SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.044M)
                                                       Fri Feb 21 03:44:17 2020
                                                       No. of days remaining = 357

           Empirical Formula: C44 H52 N8 O2  =   106 atoms

 MERS=(1,1,1) PL GNORM=1
 4-(2,6-Dimethyl-4-N,N-diethylaminophenylimino)-3-methyl-1-phenyl-2-pyrazolin-5-oe (MEPMPZ10)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =         18.96949 KCAL/MOL =      79.36835 KJ/MOL
          H.o.F. per unit cell    =          9.48475 KCAL, for   2 unit cells
          TOTAL ENERGY            =      -8184.80842 EV
          ELECTRONIC ENERGY       =  -33726044.53076 EV
          CORE-CORE REPULSION     =   33717859.72234 EV

          VOLUME OF UNIT CELL     =        933.317 CUBIC ANGSTROMS

          DENSITY                 =          1.290 GRAMS/CC
                              A   =         12.521 ANGSTROMS
                              B   =          8.848 ANGSTROMS
                              C   =          8.871 ANGSTROMS
                            ALPHA =         75.988 DEGREES
                            BETA  =         87.890 DEGREES
                            GAMMA =        100.747 DEGREES


          GRADIENT NORM           =          0.94616 = 0.09190 PER ATOM
          NO. OF FILLED LEVELS    =        140
          IONIZATION POTENTIAL    =          8.608877 EV
          HOMO LUMO ENERGIES (EV) =         -8.609 -1.905
          MOLECULAR WEIGHT        =        724.9472
           Pressure required to constrain translation vectors
           Tv( 107)  Pressure:  -0.01 GPa
           Tv( 108)  Pressure:   0.01 GPa
           Tv( 109)  Pressure:  -0.00 GPa
          SCF CALCULATIONS        =        212
          WALL-CLOCK TIME         = 31 MINUTES AND 58.951 SECONDS
          COMPUTATION TIME        = 53 MINUTES AND 25.228 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL GNORM=1
 4-(2,6-Dimethyl-4-N,N-diethylaminophenylimino)-3-methyl-1-phenyl-2-pyrazolin-5-oe (MEPMPZ10)

  O     0.04793405 +1  -0.33351110 +1  -0.19320535 +1
  C    -1.73320539 +1  -2.57409542 +1   0.11705521 +1
  C     1.01355724 +1   2.73325807 +1   0.09803277 +1
  C     1.84945968 +1   2.02052982 +1  -0.79319579 +1
  C     3.21117012 +1   1.94013388 +1  -0.55271928 +1
  C     3.79235162 +1   2.54524444 +1   0.58883692 +1
  C     2.97501797 +1   3.40637142 +1   1.36700403 +1
  C     1.62007566 +1   3.51793970 +1   1.11612426 +1
  C     5.57082982 +1  -0.06572472 +1   0.59193374 +1
  C     5.92071080 +1   1.36371290 +1   0.17075081 +1
  C     5.65218865 +1   2.77292623 +1   2.19834310 +1
  C    -2.65942678 +1   1.94459271 +1  -0.18407458 +1
  C     6.26190828 +1   4.17280781 +1   2.09988420 +1
  C     1.33338737 +1   1.40196769 +1  -2.04392421 +1
  C     0.79284593 +1   4.42794939 +1   1.95682592 +1
  C    -1.16853231 +1   1.81925500 +1  -0.13485699 +1
  C    -0.96017256 +1   0.32042109 +1  -0.20271105 +1
  C    -2.68223251 +1  -1.57734379 +1  -0.15141750 +1
  C    -4.03625252 +1  -1.91563189 +1  -0.30881728 +1
  C    -4.42947794 +1  -3.24256825 +1  -0.18776923 +1
  C    -3.49048740 +1  -4.23854325 +1   0.07759251 +1
  C    -2.14724053 +1  -3.89924883 +1   0.22256906 +1
  H    -3.25330583 +1   3.76817537 +1  -1.10985070 +1
  H     5.77137015 +1  -0.23247523 +1   1.65992358 +1
  H     4.50624129 +1  -0.28396189 +1   0.44102175 +1
  H     5.78488603 +1   1.50211265 +1  -0.92931387 +1
  H     6.99985921 +1   1.57356894 +1   0.36923463 +1
  H     4.85954114 +1   2.74323848 +1   2.98102258 +1
  H     6.41945204 +1   2.03702247 +1   2.53702933 +1
  H     7.14324925 +1   4.17942081 +1   1.44873999 +1
  H     5.53558804 +1   4.89657522 +1   1.70442155 +1
  H     6.57039173 +1   4.52290091 +1   3.09412042 +1
  H     3.83541293 +1   1.39446067 +1  -1.25572951 +1
  H    -4.47784296 +1   3.08210344 +1  -0.00434412 +1
  H     3.41827612 +1   3.99800570 +1   2.16562014 +1
  H     0.01974797 +1   4.93892221 +1   1.35412022 +1
  H     1.39433182 +1   5.22012363 +1   2.42718086 +1
  H     0.26568416 +1   3.87507951 +1   2.74743470 +1
  H     2.00183732 +1   1.60597827 +1  -2.89871959 +1
  H     0.33757273 +1   1.77268475 +1  -2.32899302 +1
  H     1.26741667 +1   0.30547435 +1  -1.94408604 +1
  H    -3.01398329 +1   3.87395557 +1   0.64694254 +1
  H    -4.76827721 +1  -1.13778855 +1  -0.52912814 +1
  H    -5.48206832 +1  -3.50270942 +1  -0.30359208 +1
  H    -3.80367922 +1  -5.27712710 +1   0.16673140 +1
  H    -1.40421288 +1  -4.67722165 +1   0.40784636 +1
  H    -0.67825098 +1  -2.33078674 +1   0.24984487 +1
  H     6.14985159 +1  -0.80477057 +1   0.02850775 +1
  N    -2.26694977 +1  -0.23110407 +1  -0.31030764 +1
  N    -3.23829300 +1   0.76807240 +1  -0.26474448 +1
  N    -0.37391377 +1   2.80500861 +1   0.02454371 +1
  N     5.11748204 +1   2.36574058 +1   0.88758179 +1
  C    -3.39528259 +1   3.21941901 +1  -0.15965262 +1
  C    -2.57524726 +1  -4.74524355 +1   3.54401866 +1
  C    -4.18326183 +1   1.05589969 +1   3.18446403 +1
  C    -6.98228111 +1  -4.22979620 +1   3.25344183 +1
  C    -7.81671069 +1  -3.50307597 +1   4.13371909 +1
  C    -9.17586066 +1  -3.40928037 +1   3.88271140 +1
  C    -9.75653027 +1  -4.01895727 +1   2.74338619 +1
  C    -8.94012919 +1  -4.88616454 +1   1.97112977 +1
  C    -7.58697971 +1  -5.00746158 +1   2.22988376 +1
  C   -11.52533102 +1  -1.40158271 +1   2.70935894 +1
  C   -11.88093242 +1  -2.82419774 +1   3.14592039 +1
  C   -11.61747517 +1  -4.25895700 +1   1.13596121 +1
  C    -3.30549766 +1  -3.46781642 +1   3.55359509 +1
  C   -12.19959851 +1  -5.67077718 +1   1.23983739 +1
  C    -7.30084437 +1  -2.88005500 +1   5.38260774 +1
  C    -6.76113148 +1  -5.92241565 +1   1.39284601 +1
  C    -4.79489079 +1  -3.33409026 +1   3.48769095 +1
  C    -4.99325595 +1  -1.83122695 +1   3.52509085 +1
  C    -3.25443584 +1   0.05387671 +1   3.49833285 +1
  C    -1.90552302 +1   0.38206205 +1   3.71293049 +1
  C    -1.49733511 +1   1.70550539 +1   3.60371243 +1
  C    -2.41733122 +1   2.70751819 +1   3.29717549 +1
  C    -3.75558396 +1   2.37812951 +1   3.09626927 +1
  H    -2.75203174 +1  -5.30151687 +1   4.48390920 +1
  H   -11.72402376 +1  -1.24716984 +1   1.63930413 +1
  H   -10.46055622 +1  -1.18445364 +1   2.85927409 +1
  H   -11.74643395 +1  -2.95015208 +1   4.24751975 +1
  H   -12.96080512 +1  -3.03061936 +1   2.94762323 +1
  H   -10.83072087 +1  -4.21365325 +1   0.34839782 +1
  H   -12.40155899 +1  -3.53932800 +1   0.80077980 +1
  H   -13.08744770 +1  -5.68980936 +1   1.88152539 +1
  H   -11.46560301 +1  -6.37784860 +1   1.65004253 +1
  H   -12.48978645 +1  -6.03590482 +1   0.24561620 +1
  H    -9.79880942 +1  -2.84993454 +1   4.57598975 +1
  H    -1.48729923 +1  -4.61111299 +1   3.42778969 +1
  H    -9.38209922 +1  -5.47549126 +1   1.17021351 +1
  H    -5.99457239 +1  -6.43865898 +1   1.99958869 +1
  H    -7.36495018 +1  -6.71035005 +1   0.91883905 +1
  H    -6.22621879 +1  -5.37519647 +1   0.60407542 +1
  H    -7.98843832 +1  -3.04924821 +1   6.22953415 +1
  H    -6.32133545 +1  -3.27678986 +1   5.68910596 +1
  H    -7.19963713 +1  -1.78810594 +1   5.26581894 +1
  H    -2.93110118 +1  -5.39073304 +1   2.71894475 +1
  H    -1.19049678 +1  -0.40115714 +1   3.96770007 +1
  H    -0.44883268 +1   1.95883566 +1   3.76255612 +1
  H    -2.09345126 +1   3.74361495 +1   3.21812163 +1
  H    -4.48396101 +1   3.16138287 +1   2.87854756 +1
  H    -5.23196566 +1   0.81784336 +1   3.00196857 +1
  H   -12.10226555 +1  -0.65321129 +1   3.26240660 +1
  N    -3.68485523 +1  -1.28861403 +1   3.64448022 +1
  N    -2.72018670 +1  -2.29417255 +1   3.62710609 +1
  N    -5.59536320 +1  -4.31674901 +1   3.34429938 +1
  N   -11.08193130 +1  -3.83879756 +1   2.44234500 +1
  O    -5.99581322 +1  -1.17016966 +1   3.48616034 +1
 Tv     8.48142328 +1   7.40024231 +1   5.48415343 +1
 Tv     5.24461207 +1  -5.16067994 +1  -4.91426672 +1
 Tv     1.23136357 +1   4.66014997 +1  -7.44691374 +1