Hydrogen bond binding energies

 

CAN SEMIEMPIRICAL QUANTUM MODELS CALCULATE THE BINDING ENERGY OF HYDROGEN BONDING FOR BIOLOGICAL SYSTEMS?

Author(s): Feng Feng, Huan Wang, Wei-Hai Fang, Jian-Guo Yu
Publication year: AUG 2009
Journal / Book title: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

RM1BH calculations can be very easily carried out in MOPAC2009 by using the keyword RM1 and passing the parameters in file RM1BH.rm1 via the keyword EXTERNAL, as follows:

  1. Download, unzip, and copy the file RM1BH.rm1 to the same folder where your MOPAC input .mop file is;
  2. In the first line of the input .mop file, use both keywords RM1 and EXTERNAL=RM1BH.rm1     

That is it! Your calculations will now be MOPAC2009 RM1BH calculations.

Excerpt from the article:

 


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       0.1793
  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       0.3118
  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       0.4907
  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      -0.2606
  C     1.42555238 +1  126.8188125 +1  179.7971969 +1    18    17    10       0.0219
  H     1.08970747 +1  122.2384264 +1    0.0717386 +1    19    18    17       0.1646
  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      -0.2856
  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      -0.4349
  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       0.2888
  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       0.0642
  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       0.1014


 *******************************************************************************
 ** Site#: 3400            For non-commercial use only         Version 9.271W **
 *******************************************************************************
 ** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational  **
 ** Chemistry, Version 9.271W web:        OpenMOPAC.net   Days remaining: 362 **
 *******************************************************************************
 **                                                                           **
 **                                MOPAC2009                                  **
 **                                                                           **
 *******************************************************************************

                            RM1 CALCULATION RESULTS


 *******************************************************************************
 *  CALCULATION DONE:                                Thu Oct  1 15:40:04 2009  *
 *  RM1      - The RM1 Hamiltonian to be used
 *  EXTERNAL - USE ATOMIC PARAMETERS FROM THE FOLLOWING FILE
               RM1BH.rm1 
 *  T=       - A TIME OF 172800.0 SECONDS REQUESTED
 *  DUMP=N   - RESTART FILE WRITTEN EVERY  7200.000 SECONDS
 *******************************************************************************
RM1 EXTERNAL=RM1BH.rm1
  RM1_BH calculation of a hydrogen bonded system

  ATOM  CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE 
 NUMBER  SYMBOL    (ANGSTROMS)    (DEGREES)     (DEGREES) 
   (I)              NA:I          NB:NA:I       NC:NB:NA:I       NA    NB    NC 
     1       C          0.00000000       0.0000000       0.0000000   
     2       N          1.47445606  *    0.0000000       0.0000000        1     0     0
     3       C          1.38027712  *  118.6731579  *    0.0000000        2     1     0
     4       H          1.10145696  *  117.6043604  *   -0.0031480  *     3     2     1
     5       C          1.36130551  *  121.0069035  *  179.9992839  *     3     2     1
     6       H          1.09112441  *  120.5492611  *    0.0007056  *     5     3     4
     7       C          1.44641555  *  118.6723227  *  179.9994245  *     5     3     4
     8       N          1.35115884  *  120.2265699  *   -0.0042322  *     7     5     6
     9       H          1.00482854  *  120.3505569  *    0.0023511  *     8     7     5
    10       H          1.03114712  *  122.3374321  *  179.9943055  *     8     7     5
    11       N          1.36739294  *  121.9873945  *  179.9959143  *     7     5     6
    12       C          1.38938065  *  118.1533559  * -179.9970263  *    11     7     8
    13       O          1.23351212  *  121.0561659  * -179.9969841  *    12    11     7
    14       H          1.10448496  *  111.0709532  *   60.1629250  *     1     2     3
    15       H          1.10448514  *  111.0718477  *  -60.1681015  *     1     2     3
    16       H          1.10416772  *  112.2214041  *  179.9968272  *     1     2     3
    17       C          7.63459580  *  152.1866924  *  179.9310927  *    10     8     9
    18       N          1.45484138  *   17.9608393  *  179.8748856  *    17    10     8
    19       C          1.42555238  *  126.8188125  *  179.7971969  *    18    17    10
    20       H          1.08970747  *  122.2384264  *    0.0717386  *    19    18    17
    21       N          1.34183856  *  112.0764349  * -179.9393636  *    19    18    17
    22       C          1.40287793  *  104.8020742  *  179.9979901  *    21    19    20
    23       C          1.42788991  *  129.8071180  *  179.9942828  *    22    21    19
    24       O          1.23330488  *  128.2417915  *   -0.0053816  *    23    22    21
    25       N          1.41796154  *  115.0271250  *  179.9971849  *    23    22    21
    26       H          1.07577588  *  118.8220149  *    0.0025351  *    25    23    24
    27       C          1.40717740  *  120.9098180  * -179.9957273  *    25    23    24
    28       N          1.37237329  *  117.4763325  *    0.0059011  *    27    25    26
    29       H          1.02051695  *  122.7083815  *    0.0072875  *    28    27    25
    30       H          1.00518992  *  119.3350396  * -179.9978011  *    28    27    25
    31       N          1.37298238  *  126.0935130  * -179.9905055  *    27    25    26
    32       C          1.38197090  *  111.7899603  *  179.9934404  *    31    27    28
    33       H          1.10441750  *  118.8223619  * -112.3188495  *    17    10     8
    34       H          1.10440138  *  119.0389785  *  112.8908891  *    17    10     8
    35       H          1.10392601  *   93.3441597  *    0.2514202  *    17    10     8
 


          CARTESIAN COORDINATES 

    NO.       ATOM         X         Y         Z

     1         C        0.0000    0.0000    0.0000
     2         N        1.4745    0.0000    0.0000
     3         C        2.1367    1.2110    0.0000
     4         H        1.5252    2.1271   -0.0001
     5         C        3.4969    1.2664    0.0000
     6         H        4.0128    2.2279    0.0000
     7         C        4.2420    0.0267    0.0001
     8         N        5.5930    0.0451    0.0001
     9         H        6.0889    0.9190    0.0000
    10         H        6.1564   -0.8186    0.0002
    11         N        3.6211   -1.1916    0.0002
    12         C        2.2320   -1.2194    0.0002
    13         O        1.6169   -2.2886    0.0004
    14         H       -0.3971    0.5128   -0.8940
    15         H       -0.3971    0.5127    0.8941
    16         H       -0.4176   -1.0222   -0.0001
    17         C        6.8621   -8.4205    0.0054
    18         N        7.1809   -7.0010    0.0030
    19         C        8.4815   -6.4175    0.0025
    20         H        9.3892   -7.0205    0.0027
    21         N        8.4327   -5.0765    0.0014
    22         C        7.0642   -4.7677    0.0015
    23         C        6.4140   -3.4965    0.0008
    24         O        6.9287   -2.3757    0.0000
    25         N        4.9970   -3.5475    0.0011
    26         H        4.4447   -2.6243    0.0005
    27         C        4.3180   -4.7801    0.0021
    28         N        2.9461   -4.7473    0.0022
    29         H        2.4153   -3.8756    0.0015
    30         H        2.4328   -5.6115    0.0029
    31         N        4.8996   -6.0238    0.0030
    32         C        6.2793   -5.9450    0.0026
    33         H        7.2780   -8.9160    0.9005
    34         H        7.2848   -8.9202   -0.8841
    35         H        5.7707   -8.5865    0.0017
 Parameters read in from file: "RM1BH.rm1"


         Parameters read in

      Parameter Type  Element    Parameter
            USS           H       -11.960677
            ZS            H         1.082674
            BETAS         H        -5.765445
            GSS           H        13.983213
            ALP           H         3.068359
            FN11          H         0.102889
            FN21          H         5.901723
            FN31          H         1.175012
            FN12          H         0.064574
            FN22          H         6.417857
            FN32          H         1.938445
            FN13          H        -0.035674
            FN23          H         2.804731
            FN33          H         1.636552
            USS           C       -51.725560
            UPP           C       -39.407289
            ZS            C         1.850188
            ZP            C         1.768301
            BETAS         C       -15.459324
            BETAP         C        -8.236086
            GSS           C        13.053124
            GSP           C        11.334794
            GPP           C        10.951137
            GP2           C         9.723951
            HSP           C         1.552151
            ALP           C         2.792821
            FN11          C         0.074623
            FN21          C         5.739216
            FN31          C         1.043970
            FN12          C         0.011771
            FN22          C         6.924017
            FN32          C         1.661596
            FN13          C         0.037207
            FN23          C         6.261589
            FN33          C         1.631587
            FN14          C        -0.002707
            FN24          C         9.000037
            FN34          C         2.795579
            USS           N       -70.851237
            UPP           N       -57.977309
            ZS            N         2.374472
            ZP            N         1.978126
            BETAS         N       -20.871245
            BETAP         N       -16.671719
            GSS           N        13.087362
            GSP           N        13.212268
            GPP           N        13.699243
            GP2           N        11.941040
            HSP           N         5.000008
            ALP           N         2.964225
            FN11          N         0.060734
            FN21          N         4.588929
            FN31          N         1.378739
            FN12          N         0.024386
            FN22          N         4.627305
            FN32          N         2.083707
            FN13          N        -0.022834
            FN23          N         2.052747
            FN33          N         1.867638
            FN14          N        -0.004000
            FN24          N        16.000000
            FN34          N         1.800000
            USS           O       -96.949481
            UPP           O       -77.890930
            ZS            O         3.179369
            ZP            O         2.553619
            BETAS         O       -29.851012
            BETAP         O       -29.151013
            GSS           O        14.002428
            GSP           O        14.956250
            GPP           O        14.145151
            GP2           O        12.703255
            HSP           O         3.932172
            ALP           O         4.171967
            FN11          O         0.230936
            FN21          O         5.218287
            FN31          O         0.903636
            FN12          O         0.058599
            FN22          O         7.429329
            FN32          O         1.517546
            FN13          O        -0.050000
            FN23          O        16.000000
            FN33          O         1.800000
            USS           F      -134.183696
            UPP           F      -107.846609
            ZS            F         4.403379
            ZP            F         2.648416
            BETAS         F       -70.000005
            BETAP         F       -32.679827
            GSS           F        16.720913
            GSP           F        16.761426
            GPP           F        15.225810
            GP2           F        14.865787
            HSP           F         1.997662
            ALP           F         6.000001
            FN11          F         0.403020
            FN21          F         7.204420
            FN31          F         0.816530
            FN12          F         0.070858
            FN22          F         9.000016
            FN32          F         1.438024
            USS           P       -41.815332
            UPP           P       -34.383425
            ZS            P         2.122401
            ZP            P         1.743280
            BETAS         P        -6.135150
            BETAP         P        -5.944421
            GSS           P        11.080593
            GSP           P         5.683392
            GPP           P         7.604176
            GP2           P         7.402652
            HSP           P         1.161818
            ALP           P         1.909933
            FN11          P        -0.410635
            FN21          P         6.087528
            FN31          P         1.316503
            FN12          P        -0.162993
            FN22          P         7.094726
            FN32          P         1.907213
            FN13          P        -0.048871
            FN23          P         8.999793
            FN33          P         2.658578
            USS           S       -55.167751
            UPP           S       -46.529304
            ZS            S         2.133443
            ZP            S         1.874607
            BETAS         S        -1.959107
            BETAP         S        -8.774307
            GSS           S        12.488284
            GSP           S         8.569106
            GPP           S         8.523012
            GP2           S         7.668633
            HSP           S         3.889789
            ALP           S         2.440156
            FN11          S        -0.746011
            FN21          S         4.810380
            FN31          S         0.593801
            FN12          S        -0.065193
            FN22          S         7.207609
            FN32          S         1.294920
            FN13          S        -0.006560
            FN23          S         9.000002
            FN33          S         1.800602
            USS           CL     -118.473069
            UPP           CL      -76.353303
            ZS            CL        3.864911
            ZP            CL        1.895931
            BETAS         CL      -19.924304
            BETAP         CL      -11.529352
            GSS           CL       15.360231
            GSP           CL       13.306712
            GPP           CL       12.565026
            GP2           CL        9.663971
            HSP           CL        1.764899
            ALP           CL        3.693588
            FN11          CL        0.129471
            FN21          CL        2.977244
            FN31          CL        1.467498
            FN12          CL        0.002889
            FN22          CL        7.098276
            FN32          CL        2.500027
            USS           BR     -113.483982
            UPP           BR      -76.187200
            ZS            BR        5.731572
            ZP            BR        2.031476
            BETAS         BR       -1.341398
            BETAP         BR       -8.202260
            GSS           BR       17.115631
            GSP           BR       15.624193
            GPP           BR       10.735463
            GP2           BR        8.860562
            HSP           BR        2.235128
            ALP           BR        2.867105
            FN11          BR        0.986899
            FN21          BR        4.284842
            FN31          BR        2.000197
            FN12          BR       -0.927312
            FN22          BR        4.540059
            FN32          BR        2.016177
            USS           I       -74.899978
            UPP           I       -51.410238
            ZS            I         2.530038
            ZP            I         2.317387
            BETAS         I        -4.193161
            BETAP         I        -4.400384
            GSS           I        19.999741
            GSP           I         7.689577
            GPP           I         7.304883
            GP2           I         6.854246
            HSP           I         1.416029
            ALP           I         2.141571
            FN11          I        -0.081477
            FN21          I         1.560651
            FN31          I         2.000021
            FN12          I         0.059150
            FN22          I         5.761113
            FN32          I         2.204888

  H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  N: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  O: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)

           Empirical Formula: C11 H14 N8 O2  =    35 atoms



      MOLECULAR POINT GROUP   :   Cs  


      RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =   55

           THIS SYSTEM CONTAINS    1 -HNCO- GROUPS.
 YOU CAN SPECIFY "NOMM" OR "MMOK" REGARDING MOLECULAR MECHANICS CORRECTION
      Geometry optimization using EF

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



     GRADIENTS WERE INITIALLY ACCEPTABLY SMALL                
     SCF FIELD WAS ACHIEVED                                   


                                RM1    CALCULATION
                                                       MOPAC2009 (Version: 9.271W)
                                                       Thu Oct  1 15:40:05 2009
                                                       No. of days left = 362




          FINAL HEAT OF FORMATION =        -51.26388 KCAL =    -214.48807 KJ


          TOTAL ENERGY            =      -3888.50825 EV
          ELECTRONIC ENERGY       =     -25186.55943 EV  POINT GROUP:     Cs  
          CORE-CORE REPULSION     =      21298.05118 EV
          COSMO AREA              =        298.43 SQUARE ANGSTROMS
          COSMO VOLUME            =        321.34 CUBIC ANGSTROMS

          GRADIENT NORM           =          0.55303
          IONIZATION POTENTIAL    =          7.939636 EV
          HOMO LUMO ENERGIES (EV) =         -7.940 -0.433
          NO. OF FILLED LEVELS    =         55
          MOLECULAR WEIGHT        =        290.284

          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




  ATOM  CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE 
 NUMBER  SYMBOL    (ANGSTROMS)    (DEGREES)     (DEGREES) 
   (I)              NA:I          NB:NA:I       NC:NB:NA:I       NA    NB    NC 
     1       C          0.00000000       0.0000000       0.0000000   
     2       N          1.47445606  *    0.0000000       0.0000000        1     0     0
     3       C          1.38027712  *  118.6731579  *    0.0000000        2     1     0
     4       H          1.10145696  *  117.6043604  *   -0.0031480  *     3     2     1
     5       C          1.36130551  *  121.0069035  *  179.9992839  *     3     2     1
     6       H          1.09112441  *  120.5492611  *    0.0007056  *     5     3     4
     7       C          1.44641555  *  118.6723227  *  179.9994245  *     5     3     4
     8       N          1.35115884  *  120.2265699  *   -0.0042322  *     7     5     6
     9       H          1.00482854  *  120.3505569  *    0.0023511  *     8     7     5
    10       H          1.03114712  *  122.3374321  *  179.9943055  *     8     7     5
    11       N          1.36739294  *  121.9873945  *  179.9959143  *     7     5     6
    12       C          1.38938065  *  118.1533559  * -179.9970263  *    11     7     8
    13       O          1.23351212  *  121.0561659  * -179.9969841  *    12    11     7
    14       H          1.10448496  *  111.0709532  *   60.1629250  *     1     2     3
    15       H          1.10448514  *  111.0718477  *  -60.1681015  *     1     2     3
    16       H          1.10416772  *  112.2214041  *  179.9968272  *     1     2     3
    17       C          7.63459580  *  152.1866924  *  179.9310927  *    10     8     9
    18       N          1.45484138  *   17.9608393  *  179.8748856  *    17    10     8
    19       C          1.42555238  *  126.8188125  *  179.7971969  *    18    17    10
    20       H          1.08970747  *  122.2384264  *    0.0717386  *    19    18    17
    21       N          1.34183856  *  112.0764349  * -179.9393636  *    19    18    17
    22       C          1.40287793  *  104.8020742  *  179.9979901  *    21    19    20
    23       C          1.42788991  *  129.8071180  *  179.9942828  *    22    21    19
    24       O          1.23330488  *  128.2417915  *   -0.0053816  *    23    22    21
    25       N          1.41796154  *  115.0271250  *  179.9971849  *    23    22    21
    26       H          1.07577588  *  118.8220149  *    0.0025351  *    25    23    24
    27       C          1.40717740  *  120.9098180  * -179.9957273  *    25    23    24
    28       N          1.37237329  *  117.4763325  *    0.0059011  *    27    25    26
    29       H          1.02051695  *  122.7083815  *    0.0072875  *    28    27    25
    30       H          1.00518992  *  119.3350396  * -179.9978011  *    28    27    25
    31       N          1.37298238  *  126.0935130  * -179.9905055  *    27    25    26
    32       C          1.38197090  *  111.7899603  *  179.9934404  *    31    27    28
    33       H          1.10441750  *  118.8223619  * -112.3188495  *    17    10     8
    34       H          1.10440138  *  119.0389785  *  112.8908891  *    17    10     8
    35       H          1.10392601  *   93.3441597  *    0.2514202  *    17    10     8

           Empirical Formula: C11 H14 N8 O2  =    35 atoms



      MOLECULAR POINT GROUP   :   Cs  


                  EIGENVALUES  
 -40.41694 -40.19579 -38.63104 -37.90708 -36.51184 -36.32176 -34.17492 -34.09912
 -33.80418 -32.74280 -31.25482 -28.22727 -27.88803 -27.29058 -25.16487 -24.06063
 -23.91760 -23.41502 -21.16733 -20.16990 -19.24273 -19.03509 -18.98118 -18.48863
 -17.96573 -17.15689 -17.05369 -16.80089 -16.45470 -16.26780 -15.85715 -15.26138
 -15.17363 -15.06691 -14.94926 -14.80189 -14.62796 -14.19537 -13.92177 -13.78626
 -13.59721 -13.15899 -13.15042 -12.61815 -12.25679 -11.55176 -10.99535 -10.93839
 -10.46651 -10.35837 -10.19924 -10.02613  -9.75975  -9.69073  -7.93964  -0.43289
   0.39335   0.58520   0.78660   1.27449   1.44479   1.69759   1.97760   2.13175
   2.22003   2.66367   2.85800   3.08715   3.29142   3.32818   3.52697   3.58835
   3.83828   3.93523   3.96199   4.03574   4.13818   4.24578   4.25308   4.50801
   4.60942   4.78755   4.83042   4.86948   5.13333   5.47426   5.66100   5.79994
   5.94828   6.06221   6.23198   6.29958   6.50068   6.62972   6.89565   7.04475
   7.33291   7.69962


              NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

  ATOM NO.   TYPE          CHARGE      No. of ELECS.   s-Pop       p-Pop       
    1          C          -0.013442        4.0134     1.14478     2.86866
    2          N          -0.356657        5.3567     1.53374     3.82292
    3          C           0.179351        3.8206     1.16937     2.65128
    4          H           0.127989        0.8720     0.87201
    5          C          -0.401542        4.4015     1.18545     3.21609
    6          H           0.152826        0.8472     0.84717
    7          C           0.404467        3.5955     1.14060     2.45494
    8          N          -0.399931        5.3999     1.47169     3.92824
    9          H           0.238380        0.7616     0.76162
   10          H           0.311717        0.6883     0.68828
   11          N          -0.501564        5.5016     1.74472     3.75685
   12          C           0.490617        3.5094     1.14918     2.36021
   13          O          -0.422277        6.4223     1.90451     4.51777
   14          H           0.068023        0.9320     0.93198
   15          H           0.068018        0.9320     0.93198
   16          H           0.113744        0.8863     0.88626
   17          C           0.010939        3.9891     1.13990     2.84916
   18          N          -0.260511        5.2605     1.51230     3.74821
   19          C           0.021743        3.9783     1.18977     2.78849
   20          H           0.164659        0.8353     0.83534
   21          N          -0.182857        5.1829     1.78224     3.40062
   22          C          -0.285685        4.2857     1.16531     3.12038
   23          C           0.506836        3.4932     1.13823     2.35494
   24          O          -0.434850        6.4348     1.89978     4.53507
   25          N          -0.477378        5.4774     1.55452     3.92286
   26          H           0.330024        0.6700     0.66998
   27          C           0.432388        3.5676     1.13897     2.42864
   28          N          -0.444655        5.4447     1.46684     3.97781
   29          H           0.288744        0.7113     0.71126
   30          H           0.247588        0.7524     0.75241
   31          N          -0.430748        5.4307     1.79010     3.64065
   32          C           0.224394        3.7756     1.14444     2.63117
   33          H           0.064140        0.9359     0.93586
   34          H           0.064180        0.9358     0.93582
   35          H           0.101330        0.8987     0.89867
 DIPOLE           X         Y         Z       TOTAL
 POINT-CHG.    -4.928     3.815     0.003     6.232
 HYBRID        -0.807     0.887     0.001     1.199
 SUM           -5.735     4.702     0.003     7.416


          CARTESIAN COORDINATES 

    NO.       ATOM               X         Y         Z

     1         C                  0.0000    0.0000    0.0000
     2         N                  1.4745    0.0000    0.0000
     3         C                  2.1367    1.2110    0.0000
     4         H                  1.5252    2.1271   -0.0001
     5         C                  3.4969    1.2664    0.0000
     6         H                  4.0128    2.2279    0.0000
     7         C                  4.2420    0.0267    0.0001
     8         N                  5.5930    0.0451    0.0001
     9         H                  6.0889    0.9190    0.0000
    10         H                  6.1564   -0.8186    0.0002
    11         N                  3.6211   -1.1916    0.0002
    12         C                  2.2320   -1.2194    0.0002
    13         O                  1.6169   -2.2886    0.0004
    14         H                 -0.3971    0.5128   -0.8940
    15         H                 -0.3971    0.5127    0.8941
    16         H                 -0.4176   -1.0222   -0.0001
    17         C                  6.8621   -8.4205    0.0054
    18         N                  7.1809   -7.0010    0.0030
    19         C                  8.4815   -6.4175    0.0025
    20         H                  9.3892   -7.0205    0.0027
    21         N                  8.4327   -5.0765    0.0014
    22         C                  7.0642   -4.7677    0.0015
    23         C                  6.4140   -3.4965    0.0008
    24         O                  6.9287   -2.3757    0.0000
    25         N                  4.9970   -3.5475    0.0011
    26         H                  4.4447   -2.6243    0.0005
    27         C                  4.3180   -4.7801    0.0021
    28         N                  2.9461   -4.7473    0.0022
    29         H                  2.4153   -3.8756    0.0015
    30         H                  2.4328   -5.6115    0.0029
    31         N                  4.8996   -6.0238    0.0030
    32         C                  6.2793   -5.9450    0.0026
    33         H                  7.2780   -8.9160    0.9005
    34         H                  7.2848   -8.9202   -0.8841
    35         H                  5.7707   -8.5865    0.0017


          ATOMIC ORBITAL ELECTRON POPULATIONS

   1.14478   0.77370   1.07263   1.02234   1.53374   1.09188   1.08152   1.64951
   1.16937   0.92606   0.87743   0.84779   0.87201   1.18545   0.95348   1.00159
   1.26102   0.84717   1.14060   0.83877   0.87309   0.74307   1.47169   1.05708
   1.18418   1.68699   0.76162   0.68828   1.74472   1.05767   1.19679   1.50239
   1.14918   0.81548   0.80823   0.73649   1.90451   1.66276   1.28849   1.56651
   0.93198   0.93198   0.88626   1.13990   1.04558   0.78546   1.01812   1.51230
   1.07900   1.06338   1.60583   1.18977   0.84614   0.89236   1.04998   0.83534
   1.78224   1.13642   1.08283   1.18137   1.16531   0.91133   0.92595   1.28310
   1.13823   0.76853   0.87190   0.71451   1.89978   1.71623   1.26537   1.55346
   1.55452   1.11733   1.12732   1.67821   0.66998   1.13897   0.83059   0.82016
   0.77789   1.46684   1.04431   1.16607   1.76743   0.71126   0.75241   1.79010
   1.03660   1.13099   1.47306   1.14444   0.86698   0.85474   0.90945   0.93586
   0.93582   0.89867



 TOTAL CPU TIME:             0.47 SECONDS

 == MOPAC DONE ==



                     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