Subject: AIM in G98

From: Yubo Fan <[email-masked]>
Date: Sat, 24 Feb 2001 21:54:41 +0000

Hi, everyone,

I always cannot use AIM in G98 to analyze bond order in a little bit
more complicated molecules. One input file and tail of the output file
are listed below. Would you please give me some advice to solve this
problem and run the jobs successfully?

input file:
%mem=128MB
%Chk=C:\test\NiSCHEtT.chk
#P B3LYP/gen Pseudo=cards Geom=CheckPoint Guess=Read
Density=Current AIM=All

Ni(S2C2H2)2Ethylene (Twist conformation)

0 1

  Ni 0
 S    3 1.00
  0.7620000000D+01 -0.4082550000D+00
  0.2294000000D+01  0.7455308000D+00
  0.8760000000D+00  0.5325721000D+00
 S    4 1.00
  0.7620000000D+01  0.1872591000D+00
  0.2294000000D+01 -0.3966964000D+00
  0.8760000000D+00 -0.4954003000D+00
  0.1153000000D+00  0.1084434000D+01
 S    1 1.00
  0.3960000000D-01  0.1000000000D+01
 P    3 1.00
  0.2366000000D+02 -0.4815580000D-01
  0.2893000000D+01  0.6258473000D+00
  0.9435000000D+00  0.4715158000D+00
 P    4 1.00
  0.2366000000D+02  0.7131470000D-02
  0.2893000000D+01 -0.1089909500D+00
  0.9435000000D+00 -0.4615260000D-01
  0.8400000000D-01  0.8025519700D+00
 P    1 1.00
  0.2400000000D-01  0.1000000000D+01
 D    4 1.00
  0.4272000000D+02  0.3726990000D-01
  0.1176000000D+02  0.1956103000D+00
  0.3817000000D+01  0.4561273000D+00
  0.1169000000D+01  0.5621587000D+00
 D    1 1.00
  0.2836000000D+00  0.1000000000D+01
 ****
C H S 0
6-31G*
****

Ni 0
lanl2dz

Tail of output file:
 I. ATTRACTORS

 -------------------------------------------------------------------------------

 Attr.     Cartesian Coordinates          Nucleus               Density
          X          Y          Z       (Distance)        Total
Spin
 -------------------------------------------------------------------------------

   1   0.000000   0.000000   0.925125  Ni (0.000000)  *Divergence*
*Divergence*
   2  -0.000001   3.029917  -2.032474  S  (0.000001)   0.25060E+04
0.00000E+00
   3  -1.964879   2.595417   3.615857  S  (0.000001)   0.25061E+04
0.00000E+00
   4   0.000001  -3.029917  -2.032474  S  (0.000001)   0.25060E+04
0.00000E+00
   5   1.964879  -2.595417   3.615857  S  (0.000001)   0.25061E+04
0.00000E+00
   6  -2.574173   4.928011  -1.046282  C  (0.000004)   0.11811E+03
0.00000E+00
   7  -3.147569   4.784186   1.442081  C  (0.000001)   0.11818E+03
0.00000E+00
   8   2.574173  -4.928011  -1.046282  C  (0.000004)   0.11811E+03
0.00000E+00
   9   3.147569  -4.784186   1.442081  C  (0.000001)   0.11818E+03
0.00000E+00
  10  -3.203428   6.399888  -2.268959  H  (0.035664)   0.41899E+00
0.00000E+00
  11  -4.420166   6.154818   2.217013  H  (0.035522)   0.42202E+00
0.00000E+00
  12   3.203428  -6.399888  -2.268959  H  (0.035664)   0.41899E+00
0.00000E+00
  13   4.420166  -6.154818   2.217013  H  (0.035522)   0.42202E+00
0.00000E+00
  14  -0.869351   1.158493  -4.877863  C  (0.000003)   0.11812E+03
0.00000E+00
  15   0.869351  -1.158493  -4.877863  C  (0.000003)   0.11812E+03
0.00000E+00
  16  -2.828801   0.633741  -4.768791  H  (0.035706)   0.42004E+00
0.00000E+00
  17  -0.564544   2.288812  -6.537854  H  (0.035256)   0.42235E+00
0.00000E+00
  18   2.828801  -0.633741  -4.768791  H  (0.035706)   0.42004E+00
0.00000E+00
  19   0.564544  -2.288812  -6.537854  H  (0.035256)   0.42235E+00
0.00000E+00
 -------------------------------------------------------------------------------

 II. CRITICAL POINTS ON ATTRACTOR INTERACTION LINES

 -------------------------------------------------------------------------------

 Line  Attractors       Cartesian Coordinates                   Density
          A   B        X          Y          Z            Total
Spin
 -------------------------------------------------------------------------------

    1     2   1    -0.005565   1.348477  -0.412409     0.75266E-01
0.00000E+00
    2     3   1    -0.887620   1.205292   2.141234     0.78268E-01
0.00000E+00
    3     4   1     0.005565  -1.348477  -0.412409     0.75266E-01
0.00000E+00
    4     5   1     0.887620  -1.205292   2.141234     0.78268E-01
0.00000E+00
    5     6   2    -1.419226   4.046907  -1.535451     0.19399E+00
0.00000E+00
    6     7   3    -2.521763   3.639626   2.560977     0.19973E+00
0.00000E+00
    7     7   6    -2.845959   4.840924   0.194312     0.33228E+00
0.00000E+00
    8     8   4     1.419226  -4.046907  -1.535451     0.19399E+00
0.00000E+00
    9     9   5     2.521763  -3.639626   2.560977     0.19973E+00
0.00000E+00
   10     9   8     2.845959  -4.840924   0.194312     0.33228E+00
0.00000E+00
   11    10   6    -2.981231   5.889433  -1.854715     0.27469E+00
0.00000E+00
   12    11   7    -3.985750   5.685232   1.957226     0.27646E+00
0.00000E+00
   13    12   8     2.981231  -5.889433  -1.854715     0.27469E+00
0.00000E+00
   14    13   9     3.985750  -5.685232   1.957226     0.27646E+00
0.00000E+00
   15    14   2    -0.485533   2.044772  -3.553082     0.16866E+00
0.00000E+00
   16    15   4     0.485533  -2.044772  -3.553082     0.16866E+00
0.00000E+00
   17    15  14     0.000000   0.000000  -4.857655     0.24385E+00
0.00000E+00
   18    16  14    -2.159609   0.810887  -4.799333     0.27551E+00
0.00000E+00
   19    17  14    -0.663543   1.902693  -5.963479     0.27514E+00
0.00000E+00
   20    18  15     2.159609  -0.810887  -4.799333     0.27551E+00
0.00000E+00
   21    19  15     0.663543  -1.902693  -5.963479     0.27514E+00
0.00000E+00
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------

 Line        Density     Ellipticity      Hessian eigenvalues and
eigenvectors
            Laplacian                      Eig          X
Y         Z
 -------------------------------------------------------------------------------

    1       0.2900E+00    0.4240E-01   -0.7535E-01  -0.99939  -0.02120
0.02773
                                       -0.7229E-01  -0.00495  -0.70026
-0.71387
                                        0.4377E+00   0.03455  -0.71357
0.69973
    2       0.2432E+00    0.5070E-01   -0.8275E-01  -0.46101   0.47121
-0.75195
                                       -0.7875E-01   0.77390   0.62812
-0.08086
                                        0.4047E+00   0.43421  -0.61922
-0.65424
    3       0.2900E+00    0.4240E-01   -0.7535E-01   0.99939   0.02120
0.02773
                                       -0.7229E-01   0.00495   0.70026
-0.71387
                                        0.4377E+00  -0.03455   0.71357
0.69973
    4       0.2432E+00    0.5070E-01   -0.8275E-01   0.46101  -0.47121
-0.75195
                                       -0.7875E-01  -0.77390  -0.62812
-0.08086
                                        0.4047E+00  -0.43421   0.61922
-0.65424
    5      -0.3364E+00    0.1121E+00   -0.3006E+00   0.14848  -0.29533
0.94379
                                       -0.2703E+00   0.61481   0.77508
0.14582
                                        0.2344E+00  -0.77458   0.55859
0.29665
    6      -0.3919E+00    0.1750E+00   -0.2846E+00   0.55565  -0.42263
-0.71599
                                       -0.2422E+00   0.75131   0.62404
0.21470
                                        0.1349E+00   0.35607  -0.65723
0.66428
    7      -0.9340E+00    0.3667E+00   -0.6942E+00  -0.61766   0.78030
-0.09808
                                       -0.5079E+00   0.75300   0.62276
0.21252
                                        0.2681E+00   0.22691   0.05741
-0.97222
    8      -0.3364E+00    0.1121E+00   -0.3006E+00  -0.14848   0.29533
0.94379
                                       -0.2703E+00  -0.61481  -0.77508
0.14582
                                        0.2344E+00   0.77458  -0.55859
0.29665
    9      -0.3919E+00    0.1750E+00   -0.2846E+00  -0.55565   0.42263
-0.71599
                                       -0.2422E+00  -0.75131  -0.62404
0.21470
                                        0.1349E+00  -0.35607   0.65723
0.66428
   10      -0.9340E+00    0.3667E+00   -0.6942E+00   0.61766  -0.78030
-0.09808
                                       -0.5079E+00  -0.75300  -0.62276
0.21252
                                        0.2681E+00  -0.22691  -0.05741
-0.97222
   11      -0.9535E+00    0.4784E-01   -0.7456E+00   0.67293  -0.26519
-0.69054
                                       -0.7116E+00   0.66700   0.62115
0.41144
                                        0.5038E+00   0.31982  -0.73746
0.59487
   12      -0.9778E+00    0.7454E-02   -0.7512E+00  -0.19878   0.32318
-0.92523
                                       -0.7456E+00   0.75136   0.65640
0.06785
                                        0.5190E+00   0.62924  -0.68169
-0.37330
   13      -0.9535E+00    0.4784E-01   -0.7456E+00  -0.67293   0.26519
-0.69054
                                       -0.7116E+00  -0.66700  -0.62115
0.41144
                                        0.5038E+00  -0.31982   0.73746
0.59487
   14      -0.9778E+00    0.7454E-02   -0.7512E+00   0.19878  -0.32318
-0.92523
                                       -0.7456E+00  -0.75136  -0.65640
0.06785
                                        0.5190E+00  -0.62924   0.68169
-0.37330
   15      -0.2483E+00    0.7428E-01   -0.2538E+00   0.85214  -0.51640
0.08480
                                       -0.2362E+00  -0.46045  -0.66284
0.59045
                                        0.2417E+00  -0.24870  -0.54219
-0.80261
   16      -0.2483E+00    0.7428E-01   -0.2538E+00  -0.85214   0.51640
0.08480
                                       -0.2362E+00   0.46045   0.66284
0.59045
                                        0.2417E+00   0.24870   0.54219
-0.80261
   17      -0.5502E+00    0.9471E-02   -0.4450E+00   0.00000   0.00000
-1.00000
                                       -0.4408E+00  -0.80700  -0.59055
0.00000
                                        0.3356E+00  -0.59055   0.80700
0.00000
   18      -0.9543E+00    0.7519E-02   -0.7383E+00   0.14939  -0.67812
-0.71961
                                       -0.7328E+00  -0.21308   0.68860
-0.69313
                                        0.5168E+00   0.96555   0.25688
-0.04163
   19      -0.9490E+00    0.9484E-02   -0.7356E+00   0.14624   0.80988
0.56808
                                       -0.7287E+00  -0.97924   0.19999
-0.03303
                                        0.5153E+00  -0.14036  -0.55146
0.82231
   20      -0.9543E+00    0.7519E-02   -0.7383E+00  -0.14939   0.67812
-0.71961
                                       -0.7328E+00   0.21308  -0.68860
-0.69313
                                        0.5168E+00  -0.96555  -0.25688
-0.04163
   21      -0.9490E+00    0.9484E-02   -0.7356E+00  -0.14624  -0.80988
0.56808
                                       -0.7287E+00   0.97924  -0.19999
-0.03303
                                        0.5153E+00   0.14036   0.55146
0.82231
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------

 Line  Buckling  Distance to attractor A    Distance to attractor B
Angle dev.
                  Arc     Line    Differ.    Arc     Line    Differ.
A     B
 -------------------------------------------------------------------------------

    1   0.0162  2.33523  2.33493  0.00030  1.90242  1.89932  0.00310
0.73  7.11
    2   0.0256  2.29601  2.29509  0.00092  1.93520  1.92861  0.00659
1.06 10.69
    3   0.0162  2.33523  2.33493  0.00030  1.90242  1.89932  0.00310
0.73  7.11
    4   0.0256  2.29601  2.29509  0.00092  1.93520  1.92861  0.00659
1.06 10.69
    5   0.0461  1.53371  1.53282  0.00089  1.81554  1.81535  0.00018
3.97  1.88
    6   0.0170  1.71869  1.71860  0.00009  1.58534  1.58533  0.00002
1.07  0.54
    7   0.0207  1.28526  1.28496  0.00030  1.27345  1.27300  0.00045
2.32  2.78
    8   0.0461  1.53371  1.53282  0.00089  1.81554  1.81535  0.00018
3.97  1.88
    9   0.0170  1.71869  1.71860  0.00009  1.58534  1.58533  0.00002
1.07  0.54
   10   0.0207  1.28526  1.28496  0.00030  1.27345  1.27300  0.00045
2.32  2.78
   11   0.0095  0.69393  0.69393  0.00000  1.32107  1.32045  0.00061
0.73  2.61
   12   0.0050  0.69045  0.69045  0.00000  1.33438  1.33409  0.00028
0.27  1.64
   13   0.0095  0.69393  0.69393  0.00000  1.32107  1.32045  0.00061
0.73  2.61
   14   0.0050  0.69045  0.69045  0.00000  1.33438  1.33409  0.00028
0.27  1.64
   15   0.0256  1.63958  1.63947  0.00011  1.87622  1.87577  0.00045
0.93  1.36
   16   0.0256  1.63958  1.63947  0.00011  1.87622  1.87577  0.00045
0.93  1.36
   17   0.0202  1.44903  1.44855  0.00048  1.44903  1.44855  0.00048
2.60  2.60
   18   0.0070  0.69292  0.69292  0.00000  1.33889  1.33857  0.00033
0.49  1.88
   19   0.0073  0.69914  0.69914  0.00000  1.33250  1.33220  0.00030
0.52  1.84
   20   0.0070  0.69292  0.69292  0.00000  1.33889  1.33857  0.00033
0.49  1.88
   21   0.0073  0.69914  0.69914  0.00000  1.33250  1.33220  0.00030
0.52  1.84
 -------------------------------------------------------------------------------

 II-1. RING POINTS

 -------------------------------------------------------------------------------

 Ring                     Cartesian Coordinates          Attractors
                         X          Y          Z
 -------------------------------------------------------------------------------

   1 ( 5-membered)    0.000000   0.000000  -2.414349       1   4  15
14   2
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------

 Ring                Density              Hessian eigenvalues and
eigenvectors
               Total         Spin          Eig          X
Y         Z
 -------------------------------------------------------------------------------

    1       0.1920E-01    0.0000E+00   -0.1076E-01   0.99033   0.13875
0.00000
                                        0.3626E-01   0.00000   0.00000
-1.00000
                                        0.6343E-01  -0.13875   0.99033
0.00000
 -------------------------------------------------------------------------------

 II-2. CAGE POINTS

 -------------------------------------------------------------------------------

 Cage                     Cartesian Coordinates            Rings
                         X          Y          Z
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------

 Cage                Density              Hessian eigenvalues and
eigenvectors
               Total         Spin          Eig          X
Y         Z
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------

  19 attractors -  21 bond point(s) +   1 ring point(s) -   0 cage
point(s) = *

 The Hopf-Poincare condition cannot be satisfied.
 Apparently some critical points are missing. Abort!
 Error termination via Lnk1e in C:\G98W\l609.exe.
 Job cpu time:  0 days  0 hours  2 minutes 26.0 seconds.
 File lengths (MBytes):  RWF=   28 Int=    0 D2E=    0 Chk=    3 Scr=
1

Thanks in advance

Yubo

--
============================================================
Yubo Fan                   Email: [email-masked]
Department of Chemistry    Tel:   1-979-845-7222
Texas A&M University
College Station, TX 77843
============================================================