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/g94-14598.inp -scrdir=/work/gaussian/aline/
 Entering Link 1 = /usr/g94/l1.exe PID=      8776.
  
       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
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                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
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 Gaussian, Inc.
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 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 AM1
 ------
 1/30=1,38=1/1;
 2/12=2,17=6,18=5/2;
 3/5=2,11=9,12=1,25=1,30=1/1;
 4/5=3,11=1,20=5,24=1,35=1/1,2;
 6/7=2,8=2,9=2,10=2,19=1/1;
 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: VSTO-3G (5D, 7F)
 There are    24 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.
    24 basis functions       72 primitive gaussians
    15 alpha electrons       15 beta electrons
       nuclear repulsion energy        85.0182942727 Hartrees.
 Simple Huckel Guess.
 RHF-AM1 calculation of energy.
 MO and density RWFs will be updated.
 Closed-shell calculation:  15 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.06D+00 DiagD=T ESCF=    120.810539 Diff= 7.74D+00 RMSDP= 3.23D-01.
 It=  2 PL= 1.02D-01 DiagD=T ESCF=    -28.679468 Diff=-1.49D+01 RMSDP= 1.91D-02.
 It=  3 PL= 5.00D-02 DiagD=T ESCF=    -44.861420 Diff=-1.62D+00 RMSDP= 1.50D-02.
 It=  4 PL= 1.05D-02 DiagD=F ESCF=    -51.062434 Diff=-6.20D-01 RMSDP= 1.57D-03.
 It=  5 PL= 4.89D-03 DiagD=F ESCF=    -48.516087 Diff= 2.55D-01 RMSDP= 6.93D-04.
 It=  6 PL= 2.66D-03 DiagD=F ESCF=    -48.533325 Diff=-1.72D-03 RMSDP= 7.68D-04.
 It=  7 PL= 1.80D-04 DiagD=F ESCF=    -48.546499 Diff=-1.32D-03 RMSDP= 3.77D-05.
 It=  8 PL= 6.36D-05 DiagD=F ESCF=    -48.539621 Diff= 6.88D-04 RMSDP= 1.24D-05.
 It=  9 PL= 3.74D-05 DiagD=F ESCF=    -48.539628 Diff=-6.66D-07 RMSDP= 9.96D-06.
 It= 10 PL= 8.50D-06 DiagD=F ESCF=    -48.539631 Diff=-2.59D-07 RMSDP= 1.20D-06.
 It= 11 PL= 4.39D-06 DiagD=F ESCF=    -48.539630 Diff= 1.04D-07 RMSDP= 5.73D-07.
 Energy=    -.178383324667 NIter=  12.
 Dipole moment=  -.016163  -.017786  -.473946

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --   -1.35567  -1.33808  -1.32623  -1.00026   -.66843
 Alpha  occ. eigenvalues --    -.66806   -.65251   -.59089   -.55031   -.54959
 Alpha  occ. eigenvalues --    -.49575   -.48845   -.45853   -.45610   -.32573
 Alpha virt. eigenvalues --     .14075    .16173    .16596    .19706    .20252
 Alpha virt. eigenvalues --     .23004    .23032    .23711    .24971
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .578025    .000083   -.000036   -.000158   -.000030   -.000662
  2  N     .000083   4.679181    .258606    .230568    .258450   -.020319
  3  H    -.000036    .258606    .609907   -.020294   -.045203   -.004474
  4  N    -.000158    .230568   -.020294   4.679134   -.019736    .258526
  5  H    -.000030    .258450   -.045203   -.019736    .614850    .006654
  6  H    -.000662   -.020319   -.004474    .258526    .006654    .611027
  7  H    -.000809   -.019709    .006639    .258511   -.005532   -.045199
  8  H     .000000    .000118   -.000024    .000000    .000082    .000006
  9  O     .223748   -.000017    .000002   -.000351   -.000002    .000566
 10  H    -.040279    .000000    .000006    .000120    .000002   -.000020
 11  O     .000000   -.000353    .000600   -.000018    .000247    .000002
 12  H     .000000   -.000161   -.000667    .000085   -.000806   -.000038
              7          8          9         10         11         12
  1  H    -.000809    .000000    .223748   -.040279    .000000    .000000
  2  N    -.019709    .000118   -.000017    .000000   -.000353   -.000161
  3  H     .006639   -.000024    .000002    .000006    .000600   -.000667
  4  N     .258511    .000000   -.000351    .000120   -.000018    .000085
  5  H    -.005532    .000082   -.000002    .000002    .000247   -.000806
  6  H    -.045199    .000006    .000566   -.000020    .000002   -.000038
  7  H     .613746    .000002    .000275    .000087   -.000002   -.000029
  8  H     .000002    .591560    .000000    .000000    .222954   -.040285
  9  O     .000275    .000000   6.018092    .222935    .000000    .000000
 10  H     .000087    .000000    .222935    .591585    .000000    .000000
 11  O    -.000002    .222954    .000000    .000000   6.017992    .223751
 12  H    -.000029   -.040285    .000000    .000000    .223751    .578076
 Total atomic charges:
              1
  1  H     .240119
  2  N    -.386448
  3  H     .194938
  4  N    -.386388
  5  H     .191024
  6  H     .193931
  7  H     .192021
  8  H     .225586
  9  O    -.465249
 10  H     .225565
 11  O    -.465174
 12  H     .240075
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N    -.000486
  3  H     .000000
  4  N    -.000436
  5  H     .000000
  6  H     .000000
  7  H     .000000
  8  H     .000000
  9  O     .000435
 10  H     .000000
 11  O     .000487
 12  H     .000000
 Sum of Mulliken charges=    .00000
 1\1\GINC-PINHO\SP\RAM1\ZDO\H8N2O2\ \10-Apr-1900\0\\#N AM1\\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,8,0.960
 8,3,41.,2,336.83,0\H,11,0.9627,8,103.68,3,100.4,0\\Version=IBM-RS6000-
 G94RevB.3\HF=-0.1783833\RMSD=0.000e+00\Dipole=0.4578484,-0.1242455,-0.
 0118413\PG=C01 [X(H8N2O2)]\\@


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 THEN YOU'RE PART OF THE PRECIPITATE.
 Job cpu time:  0 days  0 hours  0 minutes  2.7 seconds.
 File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1
 Normal termination of Gaussian 94
 Mon Apr 10 14:11:44 EST 2000
