SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Fri Mar  6 23:29:53 2020
                                                       No. of days remaining = 315

           Empirical Formula: Cl48  =    48 atoms

 MERS=(1,3,2) GNORM=4 Z=4
 Chlorine (Cl2) (ICSD 24653)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -196.58779 KCAL/MOL =    -822.52330 KJ/MOL
          H.o.F. per unit cell    =         -8.19116 KCAL, for  24 unit cells
          TOTAL ENERGY            =     -12796.56616 EV
          ELECTRONIC ENERGY       =  -33795540.97454 EV
          CORE-CORE REPULSION     =   33782744.40837 EV

          VOLUME OF UNIT CELL     =        178.883 CUBIC ANGSTROMS

          DENSITY                 =          2.633 GRAMS/CC
                              A   =          9.351 ANGSTROMS
                              B   =          3.425 ANGSTROMS
                              C   =          5.800 ANGSTROMS
                            ALPHA =         90.724 DEGREES
                            BETA  =        105.563 DEGREES
                            GAMMA =         90.478 DEGREES


          VOLUME OF CLUSTER       =       1073.29672 ANGSTROMS**3 =  646.354 CM**3/MOLE

          GRADIENT NORM           =          3.24327 = 0.46813 PER ATOM
          NO. OF FILLED LEVELS    =        168
          IONIZATION POTENTIAL    =         10.960642 EV
          HOMO LUMO ENERGIES (EV) =        -10.961 -2.483
          MOLECULAR WEIGHT        =       1701.7440
           Pressure required to constrain translation vectors
           Tv(  49)  Pressure:   0.05 GPa
           Tv(  50)  Pressure:  -0.01 GPa
           Tv(  51)  Pressure:   0.08 GPa
          SCF CALCULATIONS        =         64
          WALL-CLOCK TIME         = 45 MINUTES AND 13.828 SECONDS
          COMPUTATION TIME        =  1 HOUR 14 MINUTES AND 17.736 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,3,2) GNORM=4 Z=4
 Chlorine (Cl2) (ICSD 24653)

 Cl     0.43104019 +1  -0.51907330 +1  -0.01969981 +1
 Cl    -1.52097033 +1  -0.40868756 +1   0.28929435 +1
 Cl    -5.08294489 +1  -3.03021949 +1   2.13042057 +1
 Cl    -3.72643970 +1  -2.66485716 +1   0.73505781 +1
 Cl    -0.16359908 +1  -2.73680606 +1  -2.47940777 +1
 Cl    -2.11830039 +1  -2.62136731 +1  -2.18943224 +1
 Cl    -6.04564255 +1   0.22419741 +1   1.74711495 +1
 Cl    -4.69485720 +1   0.58327345 +1   0.34572975 +1
 Cl     1.97016991 +1  -1.60837448 +1   2.83539546 +1
 Cl     0.01947703 +1  -1.47135056 +1   3.14206075 +1
 Cl    -3.53272878 +1  -4.09479990 +1   5.00379039 +1
 Cl    -2.18993931 +1  -3.70914121 +1   3.60046266 +1
 Cl     1.40460464 +1  -3.81367795 +1   0.36465168 +1
 Cl    -0.54541281 +1  -3.69052354 +1   0.68214290 +1
 Cl    -4.52288277 +1  -0.82106632 +1   4.61067183 +1
 Cl    -3.15002487 +1  -0.45497708 +1   3.23326442 +1
 Cl     3.52481036 +1  -2.64995525 +1   5.70989169 +1
 Cl     1.57048844 +1  -2.54067477 +1   6.00492814 +1
 Cl    -1.97832188 +1  -5.15041031 +1   7.85144294 +1
 Cl    -0.63447680 +1  -4.75930456 +1   6.45106617 +1
 Cl     2.95754925 +1  -4.87033598 +1   3.25335211 +1
 Cl     0.99835837 +1  -4.76506963 +1   3.52307592 +1
 Cl    -2.97893921 +1  -1.87989743 +1   7.48013645 +1
 Cl    -1.62191271 +1  -1.51062630 +1   6.08718242 +1
 Cl     0.32803053 +1   4.91121589 +1   1.97591948 +1
 Cl    -1.62796479 +1   4.99264531 +1   2.27899908 +1
 Cl    -5.38136235 +1   2.42996369 +1   4.19001460 +1
 Cl    -4.01475555 +1   2.79952342 +1   2.80515633 +1
 Cl    -0.48258224 +1   2.73418745 +1  -0.43229117 +1
 Cl    -2.43774973 +1   2.81379605 +1  -0.12701785 +1
 Cl    -6.12983118 +1   5.65046090 +1   3.73117256 +1
 Cl    -4.78762915 +1   6.04655045 +1   2.32989224 +1
 Cl     1.86415832 +1   3.83016870 +1   4.85297943 +1
 Cl    -0.09445130 +1   3.92262737 +1   5.13796464 +1
 Cl    -3.82853037 +1   1.36818576 +1   7.05323598 +1
 Cl    -2.47059604 +1   1.75810066 +1   5.66539444 +1
 Cl     1.11566650 +1   1.67171450 +1   2.41013890 +1
 Cl    -0.83542028 +1   1.76275364 +1   2.73430531 +1
 Cl    -4.62852767 +1   4.59749164 +1   6.62006318 +1
 Cl    -3.27105465 +1   4.98567995 +1   5.23036001 +1
 Cl     3.41810527 +1   2.78194248 +1   7.72454714 +1
 Cl     1.45777854 +1   2.86425304 +1   7.99583153 +1
 Cl    -2.27006623 +1   0.31163423 +1   9.91858852 +1
 Cl    -0.93260797 +1   0.69823117 +1   8.50988762 +1
 Cl     2.66980007 +1   0.60688737 +1   5.28472008 +1
 Cl     0.71183469 +1   0.69163311 +1   5.57129856 +1
 Cl    -3.08796843 +1   3.51813432 +1   9.48845280 +1
 Cl    -1.74339894 +1   3.92664625 +1   8.09231050 +1
 Tv     8.07300016 +1  -0.66244333 +1  -4.67139418 +1
 Tv     4.62031594 +1  -3.18010365 +1   8.60727440 +1
 Tv    -0.37465952 +1  10.86665087 +1   4.04092472 +1