SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Fri Mar  6 13:55:12 2020
                                                       No. of days remaining = 315

           Empirical Formula: As54  =    54 atoms

 MERS=(1,3,3) GNORM=4
 Arsenic (As) (ICSD 16516) hexagonal
 h=0 hr=element


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -1399.50127 KCAL/MOL =   -5855.51331 KJ/MOL
          H.o.F. per unit cell    =        -25.91669 KCAL, for  54 unit cells
          TOTAL ENERGY            =      -7002.42226 EV
          ELECTRONIC ENERGY       =  -17875236.05319 EV
          CORE-CORE REPULSION     =   17868233.63093 EV

          VOLUME OF UNIT CELL     =        138.814 CUBIC ANGSTROMS

          DENSITY                 =          5.377 GRAMS/CC
                              A   =         10.344 ANGSTROMS
                              B   =          3.939 ANGSTROMS
                              C   =          3.935 ANGSTROMS
                            ALPHA =        120.037 DEGREES
                            BETA  =         90.320 DEGREES
                            GAMMA =         89.641 DEGREES


          VOLUME OF CLUSTER       =       1249.32989 ANGSTROMS**3 =  752.364 CM**3/MOLE

          GRADIENT NORM           =          3.59335 = 0.48899 PER ATOM
          NO. OF FILLED LEVELS    =        135
          IONIZATION POTENTIAL    =          6.229218 EV
          HOMO LUMO ENERGIES (EV) =         -6.229 -1.911
          MOLECULAR WEIGHT        =       4045.7664
           Pressure required to constrain translation vectors
           Tv(  55)  Pressure:   0.01 GPa
           Tv(  56)  Pressure:   0.00 GPa
           Tv(  57)  Pressure:   0.03 GPa
          SCF CALCULATIONS        =          2
          WALL-CLOCK TIME         =  1 MINUTE AND 17.180 SECONDS
          COMPUTATION TIME        =  3 MINUTES AND 57.454 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,3,3) GNORM=4
 Arsenic (As) (ICSD 16516) hexagonal
 h=0 hr=element
 As    -0.07168592 +1  -0.66903324 +1   0.24284992 +1
 As    -4.71299454 +1  -0.16349706 +1  -0.63454748 +1
 As    -6.99799121 +1  -0.76253429 +1  -1.64976653 +1
 As    -1.26827265 +1  -1.79670836 +1  -1.69925074 +1
 As    -3.52484725 +1  -2.41377911 +1  -0.64951946 +1
 As     2.20913036 +1  -1.85178789 +1   0.21825302 +1
 As     0.00209335 +1  -0.66278801 +1   4.18003128 +1
 As    -4.64402034 +1  -0.16038478 +1   3.30465415 +1
 As    -6.93152831 +1  -0.76575242 +1   2.28907384 +1
 As    -1.20111533 +1  -1.80131745 +1   2.24644712 +1
 As    -3.45669769 +1  -2.41139342 +1   3.29032991 +1
 As     2.28046157 +1  -1.85257021 +1   4.16231299 +1
 As     0.06545534 +1  -0.65675001 +1   8.11931978 +1
 As    -4.57565559 +1  -0.15748754 +1   7.24220786 +1
 As    -6.85852479 +1  -0.75916777 +1   6.22675221 +1
 As    -1.13020155 +1  -1.79353490 +1   6.18212160 +1
 As    -3.38637929 +1  -2.40763647 +1   7.22847482 +1
 As     2.34805602 +1  -1.84735130 +1   8.09514057 +1
 As    -0.12987326 +1   2.73847769 +1  -1.72535566 +1
 As    -4.77486235 +1   3.24168838 +1  -2.60382662 +1
 As    -7.05765464 +1   2.64371565 +1  -3.61917194 +1
 As    -1.32401856 +1   1.60897225 +1  -3.66747303 +1
 As    -3.58080476 +1   0.99413188 +1  -2.62145773 +1
 As     2.15129911 +1   1.55367142 +1  -1.75009964 +1
 As    -0.05623276 +1   2.74210241 +1   2.21192735 +1
 As    -4.70267428 +1   3.24504114 +1   1.33437927 +1
 As    -6.98847781 +1   2.64049406 +1   0.31993626 +1
 As    -1.25753250 +1   1.60416923 +1   0.27690247 +1
 As    -3.51327897 +1   0.99505412 +1   1.31722042 +1
 As     2.22292006 +1   1.55329929 +1   2.19022680 +1
 As     0.00745165 +1   2.75075125 +1   6.15273788 +1
 As    -4.63510440 +1   3.24519284 +1   5.27222552 +1
 As    -6.91936315 +1   2.64593474 +1   4.25816113 +1
 As    -1.18596372 +1   1.61095944 +1   4.21445270 +1
 As    -3.44227843 +1   0.99743856 +1   5.25457942 +1
 As     2.28805543 +1   1.55776615 +1   6.12779913 +1
 As    -0.18728449 +1   6.14350562 +1  -3.69339946 +1
 As    -4.83235503 +1   6.64814687 +1  -4.57292304 +1
 As    -7.11568195 +1   6.04819253 +1  -5.58903079 +1
 As    -1.38411856 +1   5.01599726 +1  -5.63456018 +1
 As    -3.64208147 +1   4.39823674 +1  -4.59010517 +1
 As     2.09152288 +1   4.96036408 +1  -3.71898387 +1
 As    -0.11698258 +1   6.14833967 +1   0.24142224 +1
 As    -4.76002579 +1   6.64997930 +1  -0.63394209 +1
 As    -7.04578007 +1   6.04487298 +1  -1.64925146 +1
 As    -1.31852330 +1   5.01012895 +1  -1.69280647 +1
 As    -3.57314388 +1   4.39927530 +1  -0.65387687 +1
 As     2.16267276 +1   4.95899854 +1   0.22058211 +1
 As    -0.05181500 +1   6.15478398 +1   4.18179428 +1
 As    -4.69454935 +1   6.65123667 +1   3.30182700 +1
 As    -6.97776599 +1   6.05078868 +1   2.28771924 +1
 As    -1.24531637 +1   5.01536980 +1   2.24408610 +1
 As    -3.50218114 +1   4.40273008 +1   3.28512786 +1
 As     2.22950622 +1   4.96455006 +1   4.15789726 +1
 Tv    10.34290470 +1   0.04618518 +1  -0.10654437 +1
 Tv     0.19580063 +1   0.00581418 +1  11.81687406 +1
 Tv    -0.17252947 +1  10.21692196 +1  -5.91246682 +1