CCL:G: mixed type error
- From: Joseph Han <jhh3851{=}yahoo.com>
- Subject: CCL:G: mixed type error
- Date: Thu, 10 Nov 2011 10:06:25 -0800 (PST)
The error message listed below indicates that a problem happened earlier in
the output file. I would look higher in the output. It may be that
too many geometry optimization steps are being attempted.
However, I think that you are missing the pseudo keyword in our input file.
You haven't specified the LANL2 pseudopotential on Pd which can cause
problems.
Joseph
--- On Thu, 11/10/11, Yunus Kaya ykaya{:}uludag.edu.tr
<owner-chemistry-*-ccl.net> wrote:
> From: Yunus Kaya ykaya{:}uludag.edu.tr <owner-chemistry-*-ccl.net>
Subject: CCL:G: mixed type error
To: "Han, Joseph " <jhh3851-*-yahoo.com>
Date: Thursday, November 10, 2011, 8:56 AM
Sent to CCL by: "Yunus Kaya" [ykaya===uludag.edu.tr]
Dear CCLers,
my gjf file isthe below:
%chk=cis_palladyum
%mem=190MW
%nproc=4
# opt b3lyp geom=connectivity gen
Title Card Required
0 1
Pd
Cl 1
B1
Cl 1
B2 2
A1
N 1
B3 3
A2 2
D1
N 1
B4 4
A3 2
D2
H 4
B5 1
A4 5
D3
H 4
B6 1
A5 5
D4
H 5
B7 1
A6 4
D5
H 5
B8 1
A7 4
D6
B1
2.27001289
B2
2.26998758
B3
1.95600165
B4
1.95596578
B5
1.01996505
B6
1.01998424
B7
1.01999255
B8
1.01996653
A1 90.00052681
A2 179.42613604
A3 89.99998868
A4 109.47170267
A5 109.47060164
A6 109.47060956
A7 109.47044874
D1 -89.98310182
D2 179.42650317
D3 59.99984689
D4 -53.99773326
D5 180.00000000
D6 66.00479239
1 2 1.0 3 1.0 4 1.0 5 1.0
2
3
4 6 1.0 7 1.0
5 8 1.0 9 1.0
6
7
8
9
Pd 0
lanl2dz
****
N H Cl 0
3-21g
****
my out files and figures in below:
Pd(NH2)2Cl2
cause the atoms to each other is entering?
please help me,what should I do?
I have this error reoccuring with a number of different calculations
sometimes at the beginning sometimes after a day or so calculation
time. Any help?
Error termination request processed by link 9999.
Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 10 16:07:29 2011.
Job cpu time: 0 days 0 hours 13 minutes 52.0 seconds.
File lengths (MBytes): RWF= 16 Int=
0 D2E= 0 Chk= 7 Scr=
1
Best regards
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border="0" ><tr><td valign="top"
style="font: inherit;">The error message listed below indicates
that a problem happened earlier in the output file. I would look
higher in the output. It may be that too many geometry optimization
steps are being attempted.<div><br></div><div>However, I
think that you are missing the pseudo keyword in our input file. You
haven't specified the LANL2 pseudopotential on Pd which can cause
problems.</div><div><br></div><div>Joseph</div><div><br><br>---
On <b>Thu, 11/10/11, Yunus Kaya ykaya{:}uludag.edu.tr
<i><owner-chemistry-*-ccl.net></i></b>
wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16,
255); margin-left: 5px; padding-left: 5px;"><br>From: Yunus Kaya
ykaya{:}uludag.edu.tr
<owner-chemistry-*-ccl.net><br>Subject: CCL:G: mixed type
error<br>To: "Han, Joseph "
<jhh3851-*-yahoo.com><br>Date: Thursday, November 10, 2011,
8:56
AM<br><br><div class="plainMail"><br>Sent to
CCL by: "Yunus Kaya" [ykaya===uludag.edu.tr]<br>Dear
CCLers,<br> <br>my gjf file isthe
below:<br><br>%chk=cis_palladyum<br>%mem=190MW<br>%nproc=4<br>#
opt b3lyp geom=connectivity gen<br><br>Title Card
Required<br><br>0 1<br> Pd<br> Cl
1
B1<br> Cl
1
B2 2
A1<br> N
1
B3 3
A2 2
D1<br> N
1
B4 4
A3 2
D2<br> H
4
B5 1
A4 5
D3<br> H
4
B6 1
A5 5
D4<br> H
5
B7 1
A6 4
D5<br> H
5
B8 1
A7 4
D6<br><br> B1
2.27001289<br> B2
2.26998758<br> B3
1.95600165<br> B4
1.95596578<br> B5
1.01996505<br> B6
1.01998424<br> B7
1.01999255<br> B8
1.01996653<br> A1
90.00052681<br> A2
179.42613604<br> A3
89.99998868<br> A4
109.47170267<br> A5
109.47060164<br> A6
109.47060956<br> A7
109.47044874<br> D1
-89.98310182<br> D2
179.42650317<br> D3
59.99984689<br> D4
-53.99773326<br> D5
180.00000000<br> D6
66.00479239<br><br> 1 2 1.0 3 1.0 4 1.0 5 1.0<br>
2<br> 3<br> 4 6 1.0 7 1.0<br> 5 8 1.0 9 1.0<br>
6<br> 7<br> 8<br> 9<br><br>Pd
0<br>lanl2dz<br>****<br>N H Cl
0<br>3-21g<br>****<br><br>my out files and figures in
below: <br> <br>Pd(NH2)2Cl2<br><br>cause the atoms to
each other is entering?<br>please help me,what should I
do?<br><br>I have this error reoccuring with a number of different
calculations<br> sometimes at the beginning sometimes after a
day or so calculation<br> time. Any
help?<br> <br> Error termination
request processed by link 9999.<br> Error termination via Lnk1e in
C:\G03W\l9999.exe at Thu Nov 10 16:07:29 2011.<br> Job cpu time:
0 days 0 hours 13 minutes 52.0 seconds.<br> File lengths
(MBytes): RWF= 16
Int= 0 D2E= 0
Chk= 7 Scr=
1<br><br>Best regards<br><br><br><br>-= This
is
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