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/g94-13328.inp -scrdir=/work/gaussian/aline/
 Entering Link 1 = /usr/g94/l1.exe PID=     13168.
  
       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
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
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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=hidra
 -----------------------------------------
 #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
 O     1     r2
 H     2     r3        1     a3
 N     3     r4        2     a4        1     d4        0
 N     4     r5        3     a5        2     d5        0
 H     4     r6        3     a6        2     d6        0
 H     4     r7        3     a7        2     d7        0
 H     5     r8        4     a8        3     d8        0
 H     5     r9        4     a9        3     d9        0
       Variables:
  r2                    0.9608                   
  r3                    0.9626                   
  a3                  103.8                      
  r4                    2.7881                   
  a4                  107.6                      
  d4                  185.58                     
  r5                    1.3795                   
  a5                   79.05                     
  d5                  358.31                     
  r6                    1.0139                   
  a6                  124.29                     
  d6                  102.01                     
  r7                    1.0139                   
  a7                  125.37                     
  d7                  254.66                     
  r8                    1.0158                   
  a8                  107.28                     
  d8                   55.83                     
  r9                    1.0156                   
  a9                  107.26                     
  d9                  303.49                     
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H 
   2   2  O     1    .960800(  1)
   3   3  H     2    .962600(  2)   1  103.800(  9)
   4   4  N     3   2.788100(  3)   2  107.600( 10)   1  185.580( 16)   0
   5   5  N     4   1.379500(  4)   3   79.050( 11)   2  358.310( 17)   0
   6   6  H     4   1.013900(  5)   3  124.290( 12)   2  102.010( 18)   0
   7   7  H     4   1.013900(  6)   3  125.370( 13)   2  254.660( 19)   0
   8   8  H     5   1.015800(  7)   4  107.280( 14)   3   55.830( 20)   0
   9   9  H     5   1.015600(  8)   4  107.260( 15)   3  303.490( 21)   0
 ------------------------------------------------------------------------
                  Z-Matrix orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .000000     .000000     .000000
    2          8            .000000     .000000     .960800
    3          1            .934814     .000000    1.190412
    4          7           1.122596    -.258412    3.960153
    5          7           -.246335    -.234174    3.791448
    6          1           1.353936   -1.121692    4.438925
    7          1           1.361794     .487154    4.604287
    8          1           -.483539    -.978356    3.142004
    9          1           -.474286     .625191    3.300559
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960800    .000000
  3  H    1.513591    .962600    .000000
  4  N    4.124295   3.212961   2.788100    .000000
  5  N    3.806652   2.850980   2.866241   1.379500    .000000
  6  H    4.774452   3.897267   3.462180   1.013900   1.941077
  7  H    4.826102   3.920051   3.474790   1.013900   1.940902
  8  H    3.326136   2.438984   2.603385   1.940968   1.015800
  9  H    3.392565   2.467849   2.613263   1.940580   1.015600
              6          7          8          9
  6  H     .000000
  7  H    1.617341    .000000
  8  H    2.253633   2.773309    .000000
  9  H    2.773062   2.256092   1.611393    .000000
                           Interatomic angles:
       H1-O2-H3=103.8          O2-H3-N4=107.6          H3-N4-N5= 79.05  
       H3-N4-H6=124.29         N5-N4-H6=107.4052       H3-N4-H7=125.37  
       N5-N4-H7=107.3906       H6-N4-H7=105.8001       N4-N5-H8=107.28  
       N4-N5-H9=107.26         H8-N5-H9=104.9791
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 Deg. of freedom   21
 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          -2.819065    -.240083     .067257
    2          8          -1.879835    -.052342    -.008479
    3          1          -1.473038    -.924263    -.037940
    4          7           1.291741    -.566311    -.000961
    5          7            .857877     .743173     .004815
    6          1           1.873676    -.696621     .819017
    7          1           1.908664    -.677637    -.797834
    8          1            .236042     .851501     .800702
    9          1            .265070     .867806    -.810347
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.6940170      4.5793949      4.0973578
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    75 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.
    75 basis functions      126 primitive gaussians
    14 alpha electrons       14 beta electrons
       nuclear repulsion energy        82.6652614296 Hartrees.
 One-electron integrals computed using PRISM.
 The smallest eigenvalue of the overlap matrix is  7.866D-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) =  -187.201644768     A.U. after    6 cycles
             Convg  =     .5483D-04             -V/T =  2.0020
             S**2   =    .0000

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --  -20.56288 -15.55500 -15.54007  -1.34062  -1.26314
 Alpha  occ. eigenvalues --    -.98516   -.70174   -.69667   -.60758   -.57299
 Alpha  occ. eigenvalues --    -.54135   -.52977   -.49829   -.31771
 Alpha virt. eigenvalues --     .20900    .24628    .29634    .30453    .31896
 Alpha virt. eigenvalues --     .35522    .48171    .88421    .88488    .91185
 Alpha virt. eigenvalues --     .98702   1.01036   1.01854   1.06782   1.11657
 Alpha virt. eigenvalues --    1.13210   1.13959   1.16934   1.18142   1.24076
 Alpha virt. eigenvalues --    1.24957   1.27193   1.41955   1.48025   1.59750
 Alpha virt. eigenvalues --    1.67017   1.72985   1.80900   1.82764   1.93451
 Alpha virt. eigenvalues --    1.98464   2.10318   2.40062   2.42495   2.54619
 Alpha virt. eigenvalues --    2.56795   2.57152   2.57745   2.61043   2.62320
 Alpha virt. eigenvalues --    2.64025   2.74223   2.81412   2.87697   2.97175
 Alpha virt. eigenvalues --    2.99291   3.03782   3.08351   3.28598   3.31382
 Alpha virt. eigenvalues --    3.35978   3.39590   3.67279   3.70133   3.72231
 Alpha virt. eigenvalues --    3.74713   3.94453   4.02765   4.17452   4.24976
 Alpha virt. eigenvalues --    4.53071
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .381385    .304082   -.022051   -.000137    .000673    .000002
  2  O     .304082   8.080679    .303681   -.000773   -.011391    .000011
  3  H    -.022051    .303681    .360923    .007730   -.002462   -.000107
  4  N    -.000137   -.000773    .007730   6.816171    .107536    .360848
  5  N     .000673   -.011391   -.002462    .107536   6.810205   -.047377
  6  H     .000002    .000011   -.000107    .360848   -.047377    .447953
  7  H     .000002    .000011   -.000102    .360830   -.047580   -.031125
  8  H    -.000038    .005961   -.001013   -.044835    .367844   -.006185
  9  H    -.000033    .004828   -.000986   -.045373    .367944    .006304
              7          8          9
  1  H     .000002   -.000038   -.000033
  2  O     .000011    .005961    .004828
  3  H    -.000102   -.001013   -.000986
  4  N     .360830   -.044835   -.045373
  5  N    -.047580    .367844    .367944
  6  H    -.031125   -.006185    .006304
  7  H     .447976    .006265   -.006076
  8  H     .006265    .421975   -.032918
  9  H    -.006076   -.032918    .424750
 Total atomic charges:
              1
  1  H     .336115
  2  O    -.687091
  3  H     .354387
  4  N    -.561996
  5  N    -.545393
  6  H     .269674
  7  H     .269799
  8  H     .282945
  9  H     .281560
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  O     .003411
  3  H     .000000
  4  N    -.022523
  5  N     .019112
  6  H     .000000
  7  H     .000000
  8  H     .000000
  9  H     .000000
 Sum of Mulliken charges=    .00000
 Electronic spatial extent (au):  <R**2>=   304.0226
 Charge=      .0000 electrons
 Dipole moment (Debye):
    X=    -1.1674    Y=    -1.9131    Z=      .0955  Tot=     2.2432
 Quadrupole moment (Debye-Ang):
   XX=   -12.3850   YY=   -20.9766   ZZ=   -17.3461
   XY=     -.1061   XZ=     -.4184   YZ=     -.0811
 Octapole moment (Debye-Ang**2):
  XXX=   -23.3152  YYY=    -3.2984  ZZZ=      .0772  XYY=    -7.9953
  XXY=   -13.7820  XXZ=     1.0774  XZZ=     2.6229  YZZ=     -.0273
  YYZ=     -.0619  XYZ=     -.1779
 Hexadecapole moment (Debye-Ang**3):
 XXXX=  -168.6135 YYYY=   -62.3082 ZZZZ=   -21.7673 XXXY=      .2339
 XXXZ=    -4.0741 YYYX=    -1.2531 YYYZ=     -.1348 ZZZX=     -.1415
 ZZZY=     -.1586 XXYY=   -53.5260 XXZZ=   -44.6669 YYZZ=   -12.4763
 XXYZ=     -.2399 YYXZ=      .0165 ZZXY=    -1.9972
 N-N= 8.266526142965D+01 E-N=-6.071330418064D+02  KE= 1.868315809090D+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=   36     25     26   Total possible points=       23400
 Number of Points to Fit=    7823

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

            Electrostatic Properties Using The SCF Density

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

       Atomic Center    1 is at  -2.819065  -.240083   .067257
       Atomic Center    2 is at  -1.879835  -.052342  -.008479
       Atomic Center    3 is at  -1.473038  -.924263  -.037940
       Atomic Center    4 is at   1.291741  -.566311  -.000961
       Atomic Center    5 is at    .857877   .743173   .004815
       Atomic Center    6 is at   1.873676  -.696621   .819017
       Atomic Center    7 is at   1.908664  -.677637  -.797834
       Atomic Center    8 is at    .236042   .851501   .800702
       Atomic Center    9 is at    .265070   .867806  -.810347
    7823 points will be used for fitting atomic charges
 Fitting point charges to eletrostatic potential
 Charges from ESP fit, RMS=    .00453 RRMS=    .25754:
 Charge=    .00000 Dipole=    -1.0491    -1.9190      .0865 Tot=     2.1887
              1
  1  H     .421207
  2  O    -.847304
  3  H     .400992
  4  N    -.788731
  5  N    -.836202
  6  H     .392420
  7  H     .393622
  8  H     .430625
  9  H     .433371
 -----------------------------------------------------------------

              Electrostatic Properties (Atomic Units)

 -----------------------------------------------------------------
    Center     Electric         -------- Electric Field --------
               Potential          X             Y             Z
 -----------------------------------------------------------------
    1 Atom     -1.009672
    2 Atom    -22.309563
    3 Atom     -1.011126
    4 Atom    -18.346665
    5 Atom    -18.361317
    6 Atom     -1.080408
    7 Atom     -1.080585
    8 Atom     -1.094202
    9 Atom     -1.094153
 -----------------------------------------------------------------
 1\1\GINC-CEDRO\SP\RHF\6-31G(d,p)\H6N2O1\ \10-Apr-1900\0\\#N RHF/6-31G*
 * POP=CHELPG DENSITY=CURRENT\\hidrazina, 2 moleculas de agua\\0,1\H\O,
 1,0.9608\H,2,0.9626,1,103.8\N,3,2.7881,2,107.6,1,185.58,0\N,4,1.3795,3
 ,79.05,2,358.31,0\H,4,1.0139,3,124.29,2,102.01,0\H,4,1.0139,3,125.37,2
 ,254.66,0\H,5,1.0158,4,107.28,3,55.83,0\H,5,1.0156,4,107.26,3,303.49,0
 \\Version=IBM-RS6000-G94RevB.3\HF=-187.2016448\RMSD=5.483e-05\Dipole=0
 .6480962,0.0017907,-0.5990241\PG=C01 [X(H6N2O1)]\\@


 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  2 minutes  1.0 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    1 Scr=    1
 Normal termination of Gaussian 94
 Mon Apr 10 13:45:52 EST 2000
