Subject: Re: CCL:NBO failure

From: "Jim Kress" <[email-masked]>
Date: Wed, 19 May 1999 17:46:05 -0400

Which version of Gaussian are you using?

Jim

Check out my web site http://www.kressworks.com/
It'll blow your mind (politically), stimulate your senses (artistically)
and provide scientific insights that boggle the mind!!

-----Original Message-----
From: Michael Braeuer <[email-masked]>
To: chemistry list <[email-masked]>
Date: Wednesday, May 19, 1999 3:28 PM
Subject: CCL:NBO failure

>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
>
>-= This is automatically added to each message by mailing script =-
>[email-masked] -- To Everybody    |   [email-masked] -- To
Admins
>[email-masked] -- HELP CHEMISTRY or HELP SEARCH
>[email-masked] -- archive search    |    Gopher: gopher.ccl.net
70
>Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan:
[email-masked]