Supplementary Material (ESI) for Perkin Transactions
This journal is  The Royal Society of Chemistry 2001


 Entering Gaussian System, Link 0=g94
 Initial command:
 /usr/g94/l1.exe /work/gaussian/aline/g94-13412.inp -scrdir=/work/gaussian/aline/
 Entering Link 1 = /usr/g94/l1.exe PID=     13188.
  
       Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc.
                     All Rights Reserved.
  
 This is part of the Gaussian 94(TM) system of programs. It is
 based on the the Gaussian 92(TM) system (copyright 1992
 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990
 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988
 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986
 Carnegie Mellon University), and the Gaussian 82(TM) system
 (copyright 1983 Carnegie Mellon University). Gaussian is a
 federally registered trademark of Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
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 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 Cite this work as:
 Gaussian 94, Revision B.3,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill,
 B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith,
 G. A. Petersson, J. A. Montgomery, K. Raghavachari,
 M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman,
 C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres,
 E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox,
 J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart,
 M. Head-Gordon, C. Gonzalez, and J. A. Pople,
 Gaussian, Inc., Pittsburgh PA, 1995.
  
 **********************************************
 Gaussian 94:  IBM-RS6000-G94RevB.3 30-May-1995
                  10-Apr-1900
 **********************************************
 %chk=salv
 -----------------------------------------
 #n RHF/6-31G** pop=CHELPG density=current
 -----------------------------------------
 1/38=1/1;
 2/12=2,17=6,18=5/2;
 3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3;
 4/7=1/1;
 5/5=2,32=1,38=4/2;
 6/7=2,8=2,9=2,10=2,15=8,19=1,20=3,22=-1,28=1/1,2;
 99/5=1,9=1/99;
 ------------------------------
 hidrazina, 2 moleculas de agua
 ------------------------------
 Symbolic Z-matrix:
    Charge = 0 Multiplicity = 1
 H
 N     1     r2
 H     2     r3        1     a3
 N     2     r4        1     a4        3     d4        0
 H     2     r5        1     a5        3     d5        0
 H     4     r6        2     a6        1     d6        0
 H     4     r7        2     a7        1     d7        0
 H     3     r8        2     a8        1     d8        0
 O     1     r9        2     a9        3     d9        0
 H     9     r10       1     a10       2     d10       0
 O     8     r11       3     a11       2     d11       0
 H     11    r12       8     a12       3     d12       0
       Variables:
  r2                    2.7644                   
  r3                    1.016                    
  a3                  127.21                     
  r4                    1.3805                   
  a4                   78.99                     
  d4                  256.73                     
  r5                    1.0152                   
  a5                  123.64                     
  d5                  153.13                     
  r6                    1.0159                   
  a6                  107.14                     
  d6                   56.31                     
  r7                    1.0153                   
  a7                  107.35                     
  d7                  304.15                     
  r8                    3.0271                   
  a8                  122.01                     
  d8                  199.54                     
  r9                    0.9628                   
  a9                  109.08                     
  d9                   89.94                     
  r10                   0.9608                   
  a10                 103.69                     
  d10                 224.63                     
  r11                   0.9608                   
  a11                  41.                       
  d11                 336.83                     
  r12                   0.9627                   
  a12                 103.68                     
  d12                 100.4                      
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H 
   2   2  N     1   2.764400(  1)
   3   3  H     2   1.016000(  2)   1  127.210( 12)
   4   4  N     2   1.380500(  3)   1   78.990( 13)   3  256.730( 22)   0
   5   5  H     2   1.015200(  4)   1  123.640( 14)   3  153.130( 23)   0
   6   6  H     4   1.015900(  5)   2  107.140( 15)   1   56.310( 24)   0
   7   7  H     4   1.015300(  6)   2  107.350( 16)   1  304.150( 25)   0
   8   8  H     3   3.027100(  7)   2  122.010( 17)   1  199.540( 26)   0
   9   9  O     1    .962800(  8)   2  109.080( 18)   3   89.940( 27)   0
  10  10  H     9    .960800(  9)   1  103.690( 19)   2  224.630( 28)   0
  11  11  O     8    .960800( 10)   3   41.000( 20)   2  336.830( 29)   0
  12  12  H    11    .962700( 11)   8  103.680( 21)   3  100.400( 30)   0
 ------------------------------------------------------------------------
                  Z-Matrix orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .000000     .000000     .000000
    2          7            .000000     .000000    2.764400
    3          1            .809167     .000000    3.378814
    4          7           -.311048   -1.318908    2.500752
    5          1           -.753938     .381998    3.326793
    6          1            .431273   -1.690257    1.914993
    7          1          -1.136007   -1.322956    1.908924
    8          1            .624211    -.858520    6.275721
    9          8            .000953    -.909906    -.314728
   10          1            .656761    -.906955   -1.016899
   11          8            .051936    -.521874    5.581237
   12          1           -.397840   -1.308316    5.255658
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    2.764400    .000000
  3  H    3.474354   1.016000    .000000
  4  N    2.844298   1.380500   1.940462    .000000
  5  H    3.432477   1.015200   1.609946   1.942055    .000000
  6  H    2.590399   1.940221   2.267718   1.015900   2.773472
  7  H    2.585481   1.942309   2.773895   1.015300   2.250156
  8  H    6.364854   3.668252   3.027100   3.916256   3.483440
  9  O     .962800   3.210757   3.888880   2.862089   3.936947
 10  H    1.512609   3.943618   4.490889   3.671542   4.745433
 11  O    5.605824   2.865244   2.386717   3.202563   2.559089
 12  H    5.430645   2.841889   2.586716   2.756294   2.589302
              6          7          8          9         10
  6  H     .000000
  7  H    1.609755    .000000
  8  H    4.443530   4.731066    .000000
  9  O    2.401204   2.531386   6.620053    .000000
 10  H    3.043090   3.456517   7.292853    .960800    .000000
 11  O    3.866570   3.941932    .960800   5.908940   6.636979
 12  H    3.463141   3.427205   1.512426   5.598836   6.373244
             11         12
 11  O     .000000
 12  H     .962700    .000000
                           Interatomic angles:
       H1-N2-H3=127.21         H1-N2-N4= 78.99         H3-N2-N4=107.1539
       H1-N2-H5=123.64         H3-N2-H5=104.8599       N4-N2-H5=107.335 
       N2-N4-H6=107.14         N2-N4-H7=107.35         H6-N4-H7=104.8422
       N2-H3-H8=122.01         N2-H1-O9=109.08        H1-O9-H10=103.69  
      H3-H8-O11= 41.         H8-O11-H12=103.68  
 Stoichiometry    H8N2O2
 Framework group  C1[X(H8N2O2)]
 Deg. of freedom   30
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -2.589507     .830602     .134781
    2          7            .170579     .677452     .115468
    3          1            .788564     .824487    -.677458
    4          7           -.167675    -.660930     .125373
    5          1            .749098     .849288     .931813
    6          1           -.768996    -.823710    -.677104
    7          1           -.763422    -.816689     .932627
    8          1           3.632218    -.212788    -.709519
    9          8          -2.954292    -.037146    -.067530
   10          1          -3.651532     .151382    -.701131
   11          8           2.954318     .025202    -.071593
   12          1           2.583036    -.822669     .193086
 ----------------------------------------------------------
 Rotational constants (GHZ):     24.0066103      1.5458808      1.4890900
 Isotopes: H-1,N-14,H-1,N-14,H-1,H-1,H-1,H-1,O-16,H-1,O-16,H-1
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   100 symmetry adapted basis functions of A   symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
   100 basis functions      168 primitive gaussians
    19 alpha electrons       19 beta electrons
       nuclear repulsion energy       131.7897211002 Hartrees.
 One-electron integrals computed using PRISM.
 The smallest eigenvalue of the overlap matrix is  7.695D-03
 Projected INDO Guess.
 Warning!  Cutoffs for single-point calculations used.
 Requested convergence on RMS density matrix=1.00D-04 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-02.
 Requested convergence on             energy=5.00D-05.
 SCF Done:  E(RHF) =  -263.228578702     A.U. after    7 cycles
             Convg  =     .2428D-04             -V/T =  2.0023
             S**2   =    .0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Alpha  occ. eigenvalues --  -20.55918 -20.55882 -15.53987 -15.53932  -1.33725
 Alpha  occ. eigenvalues --   -1.33682  -1.25444   -.97665   -.69861   -.69730
 Alpha  occ. eigenvalues --    -.68686   -.60076   -.57183   -.56602   -.53741
 Alpha  occ. eigenvalues --    -.52570   -.49559   -.48615   -.31184
 Alpha virt. eigenvalues --     .20545    .22260    .27896    .30655    .31800
 Alpha virt. eigenvalues --     .32186    .32709    .36293    .48966    .88794
 Alpha virt. eigenvalues --     .89195    .91471    .98663    .99799   1.01300
 Alpha virt. eigenvalues --    1.02025   1.05879   1.08601   1.11242   1.12195
 Alpha virt. eigenvalues --    1.14295   1.15083   1.18878   1.21118   1.23843
 Alpha virt. eigenvalues --    1.25928   1.28981   1.30231   1.35207   1.44654
 Alpha virt. eigenvalues --    1.44916   1.55298   1.59789   1.67867   1.74621
 Alpha virt. eigenvalues --    1.81219   1.81556   1.81640   1.82849   1.92674
 Alpha virt. eigenvalues --    1.94944   2.03037   2.11312   2.41587   2.48081
 Alpha virt. eigenvalues --    2.56246   2.56840   2.57464   2.57692   2.58349
 Alpha virt. eigenvalues --    2.60266   2.60714   2.62435   2.64816   2.75236
 Alpha virt. eigenvalues --    2.81496   2.82835   2.88023   2.96895   2.98470
 Alpha virt. eigenvalues --    2.99998   3.00509   3.07030   3.09427   3.29226
 Alpha virt. eigenvalues --    3.32374   3.36556   3.38733   3.39377   3.68613
 Alpha virt. eigenvalues --    3.70383   3.71973   3.72692   3.75847   3.94071
 Alpha virt. eigenvalues --    3.95432   4.04704   4.16314   4.18554   4.28803
 Alpha virt. eigenvalues --    4.56804
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .358946    .009114   -.000058   -.002878   -.000097   -.001153
  2  N     .009114   6.824915    .366449    .100553    .366715   -.044570
  3  H    -.000058    .366449    .419139   -.044428   -.033074   -.005941
  4  N    -.002878    .100553   -.044428   6.824396   -.045644    .366396
  5  H    -.000097    .366715   -.033074   -.045644    .436610    .006105
  6  H    -.001153   -.044570   -.005941    .366396    .006105    .421011
  7  H    -.001032   -.045413    .006058    .367001   -.006587   -.033159
  8  H     .000000    .000752   -.000101   -.000176   -.000046    .000004
  9  O     .304004   -.000768    .000008   -.012441    .000016    .009121
 10  H    -.022526   -.000172    .000004    .000758    .000002   -.000091
 11  O     .000000   -.012418    .009354   -.000788    .002367    .000014
 12  H     .000000   -.002870   -.001212    .009210   -.000975   -.000063
              7          8          9         10         11         12
  1  H    -.001032    .000000    .304004   -.022526    .000000    .000000
  2  N    -.045413    .000752   -.000768   -.000172   -.012418   -.002870
  3  H     .006058   -.000101    .000008    .000004    .009354   -.001212
  4  N     .367001   -.000176   -.012441    .000758   -.000788    .009210
  5  H    -.006587   -.000046    .000016    .000002    .002367   -.000975
  6  H    -.033159    .000004    .009121   -.000091    .000014   -.000063
  7  H     .434566    .000002    .002536   -.000047    .000018   -.000094
  8  H     .000002    .382138    .000000    .000000    .304666   -.022570
  9  O     .002536    .000000   8.080301    .304587    .000000    .000000
 10  H    -.000047    .000000    .304587    .382150    .000000    .000000
 11  O     .000018    .304666    .000000    .000000   8.079946    .304087
 12  H    -.000094   -.022570    .000000    .000000    .304087    .358864
 Total atomic charges:
              1
  1  H     .355680
  2  N    -.562285
  3  H     .283801
  4  N    -.561958
  5  H     .274608
  6  H     .282327
  7  H     .276150
  8  H     .335332
  9  O    -.687363
 10  H     .335334
 11  O    -.687246
 12  H     .355620
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N    -.003876
  3  H     .000000
  4  N    -.003481
  5  H     .000000
  6  H     .000000
  7  H     .000000
  8  H     .000000
  9  O     .003651
 10  H     .000000
 11  O     .003706
 12  H     .000000
 Sum of Mulliken charges=    .00000
 Electronic spatial extent (au):  <R**2>=   750.3259
 Charge=      .0000 electrons
 Dipole moment (Debye):
    X=     -.0501    Y=     -.0559    Z=    -1.4886  Tot=     1.4905
 Quadrupole moment (Debye-Ang):
   XX=   -15.9451   YY=   -26.2103   ZZ=   -21.9647
   XY=    -7.1604   XZ=      .2269   YZ=      .0694
 Octapole moment (Debye-Ang**2):
  XXX=    -1.8625  YYY=     -.0882  ZZZ=    -1.2465  XYY=      .0961
  XXY=    -1.0726  XXZ=   -30.9440  XZZ=      .2190  YZZ=     -.0671
  YYZ=     -.2211  XYZ=      .4618
 Hexadecapole moment (Debye-Ang**3):
 XXXX=  -494.4446 YYYY=   -68.5317 ZZZZ=   -29.0548 XXXY=   -89.2459
 XXXZ=     2.2774 YYYX=    -5.6278 YYYZ=      .0966 ZZZX=     -.0043
 ZZZY=      .1389 XXYY=  -114.0792 XXZZ=  -103.2923 YYZZ=   -14.7769
 XXYZ=      .4379 YYXZ=      .1253 ZZXY=     -.2266
 N-N= 1.317897211002D+02 E-N=-8.861067664650D+02  KE= 2.626299389371D+02
 Breneman (CHELPG) radii used.
 Generate Potential Derived Charges using the Breneman model, NDens= 1.
 Grid spacing=  .300 Box extension= 2.800
 NStep X,Y,Z=   44     25     26   Total possible points=       28600
 Number of Points to Fit=    9820

 **********************************************************************

            Electrostatic Properties Using The SCF Density

 **********************************************************************

       Atomic Center    1 is at  -2.589507   .830602   .134781
       Atomic Center    2 is at    .170579   .677452   .115468
       Atomic Center    3 is at    .788564   .824487  -.677458
       Atomic Center    4 is at   -.167675  -.660930   .125373
       Atomic Center    5 is at    .749098   .849288   .931813
       Atomic Center    6 is at   -.768996  -.823710  -.677104
       Atomic Center    7 is at   -.763422  -.816689   .932627
       Atomic Center    8 is at   3.632218  -.212788  -.709519
       Atomic Center    9 is at  -2.954292  -.037146  -.067530
       Atomic Center   10 is at  -3.651532   .151382  -.701131
       Atomic Center   11 is at   2.954318   .025202  -.071593
       Atomic Center   12 is at   2.583036  -.822669   .193086
    9820 points will be used for fitting atomic charges
 Fitting point charges to eletrostatic potential
 Charges from ESP fit, RMS=    .00394 RRMS=    .23420:
 Charge=    .00000 Dipole=     -.0472     -.0502    -1.4202 Tot=     1.4218
              1
  1  H     .412348
  2  N    -.883854
  3  H     .442549
  4  N    -.880969
  5  H     .459230
  6  H     .440270
  7  H     .459243
  8  H     .422077
  9  O    -.851532
 10  H     .421134
 11  O    -.851036
 12  H     .410539
 -----------------------------------------------------------------

              Electrostatic Properties (Atomic Units)

 -----------------------------------------------------------------
    Center     Electric         -------- Electric Field --------
               Potential          X             Y             Z
 -----------------------------------------------------------------
    1 Atom     -1.014732
    2 Atom    -18.362495
    3 Atom     -1.097018
    4 Atom    -18.362546
    5 Atom     -1.095411
    6 Atom     -1.096954
    7 Atom     -1.095659
    8 Atom     -1.012501
    9 Atom    -22.313104
   10 Atom     -1.012189
   11 Atom    -22.313457
   12 Atom     -1.015098
 -----------------------------------------------------------------
 1\1\GINC-CEDRO\SP\RHF\6-31G(d,p)\H8N2O2\ \10-Apr-1900\0\\#N RHF/6-31G*
 * POP=CHELPG DENSITY=CURRENT\\hidrazina, 2 moleculas de agua\\0,1\H\N,
 1,2.7644\H,2,1.016,1,127.21\N,2,1.3805,1,78.99,3,256.73,0\H,2,1.0152,1
 ,123.64,3,153.13,0\H,4,1.0159,2,107.14,1,56.31,0\H,4,1.0153,2,107.35,1
 ,304.15,0\H,3,3.0271,2,122.01,1,199.54,0\O,1,0.9628,2,109.08,3,89.94,0
 \H,9,0.9608,1,103.69,2,224.63,0\O,8,0.9608,3,41.,2,336.83,0\H,11,0.962
 7,8,103.68,3,100.4,0\\Version=IBM-RS6000-G94RevB.3\HF=-263.2285787\RMS
 D=2.428e-05\Dipole=0.5657517,-0.1535133,-0.0143593\PG=C01 [X(H8N2O2)]\
 \@


 IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL 
 QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS.

                    -- EYRING, WALTER, & KIMBALL, 1944
 Job cpu time:  0 days  0 hours  4 minutes   .9 seconds.
 File lengths (MBytes):  RWF=   11 Int=    0 D2E=    0 Chk=    1 Scr=    1
 Normal termination of Gaussian 94
 Mon Apr 10 14:25:38 EST 2000
