SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.044M)
                                                       Fri Feb 21 05:36:15 2020
                                                       No. of days remaining = 357

           Empirical Formula: C28 H36 N20 O4  =    88 atoms

 MERS=(1,1,1) GNORM=4
 9-(2-Hydroxyethyl)adenine (FABFUJ)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =        -84.18811 KCAL/MOL =    -352.24304 KJ/MOL
          H.o.F. per unit cell    =        -21.04703 KCAL, for   4 unit cells
          TOTAL ENERGY            =      -8831.03210 EV
          ELECTRONIC ENERGY       =  -24985762.33194 EV
          CORE-CORE REPULSION     =   24976931.29984 EV

          VOLUME OF UNIT CELL     =        827.805 CUBIC ANGSTROMS

          DENSITY                 =          1.438 GRAMS/CC
                              A   =          7.591 ANGSTROMS
                              B   =          8.137 ANGSTROMS
                              C   =         13.550 ANGSTROMS
                            ALPHA =         89.395 DEGREES
                            BETA  =         93.665 DEGREES
                            GAMMA =         97.638 DEGREES


          GRADIENT NORM           =         19.81003 = 2.11176 PER ATOM
          NO. OF FILLED LEVELS    =        136
          IONIZATION POTENTIAL    =          9.479112 EV
          HOMO LUMO ENERGIES (EV) =         -9.479 -1.023
          MOLECULAR WEIGHT        =        716.7240
           Pressure required to constrain translation vectors
           Tv(  89)  Pressure:   0.00 GPa
           Tv(  90)  Pressure:   0.22 GPa
           Tv(  91)  Pressure:   0.00 GPa
          SCF CALCULATIONS        =        183
          WALL-CLOCK TIME         = 20 MINUTES AND 39.578 SECONDS
          COMPUTATION TIME        = 33 MINUTES AND 33.520 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) GNORM=4
 9-(2-Hydroxyethyl)adenine (FABFUJ)

  O    -0.01646451 +1   0.09185646 +1  -0.49548421 +1
  C    -4.03173825 +1  -4.11348877 +1  -2.50815575 +1
  N    -5.09322051 +1  -3.28074200 +1  -2.46920296 +1
  C    -4.78946014 +1  -1.98149952 +1  -2.74167083 +1
  C    -3.46200919 +1  -1.51328374 +1  -3.03685941 +1
  C    -2.43118649 +1  -2.49740618 +1  -3.12512438 +1
  N    -1.17170944 +1  -2.24069384 +1  -3.51538861 +1
  N    -3.49919523 +1  -0.13326713 +1  -3.21324294 +1
  C    -4.77307444 +1   0.23813846 +1  -3.05596792 +1
  N    -5.60360606 +1  -0.86201827 +1  -2.76441592 +1
  C    -7.05606676 +1  -0.83663351 +1  -2.67887759 +1
  C    -7.67257610 +1  -1.82180752 +1  -3.69647791 +1
  O    -9.06033422 +1  -1.62019869 +1  -3.75287332 +1
  H    -0.86686204 +1  -1.27601773 +1  -3.68886233 +1
  H    -0.44930405 +1  -2.94984167 +1  -3.47086079 +1
  H    -5.16311883 +1   1.24923274 +1  -3.13374255 +1
  H    -7.42535096 +1   0.20286724 +1  -2.86431074 +1
  H    -7.23087339 +1  -1.71674056 +1  -4.70278902 +1
  H    -9.28495706 +1  -0.74018065 +1  -4.14461322 +1
  N    -2.75935129 +1  -3.80082848 +1  -2.83587607 +1
  N     4.15440358 +1  -2.03177402 +1  -0.25931417 +1
  C     2.90448683 +1  -1.63593401 +1  -0.58289947 +1
  N     1.79523265 +1  -2.40488600 +1  -0.65014555 +1
  C     2.02312607 +1  -3.72405045 +1  -0.40461486 +1
  C     3.31480134 +1  -4.27758675 +1  -0.09965837 +1
  C     4.40918057 +1  -3.36172107 +1  -0.02095606 +1
  N     5.66982770 +1  -3.70794415 +1   0.28072261 +1
  N     3.18869677 +1  -5.65398812 +1   0.06610342 +1
  C     1.89592634 +1  -5.94346906 +1  -0.10654360 +1
  N     1.14189904 +1  -4.79190239 +1  -0.40391384 +1
  C    -0.30918929 +1  -4.71542176 +1  -0.49935317 +1
  C    -0.85124516 +1  -3.84599533 +1   0.65577844 +1
  O    -2.24459353 +1  -3.96550363 +1   0.72486261 +1
  H     5.91729676 +1  -4.66033615 +1   0.51958303 +1
  H     6.43443252 +1  -3.04003344 +1   0.19694100 +1
  H     1.44000770 +1  -6.92717572 +1  -0.04000956 +1
  H    -0.74811656 +1  -5.74205343 +1  -0.46527880 +1
  H    -0.39253330 +1  -4.11145714 +1   1.62516469 +1
  H    -2.53197499 +1  -4.86549144 +1   1.01270778 +1
  N     0.36842063 +1   0.20364742 +1  -4.14610443 +1
  C     1.64785053 +1  -0.21553505 +1  -4.30622985 +1
  N     2.76579919 +1   0.50164313 +1  -4.08842788 +1
  C     2.52457280 +1   1.78217134 +1  -3.69024100 +1
  C     1.21789793 +1   2.35498173 +1  -3.51959784 +1
  C     0.10511776 +1   1.48583365 +1  -3.73120030 +1
  N    -1.18463018 +1   1.85718018 +1  -3.60299595 +1
  N     1.35357711 +1   3.69303817 +1  -3.16598373 +1
  C     2.66562084 +1   3.93924511 +1  -3.10073535 +1
  N     3.42402607 +1   2.79253741 +1  -3.40864882 +1
  C     4.87156267 +1   2.66455386 +1  -3.44314125 +1
  C     5.40284784 +1   2.35379591 +1  -2.02499505 +1
  O     6.79470273 +1   2.17095710 +1  -2.11996268 +1
  H    -1.43674797 +1   2.71320621 +1  -3.12668023 +1
  H    -1.93332830 +1   1.17588720 +1  -3.72572558 +1
  H     3.12926990 +1   4.88795487 +1  -2.83823204 +1
  H     5.32662302 +1   3.59903725 +1  -3.84979374 +1
  H     5.16109718 +1   3.15840898 +1  -1.31405356 +1
  H     7.27055029 +1   3.00864348 +1  -1.90136684 +1
  N    -6.28383942 +1   2.20659898 +1   1.59416527 +1
  C    -4.99079434 +1   2.57760938 +1   1.76764113 +1
  N    -3.90173879 +1   1.81167845 +1   1.57891179 +1
  C    -4.19294247 +1   0.53894235 +1   1.19240411 +1
  C    -5.51879737 +1   0.01806423 +1   0.99998448 +1
  C    -6.59926243 +1   0.92780358 +1   1.20647808 +1
  N    -7.90105524 +1   0.60379902 +1   1.09593214 +1
  N    -5.43263607 +1  -1.32589802 +1   0.64184304 +1
  C    -4.13044797 +1  -1.62702564 +1   0.60726707 +1
  N    -3.33011416 +1  -0.51606446 +1   0.94921678 +1
  C    -1.88274362 +1  -0.41845369 +1   0.92051843 +1
  C    -1.41554134 +1  -0.03558715 +1  -0.50482520 +1
  H    -8.18106438 +1  -0.27377082 +1   0.65600175 +1
  H    -8.62839314 +1   1.29917586 +1   1.23712071 +1
  H    -3.70191107 +1  -2.59417183 +1   0.35430356 +1
  H    -1.43115742 +1  -1.38745430 +1   1.24528552 +1
  H    -1.73327727 +1  -0.78036916 +1  -1.25104489 +1
  H     0.41596255 +1  -0.79022529 +1  -0.61062559 +1
  H    -4.82568353 +1   3.62338254 +1   2.08995938 +1
  H    -7.37911899 +1  -1.10403403 +1  -1.64042432 +1
  H    -7.57092597 +1  -2.86885693 +1  -3.34850550 +1
  H    -0.60312341 +1  -4.28398882 +1  -1.48918827 +1
  H    -0.68643456 +1  -2.76786415 +1   0.45444769 +1
  H     5.16420354 +1   1.84189056 +1  -4.14666614 +1
  H     5.01474836 +1   1.39559933 +1  -1.63133666 +1
  H    -1.53587434 +1   0.34746767 +1   1.66000788 +1
  H    -1.78489933 +1   0.96225248 +1  -0.80807431 +1
  H    -4.22332957 +1  -5.17205604 +1  -2.25410590 +1
  H     2.77723058 +1  -0.56075350 +1  -0.80660724 +1
  H     1.77857600 +1  -1.26131265 +1  -4.64073835 +1
 Tv    -0.43781304 +1  -0.40981372 +1  -7.56750792 +1
 Tv     0.27903038 +1   8.10730536 +1   0.62971564 +1
 Tv    13.54553707 +1  -0.33070642 +1   0.10307162 +1