I think you have to
use larger memory. The default is not sufficient for this
calculation.
------------------------------------------------------------------------------------------------------------------------------
`The man who makes no
mistakes does not usually make anything.'
Edward John Phelps (1822-1900)
------------------------------------------------------------------------------------------------------------------------------
Mehdi D. Esrafili
Assistant Professor of
Physical Chemistry
Current address: Department of
Chemistry,
Faculty of Basic
Sciences,University of
Margheh, Iran.
------------------------------------------------------------------------------------------------------------------------------
From: Guilherme Cordeiro
guilhermecord]_[gmail.com <owner-chemistry-#-ccl.net>
To: "Esrafili, Mehdi D -id#3za-"
<m_esrafili-#-yahoo.com>
Sent: Sat, February 12, 2011 9:24:36 PM
Subject: CCL: CIS calculation
erroe
Sent to CCL by: "Guilherme Cordeiro"
[guilhermecord{=}gmail.com]
Dear members,
I tried to run an CIS calculation by means of
the following input:
%mem=6MW
%nproc=1
Will use up to
1 processors via shared memory.
%chk=querexcited.chk
Default route:
MaxDisk=2000MB
----------------------
# RCIS/6-31G(d,p)
Test
----------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,8,3;
4/7=1/1;
5/5=2,38=4/2;
8/6=1,10=1,23=2,27=262144000/1,4;
9/27=262144000,42=3/14;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
------------------------
Quercetin
Excited States
------------------------
Symbolic Z-matrix:
Charge
= 0 Multiplicity = 1
C
C
1 B1
C
2 B2
1 A1
C
3 B3 2 A2
1 D1 0
C
4 B4
3 A3 2
D2 0
C
5 B5 4
A4 3 D3 0
O
3 B6
2 A5 1 D4
0
H
1 B7 2 A6
3 D5 0
O
2 B8
1 A7 6 D6
0
C
7 B9 3 A8
2 D7
0
O
4 B10 3 A9
2 D8 0
H
5 B11
4 A10 3 D9
0
O
6 B12 5 A11
4 D10 0
C
11 B13
4 A12 3 D11
0
C
14 B14 11 A13 4
D12
0
O
15 B15 14 A14 11
D13 0
C
14 B16 11 A15
4 D14 0
C
17 B17
14 A16 11 D15 0
C
18
B18 17 A17 14 D16
0
C
19 B19 18 A18
17 D17 0
C
20
B20 19 A19 18 D18
0
C
21 B21 20 A20
19 D19 0
H
18 B22 17 A21
14 D20 0
H
19 B23
18 A22 17 D21 0
O
20
B24 19 A23 18 D22
0
O
21 B25 20 A24
19 D23
0
H
22 B26 21 A25 20
D24 0
H
25 B27 20 A26
19 D25 0
H
26 B28 21
A27 20 D26 0
H
16 B29
15 A28 14 D27
0
H
9 B30 2 A29
1 D28 0
H
13 B31 6 A30
5 D29 0
Variables:
B1
1.39049
B2
1.42705
B3
1.40216
B4
1.39534
B5
1.39498
B6
2.36808
B7
1.08319
B8
1.34313
B9
1.25665
B10
1.35584
B11
1.08487
B12
1.36443
B13
1.3731
B14
1.37249
B15
1.36164
B16
1.46829
B17
1.40665
B18
1.39763
B19
1.39121
B20
1.41512
B21
1.3868
B22
1.08515
B23
1.08655
B24
1.35811
B25 1.35078
B26
1.08324
B27
0.96682
B28
0.97102
B29
0.97047
B30 1.00773
B31
0.96705
A1
120.02236
A2
118.30785
A3
122.40246
A4
117.78652
A5
94.24313
A6
120.37531
A7
120.40833
A8
31.31203
A9
120.46439
A10
119.79143
A11
121.66885
A12
121.4771
A13
121.08395
A14
123.73065
A15
112.30503
A16
121.55828
A17
120.24308
A18
120.19972
A19
120.04431
A20
119.64875
A21
120.62617
A22
120.07621
A23
125.74567
A24
120.57476
A25
118.35428
A26
112.19946
A27
108.81926
A28
108.5998
A29
104.86465
A30
108.85978
D1
-0.4812
D2
0.43919
D3 -0.09485
D4
-179.15489
D5
-179.74219
D6
-179.72033
D7
179.97222
D8
179.99872
D9
179.58208
D10
179.82037
D11
0.09061
D12
2.00035
D13 176.1626
D14
179.41719
D15
144.11012
D16
-179.27438
D17
-0.04744
D18
0.42513
D19
-0.29908
D20
-3.67187
D21
178.84474
D22
-179.81241
D23
179.90739
D24
179.77689
D25
-3.458
D26
-1.63654
D27
-11.85158
D28
179.37525
D29
-0.91379
The simulation started well until the point I got the following
message from the output:
Initial convergence to 1.0D-05 achieved.
Increase integral accuracy.
SCF Done: E(RHF) =
-1097.89033060 A.U. after 17 cycles
Convg = 0.4925D-08
-V/T = 2.0027
S**2 = 0.0000
Range of M.O.s used for
correlation: 23 380
NBasis= 380 NAE= 78
NBE= 78 NFC= 22 NFV= 0
NROrb=
358 NOA= 56 NOB= 56 NVA= 302 NVB=
302
Semi-Direct transformation.
File extend in NtrExt1 failed; probably
out of disk space.
Is it really a disk space problem? What should I do to
try to solve it?
Thanks.
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