Subject: NBO failure

From: Michael Braeuer <[email-masked]>
Date: Wed, 19 May 99 21:07:56 METDST

Hi,

A successful SCF run gives the error message:

***************************************************
Sum of Mulliken charges=   0.00000
Electronic spatial extent (au):  <R**2>=  9272.9554
Charge=     0.0000 electrons
Dipole moment (Debye):
X=    -6.8834    Y=     1.3537    Z=    -8.1577  Tot=    10.7593
NBO cannot handle linearly dependant basis sets.
***************************************************

and does not print the NBO analysis. Then the job continued normally
until the end of the program.
In a serie of calculations this was the only one to fail.
Is it possible to go around this problem ?

Thank you very much in advance

Micha

The input goes as follows:

********************************
$RunGauss
#test RHF/6-31+G(d) pop=nboread scf=direct

A4 sessel conf b

0 1
1       -4.469366     .014238    1.428143
6       -4.535969    -.268026     .385380
7       -3.512264   -1.282258     .129578
6       -3.375457   -2.197685    1.262078
3       -1.794357    -.075212     .053909
7       -3.041367    1.581121    -.349843
6       -4.364591     .970805    -.492356
6       -2.928038    2.375475     .874803
6       -2.710391    2.403715   -1.507505
8        -.652438    -.058577    1.394366
6         .530473    -.339173    1.704714
6        1.497965    -.508346     .472489
6        2.018527     .896560     .115493
6        2.894112    1.526263    1.004801
6        3.354545    2.808693     .763803
6        2.955616    3.499740    -.373336
6        2.082028    2.892075   -1.256143
6        1.613645    1.605535   -1.009196
16         .494035   -1.309770    -.843219
6        1.709878   -1.677727   -2.144148
6        2.877684   -2.540302   -1.674829
8        1.013038    -.453218    2.802953
16        2.848795   -1.635049     .991411
6       -3.768473   -2.030806   -1.094997
1       -5.539290    -.672163     .235031
1       -4.497906     .699747   -1.532320
1       -5.155051    1.685066    -.254417
1       -1.719880    2.821873   -1.383207
1       -2.714454    1.799772   -2.407433
1       -3.415453    3.225797   -1.641626
1       -1.921186    2.758585     .964732
1       -3.628853    3.211961     .870755
1       -3.115992    1.766496    1.747363
1       -4.302390   -2.739900    1.457129
1       -2.592524   -2.914574    1.053376
1       -3.090743   -1.648219    2.148557
1       -3.810618   -1.369498   -1.951162
1       -2.964882   -2.736788   -1.260878
1       -4.708252   -2.583298   -1.043522
1        3.319250    4.494325    -.562508
1        4.024284    3.269765    1.468066
1        3.204356    1.010403    1.892432
1         .925243    1.166366   -1.704526
1        1.758913    3.411473   -2.1418460
1        2.074263    -.753811   -2.575980
1        1.142786   -2.194656   -2.910198
1        2.510719   -3.497117   -1.319483
6        3.713229   -1.871511    -.586942
1        4.106866    -.922479    -.935808
1        3.516452   -2.732763   -2.535459
1        4.563426   -2.497246    -.339361

$nbo reson bndidx $end

*********************************************
--
Michael Braeuer           http://www.uni-jena.de/chemie/anders/micha.htm
PhD Student               E-mail: [email-masked]
IOMC FSU Jena             Tel:     ++49/3641/948217
Humboldtstrasse 10        Fax:     ++49/3641/948212
07743 Jena
Germany