[molpro-user] What does " SOCFPD: MBLU TOO SMALL*******" mean and how to solve this problem?
cong.wang
cong.wang at helsinki.fi
Fri Jan 15 10:52:45 GMT 2010
Dear everyone,
Hello,
I try to calculate the polarizability of C60 at molpro 2009, for any
basis set larger than STO-3G, it gives me " SOCFPD: MBLU TOO
SMALL*******" termination message. Try to search on web, no result
yet... What is the reason for this message and how to solve the
problem? Thank you very much
Best regards
Cong Wang
Ph. D. Student
Department of Chemistry
Laboratory for Instruction in Swedish
University of Helsinki
A.I. Virtanens plats 1
P.O. Box 55
FI-00014 University of Helsinki
FINLAND
Here is the output file
geomtyp=xyz
memory,100,m
geometry={
60
! number of atoms
This is an example of geometry input for water with an XYZ file
C 0.0000000 0.7004980 3.4925158
C 1.1795431 1.4294958 3.0419704
C 0.7289977 2.6090388 2.3129727
C -0.7289977 2.6090388 2.3129727
C -1.1795431 1.4294958 3.0419704
C 2.6090388 2.3129727 -0.7289977
C 1.4294958 3.0419704 -1.1795431
C 0.7004980 3.4925158 0.0000000
C 1.4294958 3.0419704 1.1795431
C 2.6090388 2.3129727 0.7289977
C -1.4294958 3.0419704 -1.1795431
C -2.6090388 2.3129727 -0.7289977
C -2.6090388 2.3129727 0.7289977
C -1.4294958 3.0419704 1.1795431
C -0.7004980 3.4925158 0.0000000
C -3.4925158 0.0000000 0.7004980
C -3.0419704 -1.1795431 1.4294958
C -2.3129727 -0.7289977 2.6090388
C -2.3129727 0.7289977 2.6090388
C -3.0419704 1.1795431 1.4294958
C -0.7289977 -2.6090388 2.3129727
C 0.7289977 -2.6090388 2.3129727
C 1.1795431 -1.4294958 3.0419704
C 0.0000000 -0.7004980 3.4925158
C -1.1795431 -1.4294958 3.0419704
C 3.0419704 -1.1795431 1.4294958
C 3.4925158 0.0000000 0.7004980
C 3.0419704 1.1795431 1.4294958
C 2.3129727 0.7289977 2.6090388
C 2.3129727 -0.7289977 2.6090388
C 3.0419704 -1.1795431 -1.4294958
C 2.3129727 -0.7289977 -2.6090388
C 2.3129727 0.7289977 -2.6090388
C 3.0419704 1.1795431 -1.4294958
C 3.4925158 0.0000000 -0.7004980
C 1.1795431 1.4294958 -3.0419704
C 0.0000000 0.7004980 -3.4925158
C -1.1795431 1.4294958 -3.0419704
C -0.7289977 2.6090388 -2.3129727
C 0.7289977 2.6090388 -2.3129727
C -2.3129727 0.7289977 -2.6090388
C -2.3129727 -0.7289977 -2.6090388
C -3.0419704 -1.1795431 -1.4294958
C -3.4925158 0.0000000 -0.7004980
C -3.0419704 1.1795431 -1.4294958
C -2.6090388 -2.3129727 -0.7289977
C -1.4294958 -3.0419704 -1.1795431
C -0.7004980 -3.4925158 0.0000000
C -1.4294958 -3.0419704 1.1795431
C -2.6090388 -2.3129727 0.7289977
C 0.7004980 -3.4925158 0.0000000
C 1.4294958 -3.0419704 -1.1795431
C 2.6090388 -2.3129727 -0.7289977
C 2.6090388 -2.3129727 0.7289977
C 1.4294958 -3.0419704 1.1795431
C 0.7289977 -2.6090388 -2.3129727
C -0.7289977 -2.6090388 -2.3129727
C -1.1795431 -1.4294958 -3.0419704
C 0.0000000 -0.7004980 -3.4925158
C 1.1795431 -1.4294958 -3.0419704
}
basis=cc-pVDZ
hf
POLARIZABILITY,dm,sm,qm,ef,fg
Variables initialized (631), CPU time= 0.03 sec
Commands initialized (426), CPU time= 0.03 sec, 469 directives.
Default parameters read. Elapsed time= 0.13 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff
Consultants Limited, 2008
Version 2009.1 linked 11 Dec 2009 10:14:28
**********************************************************************************************************************************
LABEL *
Linux-2.6.9-67.9hp.8sp.XCsmp/c273(x86_64) 64 bit mpp version
DATE: 14-Jan-10 TIME: 16:11:02
**********************************************************************************************************************************
Patch level: 26
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
Variable memory set to 100000000 words, buffer space 230000 words
SETTING BASIS = CC-PVDZ
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S cc-pVDZ selected for orbital group 1
Library entry C P cc-pVDZ selected for orbital group 1
Library entry C D cc-pVDZ selected for orbital group 1
1PROGRAM * SEWARD (Integral evaluation for generally contracted
gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 1.323749376 6.599898372
2 C 6.00 0.000000000 -1.323749376 6.599898372
3 C 6.00 0.000000000 1.323749376 -6.599898372
4 C 6.00 0.000000000 -1.323749376 -6.599898372
5 C 6.00 2.229013419 2.701355568 5.748490956
6 C 6.00 -2.229013419 2.701355568 5.748490956
7 C 6.00 2.229013419 -2.701355568 5.748490956
8 C 6.00 -2.229013419 -2.701355568 5.748490956
9 C 6.00 2.229013419 2.701355568 -5.748490956
10 C 6.00 -2.229013419 2.701355568 -5.748490956
11 C 6.00 -2.229013419 -2.701355568 -5.748490956
12 C 6.00 2.229013419 -2.701355568 -5.748490956
13 C 6.00 1.377606003 4.930368798 4.370884952
14 C 6.00 -1.377606003 4.930368798 4.370884952
15 C 6.00 -1.377606003 -4.930368798 4.370884952
16 C 6.00 1.377606003 -4.930368798 4.370884952
17 C 6.00 -1.377606003 4.930368798 -4.370884952
18 C 6.00 1.377606003 4.930368798 -4.370884952
19 C 6.00 1.377606003 -4.930368798 -4.370884952
20 C 6.00 -1.377606003 -4.930368798 -4.370884952
21 C 6.00 4.930368798 4.370884952 -1.377606003
22 C 6.00 4.930368798 4.370884952 1.377606003
23 C 6.00 -4.930368798 4.370884952 -1.377606003
24 C 6.00 -4.930368798 4.370884952 1.377606003
25 C 6.00 -4.930368798 -4.370884952 -1.377606003
26 C 6.00 -4.930368798 -4.370884952 1.377606003
27 C 6.00 4.930368798 -4.370884952 -1.377606003
28 C 6.00 4.930368798 -4.370884952 1.377606003
29 C 6.00 2.701355568 5.748490956 -2.229013419
30 C 6.00 2.701355568 5.748490956 2.229013419
31 C 6.00 -2.701355568 5.748490956 -2.229013419
32 C 6.00 -2.701355568 5.748490956 2.229013419
33 C 6.00 -2.701355568 -5.748490956 -2.229013419
34 C 6.00 -2.701355568 -5.748490956 2.229013419
35 C 6.00 2.701355568 -5.748490956 -2.229013419
36 C 6.00 2.701355568 -5.748490956 2.229013419
37 C 6.00 1.323749376 6.599898372 0.000000000
38 C 6.00 -1.323749376 6.599898372 0.000000000
39 C 6.00 -1.323749376 -6.599898372 0.000000000
40 C 6.00 1.323749376 -6.599898372 0.000000000
41 C 6.00 -6.599898372 0.000000000 1.323749376
42 C 6.00 6.599898372 0.000000000 1.323749376
43 C 6.00 6.599898372 0.000000000 -1.323749376
44 C 6.00 -6.599898372 0.000000000 -1.323749376
45 C 6.00 -5.748490956 -2.229013419 2.701355568
46 C 6.00 -5.748490956 2.229013419 2.701355568
47 C 6.00 5.748490956 -2.229013419 2.701355568
48 C 6.00 5.748490956 2.229013419 2.701355568
49 C 6.00 5.748490956 -2.229013419 -2.701355568
50 C 6.00 5.748490956 2.229013419 -2.701355568
51 C 6.00 -5.748490956 -2.229013419 -2.701355568
52 C 6.00 -5.748490956 2.229013419 -2.701355568
53 C 6.00 -4.370884952 -1.377606003 4.930368798
54 C 6.00 -4.370884952 1.377606003 4.930368798
55 C 6.00 4.370884952 1.377606003 4.930368798
56 C 6.00 4.370884952 -1.377606003 4.930368798
57 C 6.00 4.370884952 -1.377606003 -4.930368798
58 C 6.00 4.370884952 1.377606003 -4.930368798
59 C 6.00 -4.370884952 1.377606003 -4.930368798
60 C 6.00 -4.370884952 -1.377606003 -4.930368798
Bond lengths in Bohr (Angstrom)
1-2 2.647498751 1-5 2.755212194 1-6 2.755212194 2-7
2.755212194 2-8 2.755212194
(1.400996000) (1.457995499) (1.457995499)
(1.457995499) (1.457995499)
3- 4 2.647498751 3- 9 2.755212194 3-10 2.755212194 4-11
2.755212194 4-12 2.755212194
(1.400996000) (1.457995499) (1.457995499)
(1.457995499) (1.457995499)
5-13 2.755211946 5-55 2.647498903 6-14 2.755211946 6-54
2.647498903 7-16 2.755211946
(1.457995368) (1.400996080) (1.457995368)
(1.400996080) (1.457995368)
7-56 2.647498903 8-15 2.755211946 8-53 2.647498903 9-18
2.755211946 9-58 2.647498903
(1.400996080) (1.457995368) (1.400996080)
(1.457995368) (1.400996080)
10-17 2.755211946 10-59 2.647498903 11-20 2.755211946 11-60
2.647498903 12-19 2.755211946
(1.457995368) (1.400996080) (1.457995368)
(1.400996080) (1.457995368)
12-57 2.647498903 13-14 2.755212007 13-30 2.647498903 14-32
2.647498903 15-16 2.755212007
(1.400996080) (1.457995400) (1.400996080)
(1.400996080) (1.457995400)
15-34 2.647498903 16-36 2.647498903 17-18 2.755212007 17-31
2.647498903 18-29 2.647498903
(1.400996080) (1.400996080) (1.457995400)
(1.400996080) (1.400996080)
19-20 2.755212007 19-35 2.647498903 20-33 2.647498903 21-22
2.755212007 21-29 2.755211946
(1.457995400) (1.400996080) (1.400996080)
(1.457995400) (1.457995368)
21-50 2.647498903 22-30 2.755211946 22-48 2.647498903 23-24
2.755212007 23-31 2.755211946
(1.400996080) (1.457995368) (1.400996080)
(1.457995400) (1.457995368)
23-52 2.647498903 24-32 2.755211946 24-46 2.647498903 25-26
2.755212007 25-33 2.755211946
(1.400996080) (1.457995368) (1.400996080)
(1.457995400) (1.457995368)
25-51 2.647498903 26-34 2.755211946 26-45 2.647498903 27-28
2.755212007 27-35 2.755211946
(1.400996080) (1.457995368) (1.400996080)
(1.457995400) (1.457995368)
27-49 2.647498903 28-36 2.755211946 28-47 2.647498903 29-37
2.755212194 30-37 2.755212194
(1.400996080) (1.457995368) (1.400996080)
(1.457995499) (1.457995499)
31-38 2.755212194 32-38 2.755212194 33-39 2.755212194 34-39
2.755212194 35-40 2.755212194
(1.457995499) (1.457995499) (1.457995499)
(1.457995499) (1.457995499)
36-40 2.755212194 37-38 2.647498751 39-40 2.647498751 41-44
2.647498751 41-45 2.755212194
(1.457995499) (1.400996000) (1.400996000)
(1.400996000) (1.457995499)
41-46 2.755212194 42-43 2.647498751 42-47 2.755212194 42-48
2.755212194 43-49 2.755212194
(1.457995499) (1.400996000) (1.457995499)
(1.457995499) (1.457995499)
43-50 2.755212194 44-51 2.755212194 44-52 2.755212194 45-53
2.755211946 46-54 2.755211946
(1.457995499) (1.457995499) (1.457995499)
(1.457995368) (1.457995368)
47-56 2.755211946 48-55 2.755211946 49-57 2.755211946 50-58
2.755211946 51-60 2.755211946
(1.457995368) (1.457995368) (1.457995368)
(1.457995368) (1.457995368)
52-59 2.755211946 53-54 2.755212007 55-56 2.755212007 57-58
2.755212007 59-60 2.755212007
(1.457995368) (1.457995400) (1.457995400)
(1.457995400) (1.457995400)
Bond angles
1- 2- 7 120.00000230 1- 2- 8 120.00000230 1- 5-13
108.00000021 1- 5-55 119.99999487
1- 6-14 108.00000021 1- 6-54 119.99999487 2- 1- 5
120.00000230 2- 1- 6 120.00000230
2- 7-16 108.00000021 2- 7-56 119.99999487 2- 8-15
108.00000021 2- 8-53 119.99999487
3- 4-11 120.00000230 3- 4-12 120.00000230 3- 9-18
108.00000021 3- 9-58 119.99999487
3-10-17 108.00000021 3-10-59 119.99999487 4- 3- 9
120.00000230 4- 3-10 120.00000230
4-11-20 108.00000021 4-11-60 119.99999487 4-12-19
108.00000021 4-12-57 119.99999487
5- 1- 6 107.99999515 5-13-14 108.00000221 5-13-30
119.99999726 5-55-48 119.99999726
5-55-56 120.00000283 6-14-13 108.00000221 6-14-32
119.99999726 6-54-46 119.99999726
6-54-53 120.00000283 7- 2- 8 107.99999515 7-16-15
108.00000221 7-16-36 119.99999726
7-56-47 119.99999726 7-56-55 120.00000283 8-15-16
108.00000221 8-15-34 119.99999726
8-53-45 119.99999726 8-53-54 120.00000283 9- 3-10
107.99999515 9-18-17 108.00000221
9-18-29 119.99999726 9-58-50 119.99999726 9-58-57
120.00000283 10-17-18 108.00000221
10-17-31 119.99999726 10-59-52 119.99999726 10-59-60
120.00000283 11- 4-12 107.99999515
11-20-19 108.00000221 11-20-33 119.99999726 11-60-51
119.99999726 11-60-59 120.00000283
12-19-20 108.00000221 12-19-35 119.99999726 12-57-49
119.99999726 12-57-58 120.00000283
13- 5-55 120.00000274 13-14-32 120.00000283 13-30-22
120.00000274 13-30-37 119.99999487
14- 6-54 120.00000274 14-13-30 120.00000283 14-32-24
120.00000274 14-32-38 119.99999487
15- 8-53 120.00000274 15-16-36 120.00000283 15-34-26
120.00000274 15-34-39 119.99999487
16- 7-56 120.00000274 16-15-34 120.00000283 16-36-28
120.00000274 16-36-40 119.99999487
17-10-59 120.00000274 17-18-29 120.00000283 17-31-23
120.00000274 17-31-38 119.99999487
18- 9-58 120.00000274 18-17-31 120.00000283 18-29-21
120.00000274 18-29-37 119.99999487
19-12-57 120.00000274 19-20-33 120.00000283 19-35-27
120.00000274 19-35-40 119.99999487
20-11-60 120.00000274 20-19-35 120.00000283 20-33-25
120.00000274 20-33-39 119.99999487
21-22-30 108.00000221 21-22-48 120.00000283 21-29-37
108.00000021 21-50-43 119.99999487
21-50-58 120.00000274 22-21-29 108.00000221 22-21-50
120.00000283 22-30-37 108.00000021
22-48-42 119.99999487 22-48-55 120.00000274 23-24-32
108.00000221 23-24-46 120.00000283
23-31-38 108.00000021 23-52-44 119.99999487 23-52-59
120.00000274 24-23-31 108.00000221
24-23-52 120.00000283 24-32-38 108.00000021 24-46-41
119.99999487 24-46-54 120.00000274
25-26-34 108.00000221 25-26-45 120.00000283 25-33-39
108.00000021 25-51-44 119.99999487
25-51-60 120.00000274 26-25-33 108.00000221 26-25-51
120.00000283 26-34-39 108.00000021
26-45-41 119.99999487 26-45-53 120.00000274 27-28-36
108.00000221 27-28-47 120.00000283
27-35-40 108.00000021 27-49-43 119.99999487 27-49-57
120.00000274 28-27-35 108.00000221
28-27-49 120.00000283 28-36-40 108.00000021 28-47-42
119.99999487 28-47-56 120.00000274
29-21-50 119.99999726 29-37-30 107.99999515 29-37-38
120.00000230 30-22-48 119.99999726
30-37-38 120.00000230 31-23-52 119.99999726 31-38-32
107.99999515 31-38-37 120.00000230
32-24-46 119.99999726 32-38-37 120.00000230 33-25-51
119.99999726 33-39-34 107.99999515
33-39-40 120.00000230 34-26-45 119.99999726 34-39-40
120.00000230 35-27-49 119.99999726
35-40-36 107.99999515 35-40-39 120.00000230 36-28-47
119.99999726 36-40-39 120.00000230
41-44-51 120.00000230 41-44-52 120.00000230 41-45-53
108.00000021 41-46-54 108.00000021
42-43-49 120.00000230 42-43-50 120.00000230 42-47-56
108.00000021 42-48-55 108.00000021
43-42-47 120.00000230 43-42-48 120.00000230 43-49-57
108.00000021 43-50-58 108.00000021
44-41-45 120.00000230 44-41-46 120.00000230 44-51-60
108.00000021 44-52-59 108.00000021
45-41-46 107.99999515 45-53-54 108.00000221 46-54-53
108.00000221 47-42-48 107.99999515
47-56-55 108.00000221 48-55-56 108.00000221 49-43-50
107.99999515 49-57-58 108.00000221
50-58-57 108.00000221 51-44-52 107.99999515 51-60-59
108.00000221 52-59-60 108.00000221
NUCLEAR CHARGE: 360
NUMBER OF PRIMITIVE AOS: 1620
NUMBER OF SYMMETRY AOS: 1560
NUMBER OF CONTRACTIONS: 840 ( 114Ag + 108B3u + 108B2u +
102B1g + 108B1u + 102B2g + 102B3g + 96Au )
NUMBER OF CORE ORBITALS: 60 ( 9Ag + 8B3u + 8B2u +
7B1g + 8B1u + 7B2g + 7B3g + 6Au )
NUMBER OF VALENCE ORBITALS: 240 ( 33Ag + 31B3u + 31B2u +
29B1g + 31B1u + 29B2g + 29B3g + 27Au )
NUCLEAR REPULSION ENERGY 8298.46717396
SOCFPD: MBLU TOO SMALL*******
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