SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Wed Feb 26 15:15:25 2020
                                                       No. of days remaining = 364

           Empirical Formula: P48  =    48 atoms

 MERS=(3,1,2) PL GNORM=4  GNORM=40 PDBOUT PL
 Phosphorus, black(P)
 h=-9.39 hr=allotrope


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -3002.07212 KCAL/MOL =  -12560.66976 KJ/MOL
          H.o.F. per unit cell    =        -62.54317 KCAL, for  48 unit cells
          TOTAL ENERGY            =      -8566.93784 EV
          ELECTRONIC ENERGY       =  -20969251.51598 EV
          CORE-CORE REPULSION     =   20960684.57814 EV

          VOLUME OF UNIT CELL     =        175.927 CUBIC ANGSTROMS

          DENSITY                 =          2.339 GRAMS/CC
                              A   =          3.735 ANGSTROMS
                              B   =          9.908 ANGSTROMS
                              C   =          4.988 ANGSTROMS
                            ALPHA =         95.275 DEGREES
                            BETA  =        106.732 DEGREES
                            GAMMA =         90.002 DEGREES


          VOLUME OF CLUSTER       =       1055.56198 ANGSTROMS**3 =  635.674 CM**3/MOLE

          GRADIENT NORM           =         15.35630 = 2.21649 PER ATOM
          NO. OF FILLED LEVELS    =        120
          IONIZATION POTENTIAL    =          5.298362 EV
          HOMO LUMO ENERGIES (EV) =         -5.298 -1.327
          MOLECULAR WEIGHT        =       1486.7405
           Pressure required to constrain translation vectors
           Tv(  49)  Pressure:   0.78 GPa
           Tv(  50)  Pressure:   0.04 GPa
           Tv(  51)  Pressure:   0.13 GPa
          SCF CALCULATIONS        =         82
          WALL-CLOCK TIME         =  1 HOUR 11 MINUTES AND 56.703 SECONDS
          COMPUTATION TIME        =  1 HOUR 17 MINUTES AND  9.951 SECONDS


          FINAL GEOMETRY OBTAINED
*REMARK   3 NUC = Nucleic acid (DNA or RNA type)                    res:    1
*REMARK   3 NUC = Nucleic acid (DNA or RNA type)                    res:    2
*REMARK   3 NUC = Nucleic acid (DNA or RNA type)                    res:    3
*REMARK   3 NUC = Nucleic acid (DNA or RNA type)                    res:    4
*REMARK   3 NUC = Nucleic acid (DNA or RNA type)                    res:    5
*REMARK   3 NUC = Nucleic acid (DNA or RNA type)                    res:    6
*REMARK   3 NUC = Nucleic acid (DNA or RNA type)                    res:    7
*REMARK   3 NUC = Nucleic acid (DNA or RNA type)                    res:    8
 MERS=(3,1,2) PL GNORM=4  GNORM=40 PDBOUT PL
 Phosphorus, black(P)
 h=-9.39 hr=allotrope
  P(HETATM    1  P   NUC A   1)   0.74914277 +1   0.62050279 +1  -0.17038266 +1
  P(HETATM    2  P   NUC B   2)  -3.38173475 +1   1.34425987 +1  -0.97073346 +1
  P(HETATM    3  P   NUC C   3)  -1.63498508 +1   1.42681403 +1   2.54890313 +1
  P(HETATM    4  P   NUC D   4)   1.57769418 +1   3.99396696 +1   2.11060204 +1
  P(HETATM    5  P   NUC E   5)  -4.67138151 +1  -0.36423682 +1  -3.87256040 +1
  P(HETATM    6  P   NUC F   4)   2.04900692 +1   2.30300501 +1   2.74721061 +1
  P(HETATM    7  P   NUC G   6)  -4.85067962 +1  -1.17817856 +1   2.97941815 +1
  P(HETATM    8  P   NUC H   2)  -2.90980481 +1  -0.34782974 +1  -0.33415160 +1
  P(HETATM    9  P   NUC I   1)   1.70154055 +1  -2.75797351 +1   1.10206234 +1
  P(HETATM   10  P   NUC J   2)  -2.43547449 +1  -2.03785456 +1   0.30176358 +1
  P(HETATM   11  P   NUC K   3)  -0.68711699 +1  -1.95464371 +1   3.82108363 +1
  P(HETATM   12  P   NUC L   4)   2.52268750 +1   0.61317604 +1   3.38521580 +1
  P(HETATM   13  P   NUC M   5)  -3.72399857 +1  -3.74547672 +1  -2.59905328 +1
  P(HETATM   14  P   NUC N   4)   2.99781446 +1  -1.07696784 +1   4.02209018 +1
  P(HETATM   15  P   NUC O   6)  -3.89824738 +1  -4.55730810 +1   4.25072993 +1
  P(HETATM   16  P   NUC P   2)  -1.95997414 +1  -3.72711294 +1   0.93853451 +1
  P(HETATM   17  P   NUC Q   1)   2.64720718 +1  -6.13827147 +1   2.37892481 +1
  P(HETATM   18  P   NUC R   2)  -1.48734056 +1  -5.41677279 +1   1.57635632 +1
  P(HETATM   19  P   NUC S   3)   0.26169018 +1  -5.33568838 +1   5.08947581 +1
  P(HETATM   20  P   NUC T   4)   3.47556568 +1  -2.76609601 +1   4.65834535 +1
  P(HETATM   21  P   NUC U   5)  -2.77622849 +1  -7.12503764 +1  -1.32615449 +1
  P(HETATM   22  P   NUC V   4)   3.94596362 +1  -4.45779276 +1   5.29490865 +1
  P(HETATM   23  P   NUC W   6)  -2.95246309 +1  -7.93677378 +1   5.52872360 +1
  P(HETATM   24  P   NUC X   2)  -1.01055466 +1  -7.10562009 +1   2.21480493 +1
  P(HETATM   25  P   NUC Y   3)   1.33204777 +1  -0.03055590 +1  -6.47120327 +1
  P(HETATM   26  P1  NUC Z   7)  -1.03239652 +1   0.65554997 +1  -3.72973628 +1
  P(HETATM   27  P1  NUC Z   1)   0.27677558 +1   2.31158030 +1  -0.80755641 +1
  P(HETATM   28  P1  NUC Z   8)   2.63198749 +1   1.65520259 +1  -3.55489848 +1
  P(HETATM   29  P1  NUC Z   6)  -2.82755281 +1   0.74774830 +1  -7.31217416 +1
  P(HETATM   30  P2  NUC Z   8)   3.10195089 +1  -0.03697355 +1  -2.92044714 +1
  P(HETATM   31  P1  NUC Z   5)  -4.19801250 +1  -2.05527274 +1  -3.23442160 +1
  P(HETATM   32  P2  NUC Z   7)  -0.55495006 +1  -1.03385373 +1  -3.09442110 +1
  P(HETATM   33  P1  NUC Z   3)   2.27859158 +1  -3.41195631 +1  -5.20120527 +1
  P(HETATM   34  P3  NUC Z   7)  -0.08120286 +1  -2.72465211 +1  -2.45977183 +1
  P(HETATM   35  P2  NUC Z   1)   1.22616153 +1  -1.06919971 +1   0.46559618 +1
  P(HETATM   36  P3  NUC Z   8)   3.57937798 +1  -1.72591968 +1  -2.28253089 +1
  P(HETATM   37  P2  NUC Z   6)  -1.88097960 +1  -2.63373147 +1  -6.04051235 +1
  P(HETATM   38  P4  NUC Z   8)   4.05273912 +1  -3.41556161 +1  -1.64646529 +1
  P(HETATM   39  P2  NUC Z   5)  -3.25322966 +1  -5.43639346 +1  -1.96365943 +1
  P(HETATM   40  P4  NUC Z   7)   0.39452945 +1  -4.41395396 +1  -1.82159642 +1
  P(HETATM   41  P2  NUC Z   3)   3.22693756 +1  -6.79194082 +1  -3.92480460 +1
  P(HETATM   42  P5  NUC Z   7)   0.86930097 +1  -6.10307754 +1  -1.18352872 +1
  P(HETATM   43  P3  NUC Z   1)   2.17650823 +1  -4.44784527 +1   1.73788149 +1
  P(HETATM   44  P5  NUC Z   8)   4.52687208 +1  -5.10454170 +1  -1.00779022 +1
  P(HETATM   45  P3  NUC Z   6)  -0.92872409 +1  -6.01257686 +1  -4.76645729 +1
  P(HETATM   46  P6  NUC Z   8)   4.99722931 +1  -6.79673261 +1  -0.37121440 +1
  P(HETATM   47  P3  NUC Z   5)  -2.30407910 +1  -8.81612715 +1  -0.68812646 +1
  P(HETATM   48  P6  NUC Z   7)   1.33899706 +1  -7.79435343 +1  -0.54560266 +1
 Tv                               2.83948839 +1 -10.14204659 +1   3.82100412 +1
 Tv                               8.62054102 +1   3.64037690 +1   3.25529981 +1
 Tv                               2.49394560 +1   0.23289341 +1  -9.65616176 +1