CCL:G: TDDFT IRIDIUM COMPLEXES

Hi, Enrico. There are a few problems. For the gen section, you should also specify the basis set for C, H, and N. There also shouldn't be four stars before the gen section. You also have two blank lines between the gen and pseudo sections. You might want to just use lanl2dz to clean up the input to get started:

Another problem is that the structure is only in two dimensions and you're going to have overlapping atoms. This will cause a lot of problems. You should rebuild it in 3d using gaussview or gabedit or chem3d, chemcraft, etc.

On Dec 31, 2011 11:07 AM, "Enrico D Ortenzio enrico.dortenzio:-:hotmail.it" <owner-chemistry%%ccl.net> wrote:

Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio[a]http://hotmail.it" target="_blank">hotmail.it]
Hello,

I try to change bassis sets for Iridium using GEN keyword, this is the input
file:

%chk=C:\Users\Enrico D\Desktop\Ir(ppy)3test.chk
# opt freq td rhf/gen geom=connectivity pseudo=read

Ir(ppy)3.cdx

0 1
C -2.81790000 1.69600000 0.00000000
C -2.83130000 0.87110000 0.00000000
C -2.12360000 0.44710000 0.00000000
C -1.40250000 0.84800000 0.00000000
C -1.38920000 1.67290000 0.00000000
C -2.09690000 2.09690000 0.00000000
C -2.13690000 -0.37780000 0.00000000
C -2.85790000 -0.77870000 0.00000000
C -2.87130000 -1.60360000 0.00000000
C -2.16360000 -2.02760000 0.00000000
C -1.44250000 -1.62670000 0.00000000
N -1.42920000 -0.80180000 0.00000000
C -0.70110000 2.06250000 0.00000000
C -0.70110000 -2.06250000 0.00000000
N 0.01340000 1.65000000 0.00000000
C 0.72790000 2.06250000 0.00000000
C 0.72790000 2.88750000 0.00000000
C 0.01340000 3.30000000 0.00000000
C -0.70110000 2.88750000 0.00000000
C -0.70110000 -2.88750000 0.00000000
C 0.01340000 -3.30000000 0.00000000
C 0.72790000 -2.88750000 0.00000000
C 0.72790000 -2.06250000 0.00000000
C 0.01290000 -1.65000000 0.00000000
C 1.44230000 1.65000000 0.00000000
C 1.44230000 -1.65000000 0.00000000
C 2.15680000 -2.06250000 0.00000000
C 2.87130000 -1.65000000 0.00000000
C 2.87130000 -0.82500000 0.00000000
C 2.15680000 -0.41250000 0.00000000
N 1.44230000 -0.82500000 0.00000000
C 2.15680000 0.41250000 0.00000000
C 1.44280000 0.82420000 0.00000000
C 2.87130000 0.82500000 0.00000000
C 2.87130000 1.65000000 0.00000000
C 2.15680000 2.06250000 0.00000000
Ir 0.01430000 0.03000000 0.00000000
H -3.73576495 2.24593085 0.00000000
H -3.76649722 0.35119024 0.00000000
H -0.45403429 2.19286643 0.00000000
H -2.07961405 3.16676036 0.00000000
H -3.77576495 -0.22876915 0.00000000
H -3.80649722 -2.12350976 0.00000000
H -2.18091746 -3.09745985 0.00000000
H -0.52461792 -2.17660226 0.00000000
H -1.62774247 1.52749185 0.00000000
H -1.62782356 -1.52763232 0.00000000
H 1.65454247 3.42250815 0.00000000
H 0.01340000 4.37000000 0.00000000
H -1.62774247 3.42250815 0.00000000
H -1.62774247 -3.42250815 0.00000000
H 0.01340000 -4.37000000 0.00000000
H 1.65454247 -3.42250815 0.00000000
H 2.15680000 -3.13250000 0.00000000
H 3.79794247 -2.18500815 0.00000000
H 3.79794247 -0.28999185 0.00000000
H 2.15680000 0.65750000 0.00000000
H 2.15708745 -0.65749996 0.00000000
H 3.79794247 0.28999185 0.00000000
H 3.79794247 2.18500815 0.00000000
H 2.15680000 3.13250000 0.00000000

1 2 2.0 6 1.0 38 1.0
2 3 1.0 39 1.0
3 4 2.0 7 1.0
4 5 1.0 37 1.0
5 6 2.0 40 1.0
6 41 1.0
7 8 2.0 12 1.0
8 9 1.0 42 1.0
9 10 2.0 43 1.0
10 11 1.0 44 1.0
11 12 2.0 45 1.0
12 37 1.0
13 15 2.0 19 1.0 46 1.0
14 20 2.0 24 1.0 47 1.0
15 16 1.0 37 1.0
16 17 2.0 25 1.0
17 18 1.0 48 1.0
18 19 2.0 49 1.0
19 50 1.0
20 21 1.0 51 1.0
21 22 2.0 52 1.0
22 23 1.0 53 1.0
23 24 2.0 26 1.0
24 37 1.0
25 33 2.0 36 1.0
26 27 2.0 31 1.0
27 28 1.0 54 1.0
28 29 2.0 55 1.0
29 30 1.0 56 1.0
30 31 2.0 57 1.0
31 37 1.0
32 33 1.0 34 2.0 58 1.0
33 37 1.0
34 35 1.0 59 1.0
35 36 2.0 60 1.0
36 61 1.0
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
****
Ir 0
S 3 1.00
2.3500000 -1.6784642
1.5820000 2.0952553
0.5018000 0.4162934
S 4 1.00
2.3500000 1.6464467
1.5820000 -2.2748150
0.5018000 -1.0494357
0.2500000 1.2167791
S 1 1.00
0.0598000 1.0000000
P 3 1.00
2.7920000 -0.3889212
1.5410000 0.9077516
0.5285000 0.4691443
P 2 1.00
0.5100000 -0.1170669
0.0980000 1.0489002
P 1 1.00
0.0290000 1.0000000
D 2 1.00
1.2400000 0.5087022
0.4647000 0.5862102
D 1 1.00
0.1529000 1.0000000
****
! Elements References
! -------- ----------
! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
!

IR 0
IR-ECP 4 60
g potential
5
1 823.5880147 -0.1578014
2 364.6613336 -1517.5270446
2 55.7082801 -316.5306529
2 12.0464544 -91.8880941
2 3.5120610 -9.2241773
s-g potential
6
0 188.0490770 3.1578014
1 340.4194712 26.8322577
2 128.2373673 800.4250007
2 33.8644961 369.4050683
2 4.7560005 242.4171899
2 3.9649974 -118.2173282
p-g potential
5
0 289.7291139 2.1578014
1 87.4633789 61.9678610
2 30.4363766 269.0581986
2 4.0553412 231.1654793
2 3.5525341 -133.6952667
d-g potential
5
0 136.4017106 3.1578014
1 95.0776925 45.9349803
2 49.2258410 359.0344668
2 15.0874145 176.4740119
2 4.0405764 54.5155286
f-g potential
5
0 127.3507908 3.9546197
1 66.2364374 52.9773655
2 34.4299229 274.8643383
2 10.1995721 137.2047338
2 2.5409702 14.8633305

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

but when i run this job I obtain the follow output error:

Entering Link 1 = C:\G03W\l1.exe PID= 3816.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
All Rights Reserved.

This is the Gaussian(R) 03 program. It is based on the
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
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The following legend is applicable only to US Government
contracts under DFARS:

RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

The following legend is applicable only to US Government
contracts under FAR:

RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
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the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------

Cite this work as:
Gaussian 03, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.

*********************************************
Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003
31-Dec-2011
*********************************************
%chk=C:\Users\Enrico D\Desktop\Ir(ppy)3test.chk
Default route: MaxDisk=4gb
---------------------------------------------------
# opt freq td rhf/gen geom=connectivity pseudo=read
---------------------------------------------------

Warning: this job cannot use analytic gradients
and so will do many energy evaluations.

1/29=20000,38=1,57=2/1,14;
2/17=6,18=5,29=3,40=1/2;
3/5=7,11=1,16=1,17=8,25=1,30=1/1,2,8,3;
4/7=1/1;
5/5=2,38=5/2;
8/6=1,10=1,27=536870912/1;
9/27=536870912,42=1,70=1/14;
6/7=2,8=2,9=2,10=2/1;
1//14(1);
99//99;
2/29=3/2;
3/5=7,6=1,11=1,16=1,17=8,25=1,30=1,82=7/1,2,8,3;
4/5=5,7=1,16=3/1;
5/5=2,38=5/2;
8/6=1,10=1,27=536870912/1;
9/27=536870912,42=1,49=4,70=1/14;
1//14(-6);
2/29=3/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
------------
Ir(ppy)3.cdx
------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -2.8179 1.696 0.
C -2.8313 0.8711 0.
C -2.1236 0.4471 0.
C -1.4025 0.848 0.
C -1.3892 1.6729 0.
C -2.0969 2.0969 0.
C -2.1369 -0.3778 0.
C -2.8579 -0.7787 0.
C -2.8713 -1.6036 0.
C -2.1636 -2.0276 0.
C -1.4425 -1.6267 0.
N -1.4292 -0.8018 0.
C -0.7011 2.0625 0.
C -0.7011 -2.0625 0.
N 0.0134 1.65 0.
C 0.7279 2.0625 0.
C 0.7279 2.8875 0.
C 0.0134 3.3 0.
C -0.7011 2.8875 0.
C -0.7011 -2.8875 0.
C 0.0134 -3.3 0.
C 0.7279 -2.8875 0.
C 0.7279 -2.0625 0.
C 0.0129 -1.65 0.
C 1.4423 1.65 0.
C 1.4423 -1.65 0.
C 2.1568 -2.0625 0.
C 2.8713 -1.65 0.
C 2.8713 -0.825 0.
C 2.1568 -0.4125 0.
N 1.4423 -0.825 0.
C 2.1568 0.4125 0.
C 1.4428 0.8242 0.
C 2.8713 0.825 0.
C 2.8713 1.65 0.
C 2.1568 2.0625 0.
Ir 0.0143 0.03 0.
H -3.73576 2.24593 0.
H -3.7665 0.35119 0.
H -0.45403 2.19287 0.
H -2.07961 3.16676 0.
H -3.77576 -0.22877 0.
H -3.8065 -2.12351 0.
H -2.18092 -3.09746 0.
H -0.52462 -2.1766 0.
H -1.62774 1.52749 0.
H -1.62782 -1.52763 0.
H 1.65454 3.42251 0.
H 0.0134 4.37 0.
H -1.62774 3.42251 0.
H -1.62774 -3.42251 0.
H 0.0134 -4.37 0.
H 1.65454 -3.42251 0.
H 2.1568 -3.1325 0.
H 3.79794 -2.18501 0.
H 3.79794 -0.28999 0.
H 2.1568 0.6575 0.
H 2.15709 -0.6575 0.
H 3.79794 0.28999 0.
H 3.79794 2.18501 0.
H 2.1568 3.1325 0.

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
INITIALIZATION PASS

************************************************
** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
************************************************

Error termination via Lnk1e in C:\G03W\l114.exe at Sat Dec 31 12:42:15 2011.
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds.
File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr=
1

.......................................

Is there some errors in input file? can you help me?

Many thanks

Best regards
Enrico D'Ortenzio

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