SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 00:40:07 2020
                                                       No. of days remaining = 315

           Empirical Formula: Co64  =    64 atoms

 MERS=(2,4,4) GNORM=4
 Cobalt (Co) (ICSD 76942) hcp
 H=0 hr=element


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -1314.78022 KCAL/MOL =   -5501.04045 KJ/MOL
          H.o.F. per unit cell    =        -20.54344 KCAL, for  64 unit cells
          TOTAL ENERGY            =     -25836.75420 EV
          ELECTRONIC ENERGY       = -148286102.27743 EV
          CORE-CORE REPULSION     =  148260265.52323 EV

          VOLUME OF UNIT CELL     =         22.787 CUBIC ANGSTROMS

          DENSITY                 =          8.589 GRAMS/CC
                              A   =          4.114 ANGSTROMS
                              B   =          2.740 ANGSTROMS
                              C   =          2.745 ANGSTROMS
                            ALPHA =        132.568 DEGREES
                            BETA  =         89.999 DEGREES
                            GAMMA =         90.069 DEGREES


          VOLUME OF CLUSTER       =        729.17198 ANGSTROMS**3 =  439.117 CM**3/MOLE

          GRADIENT NORM           =         10.45245 = 1.30656 PER ATOM
          NO. OF FILLED LEVELS    =        288
          IONIZATION POTENTIAL    =          7.115278 EV
          HOMO LUMO ENERGIES (EV) =         -7.115 -2.272
          MOLECULAR WEIGHT        =       3771.7248
           Pressure required to constrain translation vectors
           Tv(  65)  Pressure:   0.25 GPa
           Tv(  66)  Pressure:   0.35 GPa
           Tv(  67)  Pressure:   0.22 GPa
          SCF CALCULATIONS        =         27
          WALL-CLOCK TIME         =  1 HOUR  7 MINUTES AND 33.266 SECONDS
          COMPUTATION TIME        =  3 HOURS  9 MINUTES AND 50.058 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,4,4) GNORM=4
 Cobalt (Co) (ICSD 76942) hcp
 H=0 hr=element
 Co    -0.23244662 +1   0.40235252 +1  -0.32765176 +1
 Co    -1.80555122 +1  -0.88578426 +1   0.76649509 +1
 Co     3.14695735 +1   2.74745582 +1  -0.39956246 +1
 Co     1.50061080 +1   1.51772710 +1   0.72075304 +1
 Co    -1.69915895 +1   2.47481091 +1  -1.52746036 +1
 Co    -3.36150237 +1   1.24438612 +1  -0.36861557 +1
 Co     1.67516912 +1   4.83735114 +1  -1.55869114 +1
 Co    -0.00088979 +1   3.68000829 +1  -0.41661602 +1
 Co    -3.04212339 +1   4.36834109 +1  -2.61567823 +1
 Co    -4.81431856 +1   3.33837330 +1  -1.51816596 +1
 Co     0.33523361 +1   6.69864091 +1  -2.65702942 +1
 Co    -1.43669596 +1   5.65656439 +1  -1.55109283 +1
 Co    -4.47641846 +1   6.35042739 +1  -3.78663503 +1
 Co    -6.19975639 +1   5.23831745 +1  -2.63412731 +1
 Co    -1.12715158 +1   8.74868746 +1  -3.79962020 +1
 Co    -2.79705953 +1   7.57831166 +1  -2.66501245 +1
 Co     1.21342300 +1  -1.64749296 +1  -1.46389134 +1
 Co    -0.42388503 +1  -2.87706619 +1  -0.31501351 +1
 Co     4.63822676 +1   0.62395784 +1  -1.46965056 +1
 Co     2.89769851 +1  -0.46032339 +1  -0.33393483 +1
 Co    -0.15291232 +1   0.26591447 +1  -2.56444235 +1
 Co    -1.91387539 +1  -0.78602664 +1  -1.45670499 +1
 Co     3.19727263 +1   2.64381930 +1  -2.50849432 +1
 Co     1.44201237 +1   1.53945839 +1  -1.47425059 +1
 Co    -1.57299291 +1   2.26384036 +1  -3.72266616 +1
 Co    -3.30651872 +1   1.14206263 +1  -2.58374676 +1
 Co     1.79365872 +1   4.62582459 +1  -3.78557378 +1
 Co     0.10284466 +1   3.48556290 +1  -2.60903075 +1
 Co    -3.10380438 +1   4.41060275 +1  -4.82430046 +1
 Co    -4.70143804 +1   3.12215084 +1  -3.71833397 +1
 Co     0.25958104 +1   6.76848855 +1  -4.86076832 +1
 Co    -1.36923689 +1   5.52153476 +1  -3.75870760 +1
 Co     2.76545640 +1  -3.83763535 +1  -2.49868709 +1
 Co     1.00347034 +1  -4.89119540 +1  -1.39159215 +1
 Co     6.11423932 +1  -1.45988377 +1  -2.55676092 +1
 Co     4.38705484 +1  -2.56274228 +1  -1.42721432 +1
 Co     1.31966532 +1  -1.83674482 +1  -3.65969945 +1
 Co    -0.40137691 +1  -2.95963154 +1  -2.51157239 +1
 Co     4.63063885 +1   0.59834998 +1  -3.69099897 +1
 Co     2.98545707 +1  -0.61720703 +1  -2.54502528 +1
 Co    -0.20368894 +1   0.32616185 +1  -4.74791625 +1
 Co    -1.82049925 +1  -0.97452170 +1  -3.65246475 +1
 Co     3.14294328 +1   2.69509894 +1  -4.80804276 +1
 Co     1.53975701 +1   1.46192166 +1  -3.67759878 +1
 Co    -1.68400883 +1   2.37116112 +1  -5.94177292 +1
 Co    -3.31652909 +1   1.14392455 +1  -4.79964252 +1
 Co     1.71624208 +1   4.66974949 +1  -5.95925130 +1
 Co     0.00687202 +1   3.55529033 +1  -4.82201671 +1
 Co     4.20776045 +1  -5.92836317 +1  -3.62871491 +1
 Co     2.50368589 +1  -7.05268157 +1  -2.46628495 +1
 Co     7.46574349 +1  -3.42502276 +1  -3.60717276 +1
 Co     5.88835967 +1  -4.73284231 +1  -2.49891307 +1
 Co     2.67339242 +1  -3.75537528 +1  -4.70552625 +1
 Co     1.07732395 +1  -5.03520719 +1  -3.60442744 +1
 Co     6.00986559 +1  -1.36594078 +1  -4.76773230 +1
 Co     4.39776782 +1  -2.63422329 +1  -3.62968101 +1
 Co     1.21270415 +1  -1.73206430 +1  -5.88105439 +1
 Co    -0.45302297 +1  -2.91651464 +1  -4.71682110 +1
 Co     4.59070260 +1   0.61731231 +1  -5.87211401 +1
 Co     2.88047599 +1  -0.50986266 +1  -4.75387619 +1
 Co    -0.14179368 +1   0.17223593 +1  -6.92138271 +1
 Co    -1.91556137 +1  -0.87948939 +1  -5.86231251 +1
 Co     3.19178039 +1   2.55699703 +1  -7.10483057 +1
 Co     1.50150503 +1   1.47732495 +1  -5.89425767 +1
 Tv     6.72138327 +1   4.74337938 +1  -0.09070312 +1
 Tv    -5.80708550 +1   8.11919382 +1  -4.52947901 +1
 Tv     5.78738125 +1  -8.28250404 +1  -4.29353192 +1