SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 21:57:25 2020
                                                       No. of days remaining = 314

           Empirical Formula: S24 P32  =    56 atoms

 MERS=(1,1,1) GNORM=4
 Phosphorus sulfide (P4S3) (ICSD 417154)
 h=-37.0 hr=dean


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -330.47877 KCAL/MOL =   -1382.72319 KJ/MOL
          H.o.F. per unit cell    =        -41.30985 KCAL, for   8 unit cells
          TOTAL ENERGY            =      -9887.17474 EV
          ELECTRONIC ENERGY       =  -17611200.94301 EV
          CORE-CORE REPULSION     =   17601313.76827 EV

          VOLUME OF UNIT CELL     =       1637.213 CUBIC ANGSTROMS

          DENSITY                 =          1.786 GRAMS/CC
                              A   =         15.686 ANGSTROMS
                              B   =         10.032 ANGSTROMS
                              C   =         10.405 ANGSTROMS
                            ALPHA =         89.977 DEGREES
                            BETA  =         89.945 DEGREES
                            GAMMA =         90.521 DEGREES


          GRADIENT NORM           =         22.69858 = 3.03323 PER ATOM
          NO. OF FILLED LEVELS    =        152
          IONIZATION POTENTIAL    =          9.583447 EV
          HOMO LUMO ENERGIES (EV) =         -9.583 -3.536
          MOLECULAR WEIGHT        =       1760.6003
           Pressure required to constrain translation vectors
           Tv(  57)  Pressure:  -0.12 GPa
           Tv(  58)  Pressure:  -0.11 GPa
           Tv(  59)  Pressure:  -0.15 GPa
          SCF CALCULATIONS        =          6
          WALL-CLOCK TIME         =  3 MINUTES AND 40.477 SECONDS
          COMPUTATION TIME        =  5 MINUTES AND 25.400 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) GNORM=4
 Phosphorus sulfide (P4S3) (ICSD 417154)
 h=-37.0 hr=dean
  S     0.00457643 +1   0.11074310 +1  -0.22683699 +1
  S    -3.14485992 +1  -4.23690712 +1  -2.83612972 +1
  S    -3.79230709 +1   0.40248268 +1   6.10346630 +1
  S    -2.15984023 +1 -11.26596881 +1  -1.07047303 +1
  S    -7.79688497 +1  -0.63682954 +1  -0.26769846 +1
  S     1.27716251 +1  -5.35834721 +1  -3.31308862 +1
  S    -5.05359113 +1  -3.21090896 +1   3.58874917 +1
  S     2.58187522 +1  -5.75994658 +1   1.98705170 +1
  S    -6.86104071 +1   0.84653075 +1   2.71399779 +1
  S     4.11722514 +1  -4.98534069 +1  -5.26022300 +1
  S    -5.98164804 +1  -6.54199578 +1   3.73552646 +1
  S    -0.31499188 +1  -4.27695128 +1   0.83236649 +1
  S    -5.96636670 +1  -4.74781430 +1   0.63591030 +1
  S    -0.27154743 +1  -6.11087749 +1   3.90837005 +1
  S    -6.89457022 +1   2.70119790 +1  -0.34748320 +1
  S     4.17560533 +1  -6.87384356 +1  -2.21901772 +1
  S    -2.90082270 +1  -0.44437105 +1   1.67482418 +1
  S    -4.14869349 +1  -5.92574852 +1  -5.74078196 +1
  S    -0.73388126 +1  -1.06338794 +1   6.98201798 +1
  S    -1.10155742 +1  -7.91230460 +1  -1.17719132 +1
  S    -0.90922774 +1   1.02663298 +1   4.17398169 +1
  S    -1.12802744 +1  -9.64580929 +1   1.86758912 +1
  S    -3.02609346 +1   1.56569043 +1  -1.20177246 +1
  S    -4.20605223 +1  -7.58167544 +1  -2.64633618 +1
  P    -1.14121716 +1  -1.54482842 +1  -1.30927235 +1
  P    -5.42910537 +1  -4.16688595 +1  -2.82058698 +1
  P    -2.63568859 +1   2.03187770 +1   7.20913180 +1
  P     0.12260135 +1 -11.33448878 +1  -1.10391235 +1
  P    -6.06571641 +1   0.74247525 +1   0.54748079 +1
  P     3.54916649 +1  -4.80899628 +1  -3.02898006 +1
  P    -6.78853718 +1  -4.59328334 +1   2.78777382 +1
  P     0.31138068 +1  -6.32703910 +1   1.68964748 +1
  P    -1.72764421 +1   1.34877899 +1   0.73554177 +1
  P    -2.73176299 +1  -6.27244132 +1  -3.90697828 +1
  P    -2.06593164 +1  -0.79575809 +1   5.07490355 +1
  P    -2.56078184 +1  -9.25954477 +1   0.05890014 +1
  P    -3.01364638 +1  -1.87523668 +1  -0.10555822 +1
  P    -6.07456380 +1  -5.24345663 +1  -4.69964495 +1
  P    -0.66909225 +1   1.08601655 +1   7.79726979 +1
  P     0.80213408 +1  -9.18996213 +1  -1.15049745 +1
  P    -0.78160382 +1   2.40302073 +1   5.99101090 +1
  P     0.78805389 +1 -10.30339156 +1   0.79274605 +1
  P    -3.09422345 +1  -0.60497540 +1  -1.94546979 +1
  P    -6.10501974 +1  -6.31028169 +1  -2.73076560 +1
  P    -9.62754140 +1   0.51858140 +1   0.46575620 +1
  P     1.46525154 +1  -7.28424100 +1  -4.53528620 +1
  P    -3.22618299 +1  -4.40727344 +1   2.91958923 +1
  P     2.37049311 +1  -3.80530280 +1   3.15126577 +1
  P    -9.02968573 +1   1.56070155 +1   2.39289771 +1
  P     3.34140994 +1  -7.09618789 +1  -5.77657721 +1
  P    -3.81197420 +1  -6.59096968 +1   2.94816978 +1
  P     0.43725760 +1  -2.82488973 +1   2.46302757 +1
  P    -3.80699981 +1  -5.46824546 +1   0.99203553 +1
  P     0.48699529 +1  -3.98357006 +1   4.39646191 +1
  P    -9.05807270 +1   2.71387771 +1   0.45528697 +1
  P     3.39943976 +1  -8.29585134 +1  -3.86682534 +1
 Tv    -7.60981660 +1  11.62467331 +1   7.28011072 +1
 Tv    -0.16949435 +1   5.15453573 +1  -8.60444943 +1
 Tv     9.09093879 +1   4.42111687 +1   2.46454666 +1