SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Wed Feb 24 04:20:44 2021
                                                       No. of days remaining = 363

           Empirical Formula: C72  =    72 atoms

 MERS=(2,3,3)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Lonsdaleite (C)



     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =        287.84734 KCAL/MOL =    1204.35325 KJ/MOL
          H.o.F. per unit cell    =          3.99788 KCAL, for 72 unit cells, unit cell = C1
          TOTAL ENERGY            =      -8845.20095 EV
          ELECTRONIC ENERGY       =  -64701099.20883 EV
          CORE-CORE REPULSION     =   64692254.00788 EV

          VOLUME OF UNIT CELL     =         22.841 CUBIC ANGSTROMS

          DENSITY                 =          3.493 GRAMS/CC
                              A   =          4.155 ANGSTROMS
                              B   =          2.519 ANGSTROMS
                              C   =          2.519 ANGSTROMS
                            ALPHA =         60.012 DEGREES
                            BETA  =         89.974 DEGREES
                            GAMMA =         89.996 DEGREES


          VOLUME OF CLUSTER       =        411.13966 ANGSTROMS**3 =  247.594 CM**3/MOLE

          GRADIENT NORM           =          4.78182 = 0.56354 PER ATOM
          NO. OF FILLED LEVELS    =        144
          IONIZATION POTENTIAL    =          9.851580 EV
          HOMO LUMO ENERGIES (EV) =         -9.852 -0.108
          MOLECULAR WEIGHT        =        864.7920
           Pressure required to constrain translation vectors
           Tv(  73)  Pressure:   0.08 GPa
           Tv(  74)  Pressure:   0.01 GPa
           Tv(  75)  Pressure:   0.03 GPa
          SCF CALCULATIONS        =          5
          WALL-CLOCK TIME         =  1 MINUTE AND  3.007 SECONDS
          COMPUTATION TIME        =  1 MINUTE AND  2.591 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,3,3)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Lonsdaleite (C)

  C    -0.00636801 +1   0.04221154 +1  -0.00611488 +1
  C     1.54473774 +1   0.04228626 +1  -0.00606862 +1
  C     2.07068520 +1   1.49677739 +1  -0.00862699 +1
  C    -0.53318250 +1   1.49677453 +1  -0.00918107 +1
  C     4.14870646 +1   0.04218883 +1  -0.00575288 +1
  C     5.69971776 +1   0.04218893 +1  -0.00571080 +1
  C     6.22564986 +1   1.49677030 +1  -0.00833488 +1
  C     3.62176601 +1   1.49668778 +1  -0.00876810 +1
  C    -0.00647306 +1  -2.13699437 +1   1.25784674 +1
  C     1.54462199 +1  -2.13707283 +1   1.25789073 +1
  C     2.07058506 +1  -0.68256175 +1   1.25541331 +1
  C    -0.53330888 +1  -0.68257948 +1   1.25489031 +1
  C     4.14850588 +1  -2.13708511 +1   1.25836170 +1
  C     5.69962553 +1  -2.13722023 +1   1.25841783 +1
  C     6.22551898 +1  -0.68260932 +1   1.25594791 +1
  C     3.62173563 +1  -0.68269334 +1   1.25531940 +1
  C    -0.00662097 +1  -4.31627373 +1   2.52188905 +1
  C     1.54435722 +1  -4.31635187 +1   2.52199062 +1
  C     2.07032698 +1  -2.86180792 +1   2.51943804 +1
  C    -0.53349178 +1  -2.86179398 +1   2.51882027 +1
  C     4.14837704 +1  -4.31627470 +1   2.52235927 +1
  C     5.69948266 +1  -4.31641647 +1   2.52253626 +1
  C     6.22535569 +1  -2.86186172 +1   2.51987180 +1
  C     3.62151968 +1  -2.86185484 +1   2.51928670 +1
  C    -0.00540013 +1  -2.14166955 +1  -1.26203779 +1
  C     1.54559947 +1  -2.14169491 +1  -1.26202856 +1
  C     2.07187347 +1  -0.68713470 +1  -1.26461851 +1
  C    -0.53203778 +1  -0.68725683 +1  -1.26503046 +1
  C     4.14964647 +1  -2.14184605 +1  -1.26152677 +1
  C     5.70065203 +1  -2.14182441 +1  -1.26149032 +1
  C     6.22684182 +1  -0.68731197 +1  -1.26415779 +1
  C     3.62296309 +1  -0.68716212 +1  -1.26470182 +1
  C    -0.00549825 +1  -4.32100224 +1   0.00196163 +1
  C     1.54545826 +1  -4.32114319 +1   0.00204427 +1
  C     2.07174055 +1  -2.86648781 +1  -0.00054558 +1
  C    -0.53210342 +1  -2.86645870 +1  -0.00102928 +1
  C     4.14954649 +1  -4.32114681 +1   0.00247517 +1
  C     5.70053766 +1  -4.32115905 +1   0.00253772 +1
  C     6.22670470 +1  -2.86664128 +1   0.00001545 +1
  C     3.62285136 +1  -2.86653046 +1  -0.00060817 +1
  C    -0.00566980 +1  -6.50031068 +1   1.26611183 +1
  C     1.54525543 +1  -6.50042344 +1   1.26613192 +1
  C     2.07157075 +1  -5.04578244 +1   1.26347159 +1
  C    -0.53239851 +1  -5.04580696 +1   1.26307073 +1
  C     4.14935586 +1  -6.50047603 +1   1.26660629 +1
  C     5.70034814 +1  -6.50048240 +1   1.26656402 +1
  C     6.22657606 +1  -5.04595054 +1   1.26399940 +1
  C     3.62261061 +1  -5.04581596 +1   1.26337881 +1
  C    -0.00430919 +1  -4.32558832 +1  -2.51766725 +1
  C     1.54665991 +1  -4.32566567 +1  -2.51760794 +1
  C     2.07271203 +1  -2.87114647 +1  -2.52039739 +1
  C    -0.53134908 +1  -2.87116607 +1  -2.52080060 +1
  C     4.15072823 +1  -4.32581179 +1  -2.51726020 +1
  C     5.70160145 +1  -4.32585608 +1  -2.51728060 +1
  C     6.22762564 +1  -2.87116564 +1  -2.51989832 +1
  C     3.62366778 +1  -2.87125871 +1  -2.52034135 +1
  C    -0.00449142 +1  -6.50495148 +1  -1.25364623 +1
  C     1.54642968 +1  -6.50507243 +1  -1.25372479 +1
  C     2.07258436 +1  -5.05036487 +1  -1.25630352 +1
  C    -0.53138437 +1  -5.05048962 +1  -1.25670722 +1
  C     4.15050512 +1  -6.50499190 +1  -1.25305999 +1
  C     5.70146322 +1  -6.50527303 +1  -1.25307884 +1
  C     6.22756569 +1  -5.05057247 +1  -1.25573874 +1
  C     3.62368590 +1  -5.05070441 +1  -1.25626951 +1
  C    -0.00468024 +1  -8.68421140 +1   0.01039635 +1
  C     1.54619666 +1  -8.68443682 +1   0.01043485 +1
  C     2.07240110 +1  -7.22971906 +1   0.00783194 +1
  C    -0.53165411 +1  -7.22978663 +1   0.00734576 +1
  C     4.15034723 +1  -8.68422128 +1   0.01080563 +1
  C     5.70129363 +1  -8.68438791 +1   0.01097307 +1
  C     6.22727995 +1  -7.22984063 +1   0.00827423 +1
  C     3.62336563 +1  -7.22992785 +1   0.00773978 +1
 Tv     8.30990490 +1  -0.00056432 +1   0.00100117 +1
 Tv    -0.00032076 +1  -6.53803860 +1   3.79215990 +1
 Tv     0.00342867 +1  -6.55187082 +1  -3.76720202 +1