# [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  ***
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*******

```