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                     SUMMARY OF  RM1 CALCULATION, Site No: 3400

                                                       MOPAC2009 (Version: 9.271W)
                                                       Thu Oct  1 15:40:05 2009
                                                       No. of days left = 362

           Empirical Formula: C11 H14 N8 O2  =    35 atoms

RM1 EXTERNAL=RM1BH.rm1
  RM1_BH calculation of a hydrogen bonded system



     GRADIENTS WERE INITIALLY ACCEPTABLY SMALL                
     SCF FIELD WAS ACHIEVED                                   

          HEAT OF FORMATION       =        -51.26388 KCAL =    -214.48807 KJ
          TOTAL ENERGY            =      -3888.50825 EV
          ELECTRONIC ENERGY       =     -25186.55943 EV
          CORE-CORE REPULSION     =      21298.05118 EV
          GRADIENT NORM           =          0.55303
          DIPOLE                  =          7.41587 DEBYE    POINT GROUP:       Cs  
          NO. OF FILLED LEVELS    =         55
          IONIZATION POTENTIAL    =          7.939636 EV
          HOMO LUMO ENERGIES (EV) =         -7.940 -0.433
          MOLECULAR WEIGHT        =        290.284
          COSMO AREA              =        298.43 SQUARE ANGSTROMS
          COSMO VOLUME            =        321.34 CUBIC ANGSTROMS

          MOLECULAR DIMENSIONS (Angstroms)

            Atom       Atom       Distance
            H     4    H    33    12.48422
            H     9    H    16     6.66794
            H    15    H    34     2.59871
          SCF CALCULATIONS        =          1
          COMPUTATION TIME        =          0.452 SECONDS


          FINAL GEOMETRY OBTAINED                                    CHARGE
RM1 EXTERNAL=RM1BH.rm1
  RM1_BH calculation of a hydrogen bonded system

  C     0.00000000 +0    0.0000000 +0    0.0000000 +0                        -0.0134
  N     1.47445606 +1    0.0000000 +0    0.0000000 +0     1     0     0      -0.3567
  C     1.38027712 +1  118.6731579 +1    0.0000000 +0     2     1     0       0.1794
  H     1.10145696 +1  117.6043604 +1   -0.0031480 +1     3     2     1       0.1280
  C     1.36130551 +1  121.0069035 +1  179.9992839 +1     3     2     1      -0.4015
  H     1.09112441 +1  120.5492611 +1    0.0007056 +1     5     3     4       0.1528
  C     1.44641555 +1  118.6723227 +1  179.9994245 +1     5     3     4       0.4045
  N     1.35115884 +1  120.2265699 +1   -0.0042322 +1     7     5     6      -0.3999
  H     1.00482854 +1  120.3505569 +1    0.0023511 +1     8     7     5       0.2384
  H     1.03114712 +1  122.3374321 +1  179.9943055 +1     8     7     5       0.3117
  N     1.36739294 +1  121.9873945 +1  179.9959143 +1     7     5     6      -0.5016
  C     1.38938065 +1  118.1533559 +1 -179.9970263 +1    11     7     8       0.4906
  O     1.23351212 +1  121.0561659 +1 -179.9969841 +1    12    11     7      -0.4223
  H     1.10448496 +1  111.0709532 +1   60.1629250 +1     1     2     3       0.0680
  H     1.10448514 +1  111.0718477 +1  -60.1681015 +1     1     2     3       0.0680
  H     1.10416772 +1  112.2214041 +1  179.9968272 +1     1     2     3       0.1137
  C     7.63459580 +1  152.1866924 +1  179.9310927 +1    10     8     9       0.0109
  N     1.45484138 +1   17.9608393 +1  179.8748856 +1    17    10     8      -0.2605
  C     1.42555238 +1  126.8188125 +1  179.7971969 +1    18    17    10       0.0217
  H     1.08970747 +1  122.2384264 +1    0.0717386 +1    19    18    17       0.1647
  N     1.34183856 +1  112.0764349 +1 -179.9393636 +1    19    18    17      -0.1829
  C     1.40287793 +1  104.8020742 +1  179.9979901 +1    21    19    20      -0.2857
  C     1.42788991 +1  129.8071180 +1  179.9942828 +1    22    21    19       0.5068
  O     1.23330488 +1  128.2417915 +1   -0.0053816 +1    23    22    21      -0.4348
  N     1.41796154 +1  115.0271250 +1  179.9971849 +1    23    22    21      -0.4774
  H     1.07577588 +1  118.8220149 +1    0.0025351 +1    25    23    24       0.3300
  C     1.40717740 +1  120.9098180 +1 -179.9957273 +1    25    23    24       0.4324
  N     1.37237329 +1  117.4763325 +1    0.0059011 +1    27    25    26      -0.4447
  H     1.02051695 +1  122.7083815 +1    0.0072875 +1    28    27    25       0.2887
  H     1.00518992 +1  119.3350396 +1 -179.9978011 +1    28    27    25       0.2476
  N     1.37298238 +1  126.0935130 +1 -179.9905055 +1    27    25    26      -0.4307
  C     1.38197090 +1  111.7899603 +1  179.9934404 +1    31    27    28       0.2244
  H     1.10441750 +1  118.8223619 +1 -112.3188495 +1    17    10     8       0.0641
  H     1.10440138 +1  119.0389785 +1  112.8908891 +1    17    10     8       0.0642
  H     1.10392601 +1   93.3441597 +1    0.2514202 +1    17    10     8       0.1013