SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Wed Feb 26 00:51:55 2020
                                                       No. of days remaining = 364

           Empirical Formula: C24 H60 N8 O8 Cl4  =   104 atoms

 opt MERS=(1,1,1) PL gnorm=4
 N-Methylacetamide hemihydrochloride -NH2-CO- (BOZGAY)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -638.83486 KCAL/MOL =   -2672.88505 KJ/MOL
          H.o.F. per unit cell    =       -159.70871 KCAL, for   4 unit cells
          TOTAL ENERGY            =      -8685.04849 EV
          ELECTRONIC ENERGY       =  -26203148.79617 EV
          CORE-CORE REPULSION     =   26194463.74769 EV

          VOLUME OF UNIT CELL     =        876.785 CUBIC ANGSTROMS

          DENSITY                 =          1.384 GRAMS/CC
                              A   =         11.056 ANGSTROMS
                              B   =         10.498 ANGSTROMS
                              C   =          8.065 ANGSTROMS
                            ALPHA =         88.878 DEGREES
                            BETA  =         70.144 DEGREES
                            GAMMA =         84.832 DEGREES


          GRADIENT NORM           =         40.66241 = 3.98728 PER ATOM
          NO. OF FILLED LEVELS    =        136
          IONIZATION POTENTIAL    =          9.779271 EV
          HOMO LUMO ENERGIES (EV) =         -9.779 -1.599
          MOLECULAR WEIGHT        =        730.5988
           Pressure required to constrain translation vectors
           Tv( 105)  Pressure:  -0.30 GPa
           Tv( 106)  Pressure:   0.04 GPa
           Tv( 107)  Pressure:   0.21 GPa
          SCF CALCULATIONS        =         40
          WALL-CLOCK TIME         =  7 MINUTES AND 28.777 SECONDS
          COMPUTATION TIME        = 10 MINUTES AND 23.846 SECONDS


          FINAL GEOMETRY OBTAINED
 opt MERS=(1,1,1) PL gnorm=4
 N-Methylacetamide hemihydrochloride -NH2-CO- (BOZGAY)

 Cl     0.15625888 +1   0.44454027 +1  -0.31694255 +1
 Cl     8.09752834 +1  -0.33990179 +1  -0.19223138 +1
 Cl     3.37247027 +1   4.38319067 +1   0.08384609 +1
  H    -1.32743994 +1  -5.29638668 +1  -2.32572442 +1
  C    -1.58470949 +1  -5.57824098 +1  -1.29134692 +1
  N    -0.66004831 +1  -4.96526501 +1  -0.33822306 +1
  C     0.27684560 +1  -4.06000976 +1  -0.74434304 +1
  O     0.50127537 +1  -3.79118118 +1  -1.91777032 +1
  C     1.10690563 +1  -3.43773811 +1   0.34651826 +1
  H    -0.86889676 +1  -5.09790230 +1   0.64820395 +1
  H    -1.53215668 +1  -6.68434948 +1  -1.22365787 +1
  H    -2.61948826 +1  -5.24032509 +1  -1.08448414 +1
  H     0.93506546 +1  -2.35358780 +1   0.39976983 +1
  H     2.16727576 +1  -3.61602527 +1   0.09966981 +1
  H     0.92004967 +1  -3.85709165 +1   1.34230816 +1
  C    -0.14812337 +1  -2.22218654 +1   4.21214138 +1
  N     0.75990762 +1  -1.69767539 +1   5.22887571 +1
  C     1.69296408 +1  -0.75689957 +1   4.86153101 +1
  O     1.86709313 +1  -0.47487487 +1   3.68244197 +1
  C     2.47122080 +1  -0.16147593 +1   5.99095907 +1
  H     0.49240915 +1  -1.84302906 +1   6.19986530 +1
  H    -0.11821353 +1  -3.32551731 +1   4.22664780 +1
  H     0.15769100 +1  -1.91653170 +1   3.19310927 +1
  H    -1.17633566 +1  -1.86071842 +1   4.38301275 +1
  H     2.22897944 +1   0.89930358 +1   6.13529257 +1
  H     3.54977503 +1  -0.25805613 +1   5.78441790 +1
  H     2.28463889 +1  -0.66242955 +1   6.95330210 +1
  C     4.55908940 +1  -1.44194592 +1  -3.68641205 +1
  N     3.22747458 +1  -0.76538326 +1  -3.84798736 +1
  C     2.10900855 +1  -1.50217905 +1  -3.07547106 +1
  O     2.53328333 +1  -2.34779619 +1  -2.34873261 +1
  C     0.73725166 +1  -1.06024819 +1  -3.30344951 +1
  H     2.99220058 +1  -0.66369074 +1  -4.87320348 +1
  H     4.86925358 +1  -2.01151088 +1  -4.59015481 +1
  H     5.33714062 +1  -0.67127349 +1  -3.48782255 +1
  H     0.41129514 +1  -0.25834159 +1  -2.59553068 +1
  H     0.00593682 +1  -1.88795986 +1  -3.07892655 +1
  H     0.51263782 +1  -0.66627580 +1  -4.30559163 +1
  H     4.58042411 +1  -2.14666808 +1  -2.83984202 +1
  C     6.05976327 +1   1.73194543 +1   1.82241139 +1
  N     4.77302892 +1   2.49320933 +1   1.66557805 +1
  C     3.64973660 +1   1.86181862 +1   2.50022725 +1
  O     4.05413554 +1   1.14205880 +1   3.36456098 +1
  C     2.26249694 +1   2.18769192 +1   2.19029664 +1
  H     4.51900405 +1   2.57855731 +1   0.64775520 +1
  H     6.38005413 +1   1.26785636 +1   0.86684186 +1
  H     5.98909940 +1   0.91307941 +1   2.55741683 +1
  H     6.86964726 +1   2.40975009 +1   2.16088525 +1
  H     1.80235807 +1   2.80503692 +1   3.00250092 +1
  H     1.61720553 +1   1.27130522 +1   2.21111727 +1
  H     2.06570790 +1   2.73188088 +1   1.25348701 +1
 Cl     4.83928355 +1  -4.37867570 +1  -0.46363758 +1
  C     1.76253904 +1  -6.97335147 +1  -2.38662951 +1
  N     2.19753852 +1  -6.80571838 +1  -1.00112555 +1
  C     1.52008627 +1  -7.41883033 +1   0.01453815 +1
  O     0.57876344 +1  -8.17941177 +1  -0.22354368 +1
  C     2.03798802 +1  -7.16662926 +1   1.39412918 +1
  H     2.91063513 +1  -6.09667983 +1  -0.83428475 +1
  H     1.42474229 +1  -6.00949670 +1  -2.81328144 +1
  H     0.92346839 +1  -7.69170788 +1  -2.45587144 +1
  H     2.59925488 +1  -7.37259392 +1  -2.98757585 +1
  H     2.18947425 +1  -8.14528836 +1   1.89438033 +1
  H     1.34389469 +1  -6.59170992 +1   2.02054025 +1
  H     3.00193126 +1  -6.63857397 +1   1.40895453 +1
  C    -2.79142688 +1  -2.17675732 +1  -2.25815358 +1
  N    -2.43440124 +1  -1.94348400 +1  -0.85878748 +1
  C    -3.10015702 +1  -2.59361396 +1   0.13529119 +1
  O    -3.98950622 +1  -3.40777505 +1  -0.12785597 +1
  H    -1.76652410 +1  -1.19888007 +1  -0.67424747 +1
  H    -2.89351214 +1  -1.21827506 +1  -2.79651933 +1
  H    -3.75835547 +1  -2.71255857 +1  -2.33717452 +1
  H    -2.01177250 +1  -2.78890192 +1  -2.75691391 +1
  H    -3.44454514 +1  -1.86055398 +1   2.11955299 +1
  H    -1.76742343 +1  -1.64058069 +1   1.58679741 +1
  C    -2.63861201 +1  -2.31226212 +1   1.53260767 +1
  H    -2.35625791 +1  -3.26903238 +1   2.02113583 +1
  C     8.53165334 +1  -6.21029467 +1   0.18351180 +1
  N     7.52768297 +1  -5.22239040 +1  -0.35353646 +1
  C     8.24459727 +1  -4.08421884 +1  -1.11050028 +1
  O     9.41856807 +1  -4.06745506 +1  -0.94419065 +1
  C     7.42923694 +1  -3.16050003 +1  -1.89707238 +1
  H     6.90744257 +1  -4.83604982 +1   0.42244324 +1
  H     8.29233703 +1  -6.52866732 +1   1.21560665 +1
  H     9.56762456 +1  -5.81302747 +1   0.19854065 +1
  H     8.55812070 +1  -7.10531787 +1  -0.47656520 +1
  H     7.99300667 +1  -2.81298605 +1  -2.80911186 +1
  H     7.26059350 +1  -2.19856580 +1  -1.34560502 +1
  H     6.43048081 +1  -3.50923512 +1  -2.20256637 +1
  H     2.67976627 +1   2.79140379 +1  -1.39822858 +1
  H     1.80767273 +1   1.45441678 +1  -2.14797293 +1
  C     2.82303609 +1   1.77641559 +1  -1.87002418 +1
  H     3.40444380 +1   2.04893254 +1  -2.80205513 +1
  C     3.80058380 +1  -1.27646474 +1   0.24561616 +1
  N     2.87480557 +1  -0.18961237 +1  -0.20702836 +1
  C     3.62026109 +1   0.91547472 +1  -1.00626364 +1
  O     4.78309410 +1   0.94899787 +1  -0.75320474 +1
  H     2.39319883 +1   0.24996380 +1   0.63240430 +1
  H     3.50363914 +1  -1.65115775 +1   1.24457443 +1
  H     4.85677792 +1  -0.95085301 +1   0.29958332 +1
  H     3.76869388 +1  -2.15441381 +1  -0.44617117 +1
  H     3.30968638 +1   0.24497438 +1  -3.54444289 +1
  H     4.93790416 +1   3.49778478 +1   1.96241685 +1
  H     6.84260668 +1  -5.72371416 +1  -0.98074995 +1
  H     2.07022157 +1  -0.61722987 +1  -0.75723067 +1
 Tv    -9.36357791 +1  -4.93255410 +1   3.19932466 +1
 Tv    -3.30284522 +1   8.00179355 +1   5.93805378 +1
 Tv    -5.90052187 +1   1.66121247 +1  -5.24127352 +1