Subject: R: Re: CCL:problem of Gd-complexes with Gaussian03

From: dario longo <dario.longo<<at>>unito.it>
Date: Fri, 14 May 2004 10:04:59 +0200 (CEST)

gaussian wrote:
>Dr. Longo,
>I can't identify your site.  This was included with Rev. B.05,
>which revision do you have?

dear guassian,
i'm a PhD student at University of Turin, Italy,
Department of Chemistry IFM. We have a site license unito
and we work with g03 Rev.B.05

Dear CCL, I tried to perform geometry optimization
of Gd-complexes with ECP of Dolg and Stoll and I tried to force it
by specifying Guess = Core (as suggested by gaussian) but with
gaussian03revB05 after the first cycle I still obtain the follow error:

Leave Link  302 at Thu May 13 17:56:17 2004, MaxMem=    6291456 cpu:       2.3
(Enter /opt/gaussian/g03/l303.exe)
DipDrv:  MaxL=1.
Leave Link  303 at Thu May 13 17:56:18 2004, MaxMem=    6291456 cpu:       
0.1
(Enter /opt/gaussian/g03/l401.exe)
Odd number of core electrons in MinBas.
Error termination via Lnk1e in /opt/gaussian/g03/l401.exe at Thu May 13 
17:56:18 2004.
Job cpu time:  0 days  0 hours 49 minutes 22.0 seconds.
File lengths (MBytes):  RWF=     71 Int=      0 D2E=      0 Chk=     14 
Scr=      1

this is the file.com:

#P RHF/gen pseudo=read 5d 7f test guess=core opt gfp

cariche gd_dota rhf geom min

-1 1
N 1.643971 -1.252033 -0.976609
N -1.271029 -1.647033 -1.009609
N -1.644029 1.251967 -0.977609
N 1.270971 1.646967 -1.009609
O 2.223971 -0.005033 1.425391
O -0.173029 -2.218033 1.446391
O -2.224029 0.004967 1.425391
O 0.172971 2.217967 1.446391
C 1.068971 -2.631033 -1.607609
C -0.338029 -2.376033 -2.157609
C -2.552029 -1.032033 -1.801609
C -2.202029 0.378967 -2.257609
C -1.069029 2.630967 -1.607609
C 0.337971 2.375967 -2.157609
C 2.551971 1.031967 -1.801609
C 2.202971 -0.378033 -2.257609
C 3.448971 -0.705033 1.007391
C 3.077971 -1.704033 -0.120609
C -1.050029 -3.357033 1.090391
C -1.933029 -2.955033 -0.113609
C -3.449029 0.704967 1.006391
C -3.078029 1.703967 -0.120609
C 1.049971 3.356967 1.091391
C 1.932971 2.954967 -0.112609
O 4.583971 -0.471033 1.405391
O -1.061029 -4.464033 1.612391
O -4.584029 0.470967 1.405391
O 1.060971 4.463967 1.612391
H 1.762971 -2.949033 -2.393609
H 1.068971 -3.395033 -0.821609
H -0.313029 -1.705033 -3.022609
H -0.834029 -3.300033 -2.470609
H -2.776029 -1.698033 -2.642609
H -3.411029 -1.034033 -1.124609
H -3.067029 0.904967 -2.675609
H -1.415029 0.362967 -3.017609
H -1.763029 2.948967 -2.393609
H -1.069029 3.394967 -0.821609
H 0.833971 3.300967 -2.469609
H 0.313971 1.705967 -3.022609
H 3.410971 1.034967 -1.123609
H 2.775971 1.697967 -2.641609
H 3.066971 -0.905033 -2.674609
H 1.415971 -0.363033 -3.017609
H 3.881971 -1.769033 -0.858609
H 2.893971 -2.690033 0.320391
H -2.051029 -3.793033 -0.805609
H -2.913029 -2.638033 0.259391
H -3.882029 1.768967 -0.859609
H -2.894029 2.689967 0.320391
H 2.912971 2.637967 0.259391
H 2.050971 3.792967 -0.805609
Gd -0.000029 -0.000033 0.681391

C 0
3-21g
****
N 0
3-21g
****
O 0
3-21g
****
H 0
3-21g
****
Gd 0
S 3 1.0
7.925043 -0.152264
6.271759 0.493923
2.590913 -1.294553
S 1 1.0
0.642509 1.0
S 1 1.0
0.312826 1.0
S 1 1.0
0.058480 1.0
S 1 1.0
0.026924 1.0
P 3 1.0
5.205055 0.114143
3.111021 -0.442610
0.743765 1.166532
P 1 1.0
0.312702 1.0
P 1 1.0
0.094375 1.0
P 1 1.0
0.033614 1.0
D 3 1.0
2.534209 -0.039487
0.806732 0.390831
0.320355 0.701628
D 1 1.0
0.124207 1.0
D 1 1.0
0.048091 1.0
****

Gd
OPOT 3 53
D AND UP
1
2 1.26200 8.8497760
S-F
2
2 5.02602 139.6016199
2 2.51301 -6.8796943
P-F
2
2 4.3022 79.8738240
2 2.15113 0.9384190
D-F
2
2 3.0011 32.709729
2 1.5055 1.241952

Thanks,
Dario Longo

PhD student Dario Longo
Department of Chemistry IFM
University of Turin, Italy

dario.longo<<at>>unito.it

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