   1.09434919 +1
 Te    -2.72582437 +1  -2.98325421 +1  10.33316582 +1
  C     1.23170347 +1   0.67305954 +1   9.86796949 +1
  C     0.49523650 +1  -0.00805458 +1   8.76798949 +1
  C    -0.49416016 +1  -0.92292249 +1   9.03007228 +1
  C    -1.22993300 +1  -1.61859399 +1   8.03610965 +1
  C    -2.25548593 +1  -2.56736299 +1   8.29471573 +1
  C     0.81981287 +1   0.25831534 +1   7.40165440 +1
  C     1.92306376 +1   1.19274801 +1   7.05014642 +1
  H     1.95756784 +1  -0.01730552 +1  10.34033948 +1
  H     1.82929304 +1   1.53887059 +1   9.53500434 +1
  H     0.57324110 +1   1.06971680 +1  10.65574985 +1
  H     1.59081241 +1   2.01275877 +1   6.39301076 +1
  H     2.75114396 +1   0.66357958 +1   6.54482240 +1
  H     2.38165423 +1   1.69527958 +1   7.91579284 +1
 Te    -1.21588333 +1  -1.55039408 +1   3.66271698 +1
 Te     0.57056189 +1   0.03046182 +1   4.38359702 +1
  C    -3.35685770 +1  -3.66299114 +1   4.85430372 +1
  C    -2.63291115 +1  -2.96330255 +1   5.95041150 +1
  C    -1.65347329 +1  -2.03831987 +1   5.68658052 +1
  C    -0.91876746 +1  -1.33929248 +1   6.67975384 +1
  C     0.10883398 +1  -0.39303902 +1   6.42249061 +1
  C    -2.95927688 +1  -3.22800857 +1   7.31650589 +1
  C    -4.05520129 +1  -4.17142365 +1   7.66826051 +1
  H    -4.10699419 +1  -2.99497876 +1   4.38776156 +1
  H    -3.92661255 +1  -4.54634977 +1   5.19127642 +1
  H    -2.69073575 +1  -4.03900542 +1   4.06278143 +1
  H    -3.72216532 +1  -4.97751096 +1   8.34194826 +1
  H    -4.89692492 +1  -3.64464218 +1   8.15320785 +1
  H    -4.49411543 +1  -4.69578822 +1   6.80527098 +1
 Te    -0.93815791 +1  -1.40465001 +1  11.05412521 +1
 Te    -1.64028246 +1  -1.08167180 +1   0.03826783 +1
  C    -4.04868696 +1  -1.75723377 +1  -1.98152355 +1
  C    -4.11039615 +1  -0.33038720 +1  -1.56160820 +1
  C    -3.16111017 +1   0.19495885 +1  -0.71663696 +1
  C    -3.12510718 +1   1.55157380 +1  -0.29911549 +1
  C    -2.12635834 +1   2.12329470 +1   0.53465685 +1
  C    -5.15398333 +1   0.52851137 +1  -2.01978865 +1
  C    -6.20641801 +1   0.02724275 +1  -2.94520723 +1
  H    -4.81702384 +1  -2.03667796 +1  -2.72040456 +1
  H    -3.08600308 +1  -2.00857115 +1  -2.45604803 +1
  H    -4.19697773 +1  -2.43927030 +1  -1.12622443 +1
  H    -7.19671223 +1  -0.00327390 +1  -2.46045281 +1
  H    -6.01521816 +1  -0.99516786 +1  -3.31169685 +1
  H    -6.28778197 +1   0.65797187 +1  -3.84511036 +1
 Te    -5.63086272 +1   5.04283983 +1  -1.11801479 +1
 Te    -6.76972719 +1   3.10042688 +1  -2.16682514 +1
  C    -3.26553749 +1   5.70078943 +1   0.97293108 +1
  C    -3.19124045 +1   4.28193647 +1   0.52572595 +1
  C    -4.13147884 +1   3.76007485 +1  -0.33192300 +1
  C    -4.16779015 +1   2.40347329 +1  -0.75040283 +1
  C    -5.16511296 +1   1.83236192 +1  -1.58625634 +1
  C    -2.14232774 +1   3.42518899 +1   0.97599134 +1
  C    -1.08566733 +1   3.92620625 +1   1.89889251 +1
  H    -2.51077613 +1   5.96365539 +1   1.73422214 +1
  H    -4.23785895 +1   5.93812031 +1   1.43584219 +1
  H    -3.10483931 +1   6.40379269 +1   0.13671098 +1
  H    -0.09281512 +1   3.93351606 +1   1.41731310 +1
  H    -1.25817142 +1   4.95853836 +1   2.25032194 +1
  H    -1.02522425 +1   3.30548781 +1   2.80806656 +1
  S    -5.19900580 +1   2.23049618 +1   3.04355542 +1
  S    -3.07035614 +1   0.02898698 +1   3.25679856 +1
  C    -4.16515870 +1   1.11516461 +1   3.13994237 +1
  S    -7.40168914 +1  -3.97721174 +1   5.92516376 +1
  S    -9.54843325 +1  -1.80755664 +1   5.59051390 +1
  C    -8.44889992 +1  -2.88156298 +1   5.76022296 +1
 Tv     7.12341048 +1  -8.70007280 +1   5.47499204 +1
 Tv     3.33591888 +1   7.52174962 +1   0.42233253 +1
 Tv     5.31642281 +1   5.64470972 +1  -9.96281099 +1