[molpro-user] Restarting forward-difference frequencies calculation
Dr Seth OLSEN
s.olsen1 at uq.edu.au
Fri Aug 12 08:59:49 BST 2005
Hi Molpro-users,
I have been having problems with restarting forward-difference frequency
calculations for an SA-CASSCF wavefunction. The error I get seems to be
in restarting the geometry, and occurs whether or not I specify the
geometry in the input. I get a 'coincident centres' error. In listing
that follows, it seems that the coordinates for all atoms have been set
to (0,0,0). This explains the coincident centres, but not why the
coordinates are reset. Has anyone else run into this problem and/or
does anyone know a fix?
Cheers,
Seth
Possible error in geometry specification
The centres 2 C and 1 O have ended up at the same place
Z matrix current Z matrix
========
Records: 701.2 700.0
Maximum, total, and current numbers of geometry points 100 1 1
# Tag N1 Distance N2 Angle N3 Angle J
Grp Chg Distance Angle Angle x
y z
1 1 O 0 O1X 0 O1Y 0 O1Z
1 8.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
2 2 C 0 C1X 0 C1Y 0 C1Z
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
3 3 N 0 N1X 0 N1Y 0 N1Z
3 7.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
4 4 C 0 C2X 0 C2Y 0 C2Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
5 5 H 0 H1X 0 H1Y 0 H1Z 0
4 1.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
6 6 H 0 H2X 0 H2Y 0 H2Z 0
4 1.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
7 7 C 0 C3X 0 C3Y 0 C3Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
8 8 N 0 N2X 0 N2Y 0 N2Z 0
3 7.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
9 9 C 0 C4X 0 C4Y 0 C4Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
10 10 C 0 C5X 0 C5Y 0 C5Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
11 11 N 0 N3X 0 N3Y 0 N3Z 0
3 7.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
12 12 O 0 O2X 0 O2Y 0 O2Z 0
1 8.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
13 13 H 0 H3X 0 H3Y 0 H3Z 0
4 1.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
14 14 C 0 C6X 0 C6Y 0 C6Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
15 15 H 0 H4X 0 H4Y 0 H4Z 0
4 1.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
16 16 C 0 C7X 0 C7Y 0 C7Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
17 17 C 0 C8X 0 C8Y 0 C8Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
18 18 H 0 H5X 0 H5Y 0 H5Z 0
4 1.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
19 19 C 0 C9X 0 C9Y 0 C9Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
20 20 H 0 H6X 0 H6Y 0 H6Z 0
4 1.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
21 21 C 0 C10X 0 C10Y 0 C10Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
22 22 O 0 O3X 0 O3Y 0 O3Z 0
1 8.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
23 23 C 0 C11X 0 C11Y 0 C11Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
24 24 H 0 H7X 0 H7Y 0 H7Z 0
4 1.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
25 25 C 0 C12X 0 C12Y 0 C12Z 0
2 6.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
26 26 H 0 H8X 0 H8Y 0 H8Z 0
4 1.0 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
Variables on which Z-matrix depends:
Name: O1X O1Y O1Z
C1X C1Y C1Z N1X N1Y
Value: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 2.2823558 0.0000000 2.0111502
Name: N1Z C2X C2Y
C2Z H1X H1Y H1Z H2X
Value: 3.8780068 0.0003419 4.2848491
2.8378365 -0.0000083 -1.7932230 3.3035564 0.0010490
Name: H2Y H2Z C3X
C3Y C3Z N2X N2Y N2Z
Value: 4.6027880 0.8325712 -0.0001537
6.4565815 4.4799150 0.0008417 8.8097127 3.8135790
Name: C4X C4Y C4Z
C5X C5Y C5Z N3X N3Y
Value: -0.0002472 10.2446764 6.0938563
-0.0022272 8.4221536 8.2711418 -0.0018909 6.1405908
Name: N3Z O2X O2Y
O2Z H3X H3Y H3Z C6X
Value: 7.1015157 -0.0034628 8.7735809
10.5114174 -0.0021101 4.4676222 7.9546939 0.0012646
Name: C6Y C6Z H4X
H4Y H4Z C7X C7Y C7Z
Value: 12.8105764 5.9462432 0.0034557
13.4428509 4.0122730 0.0107019 14.8852224 7.7783459
Name: C8X C8Y C8Z
H5X H5Y H5Z C9X C9Y
Value: -0.0097966 14.6385893 10.4549429
-0.0171042 12.7883258 11.2724850 -0.0111275 16.7267172
Name: C9Z H6X H6Y
H6Z C10X C10Y C10Z O3X
Value: 12.0085854 -0.0194890 16.5148422
14.0291068 -0.0034587 19.3038120 11.0358313 -0.0083285
Name: O3Y O3Z C11X
C11Y C11Z H7X H7Y H7Z
Value: 21.1560185 12.4076252 0.0084187
19.4956787 8.2891854 0.0145884 21.3634822 7.4903634
Name: C12X C12Y C12Z
H8X H8Y H8Z
Value: 0.0101638 17.3792901 6.7771143
0.0184937 17.6177073 4.7551835
? Error
? Illegal coincident centres
? The problem occurs in zmatrix.f:zmat_weed
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Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia
tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au
ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
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