Subject: Gaussian AIM Calculation Failure

From: "V.Venkatesan" <[email-masked]>
Date: Thu, 28 Feb 2002 09:49:42 -0500 (GMT)

HAI 
I am trying to perform an Atoms in Molecules analysis on quite a small
molecule (dimethoxymethane-B3LYP/6-31++G**) using Gaussian 94.
Unfortunately, the calculation bombs out with the message:
 **********************************************************************

        Properties of atoms in molecules using the SCF density.

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

 I. ATTRACTORS

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

-------------------------------------------------------------------------------
   1   4.130505   -.476845    .194551  C  ( .000005)    .11758E+03
.00000E+00
   2   1.614715   -.558569   -.718313  O  ( .000010)    .28990E+03
.00000E+00
   3    .049437   1.315179    .385209  C  ( .000006)    .11759E+03
.00000E+00
   4  -2.398134   1.087801   -.520545  O  ( .000010)    .28984E+03
.00000E+00
   5  -3.663983  -1.163077    .253213  C  ( .000005)    .11759E+03
.00000E+00
   6    .690561   3.177301   -.138876  H  ( .039163)    .44008E+00
.00000E+00
   7    .103250   1.110778   2.431796  H  ( .037508)    .43815E+00
.00000E+00
   8  -3.663849  -1.329676   2.287304  H  ( .038120)    .43277E+00
.00000E+00
   9  -5.570301  -1.001109   -.403137  H  ( .039758)    .43428E+00
.00000E+00
  10  -2.798330  -2.810052   -.556131  H  ( .039611)    .43252E+00
.00000E+00
  11   4.208662   -.782156   2.212897  H  ( .038039)    .43258E+00
.00000E+00
  12   5.024959   1.309062   -.231056  H  ( .038114)    .43269E+00
.00000E+00
  13   5.145607  -1.957823   -.737185  H  ( .039841)    .43326E+00
.00000E+00

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

 II. CRITICAL POINTS ON ATTRACTOR INTERACTION LINES

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

-------------------------------------------------------------------------------
    1     2   1     3.256872   -.479338   -.097775      .25743E+00
.00000E+00
    2     3   2      .620234    .659640    .012929      .26590E+00
.00000E+00
    3     4   3     -.785923   1.199318    .088428      .28336E+00
.00000E+00
    4     5   4    -3.199128   -.395092    .010638      .25150E+00
.00000E+00
    5     6   3      .470177   2.522798    .041728      .28938E+00
.00000E+00
    6     7   3      .083449   1.175462   1.705193      .28194E+00
.00000E+00
    7     8   5    -3.657837  -1.263358   1.556588      .27937E+00
.00000E+00
    8     9   5    -4.893078  -1.055459   -.170942      .28648E+00
.00000E+00
    9    10   5    -3.100697  -2.226752   -.270939      .28529E+00
.00000E+00
   10    11   1     4.172814   -.670408   1.488526      .27909E+00
.00000E+00
   11    12   1     4.696754    .671492   -.078745      .27945E+00
.00000E+00
   12    13   1     4.783788  -1.434115   -.408339      .28621E+00
.00000E+00

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

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

-------------------------------------------------------------------------------
    1       -.4811E+00     .1195E-01    -.4763E+00    .22836   -.77236
-.59272
                                        -.4707E+00    .24542    .63481
-.73266
                                         .4659E+00    .94214    .02184
.33452
    2       -.6338E+00     .1731E+00    -.5713E+00   -.76701   -.34732
-.53950
                                        -.4870E+00    .22926    .63697
-.73601
                                         .4245E+00   -.59927    .68822
.40894
    3       -.6032E+00     .1204E+00    -.6175E+00    .25879   -.84009
-.47674
                                        -.5511E+00    .23980    .53398
-.81078
                                         .5654E+00    .93570    .09550
.33964
    4       -.4695E+00     .1730E-01    -.4597E+00   -.72342    .18949
-.66390
                                        -.4519E+00   -.49520    .52765
.69019
                                         .4421E+00   -.48109   -.82806
.28787
    5       -.1072E+01     .2135E-01    -.8017E+00    .93906   -.33635
-.07100
                                        -.7849E+00    .14907    .21234
.96576
                                         .5151E+00   -.30976   -.91749
.24954
    6       -.9987E+00     .2408E-01    -.7658E+00   -.90058    .42997
.06389
                                        -.7477E+00    .43372    .89862
.06603
                                         .5148E+00   -.02902    .08718
-.99577
    7       -.9775E+00     .4502E-01    -.7514E+00    .49205    .86647
.08439
                                        -.7190E+00    .87052   -.49067
-.03784
                                         .4929E+00    .00862    .09209
-.99571
    8       -.1044E+01     .4374E-01    -.7850E+00    .21178    .88315
-.41858
                                        -.7521E+00   -.25364    .46328
.84914
                                         .4931E+00    .94383   -.07366
.32211
    9       -.1032E+01     .4270E-01    -.7805E+00    .64813    .57399
-.50047
                                        -.7486E+00   -.63657    .04765
-.76974
                                         .4969E+00   -.41798    .81748
.39627
   10       -.9743E+00     .4430E-01    -.7501E+00   -.98998   -.13814
.02942
                                        -.7182E+00   -.13193    .97883
.15645
                                         .4940E+00   -.05041    .15100
-.98725
   11       -.9776E+00     .4440E-01    -.7518E+00   -.81486    .30358
-.49381
                                        -.7198E+00    .36698   -.38925
-.84487
                                         .4940E+00   -.44870   -.86967
.20577
   12       -.1043E+01     .4136E-01    -.7838E+00   -.82596   -.26022
-.50008
                                        -.7527E+00   -.24622   -.63148
.73526
                                         .4932E+00   -.50712    .73043
.45750

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

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

-------------------------------------------------------------------------------
    1    .0346  1.75777  1.75728   .00050   .92129   .92125   .00004  4.07
2.53
    2    .0258   .94561   .94559   .00002  1.73480  1.73428   .00051  1.46
3.80
    3    .0402  1.72776  1.72699   .00077   .89413   .89405   .00008  4.96
3.27
    4    .0382   .92998   .92991   .00007  1.76780  1.76712   .00067  2.83
4.65
    5    .0056   .71384   .71384   .00000  1.32447  1.32414   .00033   .45
1.92
    6    .0079   .72975   .72975   .00000  1.32833  1.32779   .00054   .65
2.52
    7    .0088   .73374   .73374   .00000  1.30774  1.30724   .00050   .72
2.45
    8    .0033   .71798   .71798   .00000  1.30488  1.30467   .00021   .22
1.61
    9    .0038   .71624   .71624   .00000  1.31312  1.31279   .00033   .08
1.89
   10    .0081   .73382   .73382   .00000  1.30946  1.30906   .00040   .67
2.22
   11    .0080   .73309   .73308   .00000  1.30959  1.30920   .00039   .66
2.18
   12    .0027   .71647   .71646   .00000  1.30656  1.30638   .00018   .15
1.47

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

  13 attractors -  12 bond point(s) +   0 ring point(s) -   0 cage
point(s) = 1

 FATAL ERROR: TOO MANY INTEGRATION DOMAINS
 Error termination via Lnk1e in C:\G94W\l609.exe.
Can anyone suggest a cure?
*******************************************************************************
NAME:V.VENKATESAN
ADDRESS:MATERIALS CHEMISTRY DIVISION
        RADIOCHEMICAL LABORATORY
        INDIRA GANDHI CENTRE FOR ATOMIC RESEACH 
        KALPAKKAM-603102
        TAMILNADU
        INDIA 
E-MAIL ID:[email-masked]
*******************************************************************************