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/g94-12554.inp -scrdir=/work/gaussian/aline/
 Entering Link 1 = /usr/g94/l1.exe PID=     14236.
  
       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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 The following legend is applicable only to US Government
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 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
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 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
                   6-Apr-1900
 **********************************************
 %chk=benza
 -----------------------------------------
 #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;
 ---------------------------------
 metilhidrazina, Calculo de cargas
 ---------------------------------
 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     4     r5        2     a5        1     d5        0
 C     4     r6        2     a6        1     d6        0
 H     6     r7        4     a7        2     d7        0
 H     6     r8        4     a8        2     d8        0
 H     6     r9        4     a9        2     d9        0
       Variables:
  r2                    1.0146                   
  r3                    1.0123                   
  a3                  106.24                     
  r4                    1.3861                   
  a4                  105.78                     
  d4                  115.71                     
  r5                    1.0166                   
  a5                  105.57                     
  d5                   86.57                     
  r6                    1.4582                   
  a6                  115.62                     
  d6                  205.26                     
  r7                    1.1234                   
  a7                  114.66                     
  d7                  304.54                     
  r8                    1.1211                   
  a8                  107.05                     
  d8                  183.91                     
  r9                    1.1217                   
  a9                  109.43                     
  d9                   66.38                     
 ------------------------------------------------------------------------
                         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   1.014600(  1)
   3   3  H     2   1.012300(  2)   1  106.240(  9)
   4   4  N     2   1.386100(  3)   1  105.780( 10)   3  115.710( 16)   0
   5   5  H     4   1.016600(  4)   2  105.570( 11)   1   86.570( 17)   0
   6   6  C     4   1.458200(  5)   2  115.620( 12)   1  205.260( 18)   0
   7   7  H     6   1.123400(  6)   4  114.660( 13)   2  304.540( 19)   0
   8   8  H     6   1.121100(  7)   4  107.050( 14)   2  183.910( 20)   0
   9   9  H     6   1.121700(  8)   4  109.430( 15)   2   66.380( 21)   0
 ------------------------------------------------------------------------
                  Z-Matrix orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .000000     .000000     .000000
    2          7            .000000     .000000    1.014600
    3          1            .971908     .000000    1.297701
    4          7           -.578651    1.201811    1.391542
    5          1          -1.580243    1.028686    1.409366
    6          6           -.196063    1.700551    2.707305
    7          1           -.375187     .981307    3.551479
    8          1           -.795324    2.629529    2.893723
    9          1            .892350    1.971723    2.701569
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014600    .000000
  3  H    1.621306   1.012300    .000000
  4  N    1.927583   1.386100   1.964024    .000000
  5  H    2.354076   1.926448   2.753931   1.016600    .000000
  6  C    3.203095   2.407398   2.498602   1.458200   2.012959
  7  H    3.703611   2.745812   2.803060   2.180676   2.458262
  8  H    3.990062   3.328373   3.547509   2.083716   2.319938
  9  H    3.461569   2.744057   2.421749   2.114895   2.944966
              6          7          8          9
  6  C     .000000
  7  H    1.123400    .000000
  8  H    1.121100   1.823676    .000000
  9  H    1.121700   1.819319   1.821504    .000000
                           Interatomic angles:
       H1-N2-H3=106.24         H1-N2-N4=105.78         H3-N2-N4=108.9509
       N2-N4-H5=105.57         N2-N4-C6=115.62         H5-N4-C6=107.513 
       N4-C6-H7=114.66         N4-C6-H8=107.05         H7-C6-H8=108.6835
       N4-C6-H9=109.43         H7-C6-H9=108.2605       H8-C6-H9=108.6143
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 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          -1.946934     .193222    -.395612
    2          7          -1.197627    -.225845     .145069
    3          1          -1.085081   -1.167354    -.209395
    4          7           -.060321     .507267    -.155521
    5          1           -.063131    1.292353     .490317
    6          6           1.205999    -.195672     .013772
    7          1           1.367589    -.630486    1.036931
    8          1           2.022700     .543295    -.195491
    9          1           1.274497   -1.026953    -.736222
 ----------------------------------------------------------
 Rotational constants (GHZ):     40.9489204      9.5617319      8.4339400
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,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
    13 alpha electrons       13 beta electrons
       nuclear repulsion energy        84.4561109290 Hartrees.
 One-electron integrals computed using PRISM.
 The smallest eigenvalue of the overlap matrix is  6.450D-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) =  -150.203884099     A.U. after    6 cycles
             Convg  =     .3920D-04             -V/T =  2.0023
             S**2   =    .0000

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --  -15.56292 -15.56180 -11.25641  -1.28096  -1.04301
 Alpha  occ. eigenvalues --    -.87445   -.68472   -.62865   -.61852   -.53206
 Alpha  occ. eigenvalues --    -.52039   -.48369   -.32255
 Alpha virt. eigenvalues --     .22565    .26573    .27903    .30719    .31914
 Alpha virt. eigenvalues --     .33520    .39066    .48798    .76055    .77571
 Alpha virt. eigenvalues --     .78538    .92684    .95974    .96184   1.02211
 Alpha virt. eigenvalues --    1.05212   1.09130   1.12107   1.13266   1.15866
 Alpha virt. eigenvalues --    1.16980   1.17924   1.21497   1.33134   1.46651
 Alpha virt. eigenvalues --    1.57339   1.61610   1.64750   1.90400   1.98263
 Alpha virt. eigenvalues --    2.13161   2.23078   2.28533   2.33088   2.33917
 Alpha virt. eigenvalues --    2.36853   2.40376   2.43124   2.53307   2.55064
 Alpha virt. eigenvalues --    2.62921   2.66291   2.72476   2.74776   2.86651
 Alpha virt. eigenvalues --    2.93971   2.99968   3.01796   3.09868   3.19272
 Alpha virt. eigenvalues --    3.27358   3.30243   3.35380   3.48522   3.67620
 Alpha virt. eigenvalues --    3.69217   3.75721   3.83072   3.93175   4.25453
 Alpha virt. eigenvalues --    4.52359   4.87084
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .440009    .365771   -.030741   -.056252   -.000324    .005094
  2  N     .365771   6.776130    .359476    .130212   -.058435   -.055339
  3  H    -.030741    .359476    .445197   -.041918    .006521   -.008474
  4  N    -.056252    .130212   -.041918   6.938849    .367999    .276400
  5  H    -.000324   -.058435    .006521    .367999    .452743   -.041784
  6  C     .005094   -.055339   -.008474    .276400   -.041784   4.771324
  7  H    -.000345    .005127    .000138   -.052449   -.004880    .391585
  8  H    -.000208    .003803   -.000052   -.039388   -.003366    .406943
  9  H     .000174   -.001723    .004045   -.046421    .005382    .398024
              7          8          9
  1  H    -.000345   -.000208    .000174
  2  N     .005127    .003803   -.001723
  3  H     .000138   -.000052    .004045
  4  N    -.052449   -.039388   -.046421
  5  H    -.004880   -.003366    .005382
  6  C     .391585    .406943    .398024
  7  H     .642421   -.034134   -.044626
  8  H    -.034134    .566889   -.022806
  9  H    -.044626   -.022806    .600377
 Total atomic charges:
              1
  1  H     .276822
  2  N    -.525022
  3  H     .265807
  4  N    -.477032
  5  H     .276144
  6  C    -.143773
  7  H     .097162
  8  H     .122319
  9  H     .107574
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N     .017607
  3  H     .000000
  4  N    -.200889
  5  H     .000000
  6  C     .183282
  7  H     .000000
  8  H     .000000
  9  H     .000000
 Sum of Mulliken charges=    .00000
 Electronic spatial extent (au):  <R**2>=   189.5180
 Charge=      .0000 electrons
 Dipole moment (Debye):
    X=      .3354    Y=     -.3077    Z=     -.3331  Tot=      .5640
 Quadrupole moment (Debye-Ang):
   XX=   -18.1881   YY=   -17.9199   ZZ=   -22.0149
   XY=      .1251   XZ=     2.4571   YZ=     2.2826
 Octapole moment (Debye-Ang**2):
  XXX=    -6.1471  YYY=      .4560  ZZZ=     -.0764  XYY=    -2.3978
  XXY=     1.7760  XXZ=    -4.9635  XZZ=      .2463  YZZ=     -.1271
  YYZ=      .9028  XYZ=     -.6802
 Hexadecapole moment (Debye-Ang**3):
 XXXX=  -153.3914 YYYY=   -43.8889 ZZZZ=   -32.3845 XXXY=      .9429
 XXXZ=     8.0046 YYYX=     3.0117 YYYZ=     4.5256 ZZZX=     2.7318
 ZZZY=     2.1444 XXYY=   -32.9642 XXZZ=   -34.6469 YYZZ=   -13.1037
 XXYZ=      .3619 YYXZ=      .4514 ZZXY=     -.8526
 N-N= 8.445611092898D+01 E-N=-5.204417918981D+02  KE= 1.498578873034D+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=   33     28     25   Total possible points=       23100
 Number of Points to Fit=    7510

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

            Electrostatic Properties Using The SCF Density

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

       Atomic Center    1 is at  -1.946934   .193222  -.395612
       Atomic Center    2 is at  -1.197627  -.225845   .145069
       Atomic Center    3 is at  -1.085081 -1.167354  -.209395
       Atomic Center    4 is at   -.060321   .507267  -.155521
       Atomic Center    5 is at   -.063131  1.292353   .490317
       Atomic Center    6 is at   1.205999  -.195672   .013772
       Atomic Center    7 is at   1.367589  -.630486  1.036931
       Atomic Center    8 is at   2.022700   .543295  -.195491
       Atomic Center    9 is at   1.274497 -1.026953  -.736222
    7510 points will be used for fitting atomic charges
 Fitting point charges to eletrostatic potential
 Charges from ESP fit, RMS=    .00417 RRMS=    .31250:
 Charge=    .00000 Dipole=      .2913     -.3582     -.2976 Tot=      .5492
              1
  1  H     .358881
  2  N    -.783796
  3  H     .390750
  4  N    -.541625
  5  H     .392711
  6  C     .076968
  7  H     .040755
  8  H     .006573
  9  H     .058784
 -----------------------------------------------------------------

              Electrostatic Properties (Atomic Units)

 -----------------------------------------------------------------
    Center     Electric         -------- Electric Field --------
               Potential          X             Y             Z
 -----------------------------------------------------------------
    1 Atom     -1.078830
    2 Atom    -18.341837
    3 Atom     -1.068588
    4 Atom    -18.337982
    5 Atom     -1.083764
    6 Atom    -14.695521
    7 Atom     -1.129461
    8 Atom     -1.116360
    9 Atom     -1.120712
 -----------------------------------------------------------------
 1\1\GINC-PINHO\SP\RHF\6-31G(d,p)\C1H6N2\ \06-Apr-1900\0\\#N RHF/6-31G*
 * POP=CHELPG DENSITY=CURRENT\\metilhidrazina, Calculo de cargas\\0,1\H
 \N,1,1.0146\H,2,1.0123,1,106.24\N,2,1.3861,1,105.78,3,115.71,0\H,4,1.0
 166,2,105.57,1,86.57,0\C,4,1.4582,2,115.62,1,205.26,0\H,6,1.1234,4,114
 .66,2,304.54,0\H,6,1.1211,4,107.05,2,183.91,0\H,6,1.1217,4,109.43,2,66
 .38,0\\Version=IBM-RS6000-G94RevB.3\HF=-150.2038841\RMSD=3.920e-05\Dip
 ole=0.1577263,0.1354264,0.0776101\PG=C01 [X(C1H6N2)]\\@


 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 20.8 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    1 Scr=    1
 Normal termination of Gaussian 94
 Thu Apr 6 15:35:02 EST 2000
