SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 01:38:58 2021
                                                       No. of days remaining = 364

           Empirical Formula: C28 H36 N20 O4  =    88 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 9-(2-Hydroxyethyl)adenine (FABFUJ)



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

          HEAT OF FORMATION       =       -106.69521 KCAL/MOL =    -446.41278 KJ/MOL
          H.o.F. per unit cell    =        -26.67380 KCAL, for 4 unit cells, unit cell = C7 H9 N5 O1
          TOTAL ENERGY            =      -8831.02980 EV
          ELECTRONIC ENERGY       =  -23491910.16501 EV
          CORE-CORE REPULSION     =   23483079.13521 EV

          VOLUME OF UNIT CELL     =        830.311 CUBIC ANGSTROMS

          DENSITY                 =          1.433 GRAMS/CC
                              A   =          7.595 ANGSTROMS
                              B   =          8.151 ANGSTROMS
                              C   =         13.558 ANGSTROMS
                            ALPHA =         89.357 DEGREES
                            BETA  =         93.589 DEGREES
                            GAMMA =         97.593 DEGREES


          GRADIENT NORM           =         12.39444 = 1.32125 PER ATOM
          NO. OF FILLED LEVELS    =        136
          IONIZATION POTENTIAL    =          9.479524 EV
          HOMO LUMO ENERGIES (EV) =         -9.480 -1.023
          MOLECULAR WEIGHT        =        716.7240
           Pressure required to constrain translation vectors
           Tv(  89)  Pressure:   0.11 GPa
           Tv(  90)  Pressure:   0.16 GPa
           Tv(  91)  Pressure:   0.39 GPa
          SCF CALCULATIONS        =         24
          WALL-CLOCK TIME         =  2 MINUTES AND 55.871 SECONDS
          COMPUTATION TIME        =  2 MINUTES AND 54.720 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 9-(2-Hydroxyethyl)adenine (FABFUJ)

  O    -0.01622030 +1   0.09178298 +1  -0.49446992 +1
  C    -4.03191397 +1  -4.11344068 +1  -2.50833197 +1
  N    -5.09335858 +1  -3.28089367 +1  -2.46907102 +1
  C    -4.78911741 +1  -1.98140876 +1  -2.74076770 +1
  C    -3.46231379 +1  -1.51323015 +1  -3.03707098 +1
  C    -2.43126172 +1  -2.49776073 +1  -3.12574076 +1
  N    -1.17145072 +1  -2.23786653 +1  -3.51593021 +1
  N    -3.49951344 +1  -0.13363110 +1  -3.21347434 +1
  C    -4.77282274 +1   0.23830869 +1  -3.05569741 +1
  N    -5.60378634 +1  -0.86226993 +1  -2.76542176 +1
  C    -7.05563839 +1  -0.83660778 +1  -2.67887282 +1
  C    -7.67293236 +1  -1.82188104 +1  -3.69576797 +1
  O    -9.06003230 +1  -1.61977399 +1  -3.75227477 +1
  H    -0.86791581 +1  -1.27713021 +1  -3.68926944 +1
  H    -0.44877565 +1  -2.95091743 +1  -3.47028556 +1
  H    -5.16315492 +1   1.24945903 +1  -3.13334441 +1
  H    -7.42524672 +1   0.20268698 +1  -2.86394694 +1
  H    -7.23089417 +1  -1.71638416 +1  -4.70304519 +1
  H    -9.28460610 +1  -0.74045142 +1  -4.14424854 +1
  N    -2.75937715 +1  -3.80125729 +1  -2.83558645 +1
  N     4.15467948 +1  -2.03142097 +1  -0.25970358 +1
  C     2.90372810 +1  -1.63632955 +1  -0.58273334 +1
  N     1.79594062 +1  -2.40377731 +1  -0.64986845 +1
  C     2.02301388 +1  -3.72454639 +1  -0.40384658 +1
  C     3.31485983 +1  -4.27771957 +1  -0.09979234 +1
  C     4.40844221 +1  -3.36195379 +1  -0.02113647 +1
  N     5.67084873 +1  -3.70810730 +1   0.28121177 +1
  N     3.18927817 +1  -5.65399575 +1   0.06645667 +1
  C     1.89606651 +1  -5.94340876 +1  -0.10670482 +1
  N     1.14138168 +1  -4.79174279 +1  -0.40390189 +1
  C    -0.30835657 +1  -4.71522528 +1  -0.49944526 +1
  C    -0.85112536 +1  -3.84580762 +1   0.65546006 +1
  O    -2.24501904 +1  -3.96568125 +1   0.72313929 +1
  H     5.91653658 +1  -4.66041652 +1   0.51947211 +1
  H     6.43385372 +1  -3.04042129 +1   0.19764652 +1
  H     1.43953019 +1  -6.92722554 +1  -0.04061737 +1
  H    -0.74758381 +1  -5.74213330 +1  -0.46498406 +1
  H    -0.39301157 +1  -4.11112598 +1   1.62528242 +1
  H    -2.53162021 +1  -4.86539557 +1   1.01246330 +1
  N     0.36868851 +1   0.20356292 +1  -4.14610619 +1
  C     1.64759148 +1  -0.21522953 +1  -4.30596952 +1
  N     2.76539811 +1   0.50128751 +1  -4.08826803 +1
  C     2.52440504 +1   1.78209459 +1  -3.69090606 +1
  C     1.21755788 +1   2.35446351 +1  -3.52000562 +1
  C     0.10538702 +1   1.48604251 +1  -3.73093037 +1
  N    -1.18506169 +1   1.85474352 +1  -3.60388679 +1
  N     1.35344386 +1   3.69351724 +1  -3.16521155 +1
  C     2.66580288 +1   3.93953262 +1  -3.10006356 +1
  N     3.42444596 +1   2.79236372 +1  -3.40910397 +1
  C     4.87118793 +1   2.66464293 +1  -3.44375331 +1
  C     5.40307916 +1   2.35335594 +1  -2.02513368 +1
  O     6.79473916 +1   2.17025042 +1  -2.11980023 +1
  H    -1.43704694 +1   2.71387025 +1  -3.12652347 +1
  H    -1.93314205 +1   1.17638299 +1  -3.72547738 +1
  H     3.12911009 +1   4.88779987 +1  -2.83790632 +1
  H     5.32661020 +1   3.59893412 +1  -3.84963811 +1
  H     5.16048246 +1   3.15833969 +1  -1.31381434 +1
  H     7.27037498 +1   3.00844621 +1  -1.90234187 +1
  N    -6.28313004 +1   2.20715651 +1   1.59491045 +1
  C    -4.99142815 +1   2.57757718 +1   1.76732479 +1
  N    -3.90145830 +1   1.81180964 +1   1.57794910 +1
  C    -4.19297806 +1   0.53784554 +1   1.19230350 +1
  C    -5.51820954 +1   0.01804041 +1   1.00048033 +1
  C    -6.59903131 +1   0.92806592 +1   1.20558638 +1
  N    -7.90085955 +1   0.60371688 +1   1.09665853 +1
  N    -5.43237661 +1  -1.32556244 +1   0.64228448 +1
  C    -4.13077377 +1  -1.62668734 +1   0.60682905 +1
  N    -3.33090458 +1  -0.51569867 +1   0.94935695 +1
  C    -1.88199638 +1  -0.41832932 +1   0.92026982 +1
  C    -1.41521140 +1  -0.03549608 +1  -0.50458887 +1
  H    -8.18160337 +1  -0.27378456 +1   0.65649981 +1
  H    -8.62853764 +1   1.29945087 +1   1.23711215 +1
  H    -3.70211942 +1  -2.59432478 +1   0.35390566 +1
  H    -1.43087464 +1  -1.38744172 +1   1.24541059 +1
  H    -1.73363594 +1  -0.78061257 +1  -1.25167645 +1
  H     0.41613205 +1  -0.78987810 +1  -0.61028468 +1
  H    -4.82529207 +1   3.62333853 +1   2.08982775 +1
  H    -7.37886483 +1  -1.10370174 +1  -1.64001268 +1
  H    -7.57024814 +1  -2.86886023 +1  -3.34843206 +1
  H    -0.60291633 +1  -4.28400153 +1  -1.48967410 +1
  H    -0.68584196 +1  -2.76785615 +1   0.45415456 +1
  H     5.16409128 +1   1.84261596 +1  -4.14690538 +1
  H     5.01416723 +1   1.39529622 +1  -1.63203048 +1
  H    -1.53576326 +1   0.34766498 +1   1.66011022 +1
  H    -1.78499354 +1   0.96251650 +1  -0.80758011 +1
  H    -4.22304363 +1  -5.17242760 +1  -2.25430957 +1
  H     2.77755990 +1  -0.56063405 +1  -0.80643025 +1
  H     1.77822964 +1  -1.26134280 +1  -4.64092413 +1
 Tv    -0.43528275 +1  -0.40837794 +1  -7.57160991 +1
 Tv     0.28725119 +1   8.12174671 +1   0.62583945 +1
 Tv    13.55316967 +1  -0.33369742 +1   0.09018037 +1