CCL: convergence failur.........l502.exe
- From: "rahim balgerdi"
<balgerdi.rahim66|*|gmail.com>
- Subject: CCL: convergence failur.........l502.exe
- Date: Wed, 29 Aug 2012 10:14:20 -0400
Sent to CCL by: "rahim balgerdi" [balgerdi.rahim66:_:gmail.com]
I have used the opt b3lyp/lanl2dz geom=connectivity method to
optimize qubic wo3+NO
but and it always shows the following
error:
SCF Done: E(UB3LYP) = -1584.76084301 A.U. after 129 cycles
Convg = 0.5969D-05 -V/T = 2.3148
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7980
S= 0.5237
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7980, after 0.7515
Convergence failure -- run terminated.
Error termination via Lnk1e in C:\G09W\l502.exe at Fri Jul 13 11:15:52 2012.
Job cpu time: 0 days 11 hours 23 minutes 51.0 seconds.
File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk=
9 Scr= 1
but i am change the rute with scf=(maxcycle=9998) and it shows the same error
please help me
tank you very much
input file:
%mem=200MW
%nprocshared=4
# opt b3lyp/lanl2dz geom=connectivity scf=(maxcycle=9998)
CSD ENTRY isodisplace-output
0 2
W(PDBName=W,ResName=UNK,ResNum=1) -1 -0.00152947
2.66256220 0.04094268
O(PDBName=O,ResName=UNK,ResNum=1) -1 -0.00152947
2.66256220 -1.83905732
O(PDBName=O,ResName=UNK,ResNum=1) -1 1.32783153
1.33320220 0.04094268
W(PDBName=W,ResName=UNK,ResNum=1) -1 2.65719153
0.00384120 0.04094268
W(PDBName=W,ResName=UNK,ResNum=1) -1 -0.00152947
2.66256220 -3.71905732
O(PDBName=O,ResName=UNK,ResNum=1) -1 -1.33089047
1.33320220 0.04094268
W(PDBName=W,ResName=UNK,ResNum=1) -1 -2.66025047
0.00384120 0.04094268
O(PDBName=O,ResName=UNK,ResNum=1) -1 -2.66025047
0.00384120 -1.83905732
O(PDBName=O,ResName=UNK,ResNum=1) -1 -1.33089047
-1.32551980 0.04094268
W(PDBName=W,ResName=UNK,ResNum=1) -1 -0.00152947
-2.65487980 0.04094268
W(PDBName=W,ResName=UNK,ResNum=1) -1 -2.66025047
0.00384120 -3.71905732
O(PDBName=O,ResName=UNK,ResNum=1) -1 2.65719153
0.00384120 -1.83905732
W(PDBName=W,ResName=UNK,ResNum=1) -1 2.65719153
0.00384120 -3.71905732
O(PDBName=O,ResName=UNK,ResNum=1) -1 1.32783153
-1.32551980 0.04094268
O(PDBName=O,ResName=UNK,ResNum=1) -1 -0.00152947
-2.65487980 -1.83905732
W(PDBName=W,ResName=UNK,ResNum=1) -1 -0.00152947
-2.65487980 -3.71905732
O(PDBName=O,ResName=UNK,ResNum=1) -1 1.32783153
1.33320220 -3.71905732
O(PDBName=O,ResName=UNK,ResNum=1) -1 -1.33089047
1.33320220 -3.71905732
O(PDBName=O,ResName=UNK,ResNum=1) -1 -1.33089047
-1.32551980 -3.71905732
O(PDBName=O,ResName=UNK,ResNum=1) -1 1.32783153
-1.32551980 -3.71905732
H -1 -0.00152947
4.25925120 -0.06194632
H -1 -0.00152947
3.02696720 1.59889268
H -1 -4.25693947
0.00384120 -0.06194632
H -1 -3.02465547
0.00384120 1.59889268
H -1 -0.00152947
-4.25156880 -0.06194632
H -1 -0.00152947
-3.01928480 1.59889268
H -1 -0.00152947
-3.01928480 -5.27700732
H -1 -0.00152947
-4.25156880 -3.61616832
H -1 3.02159653
0.00384120 -5.27700732
H -1 4.25388053
0.00384120 -3.61616832
H -1 -0.00152947
3.02696720 -5.27700732
H -1 -0.00152947
4.25925120 -3.61616832
H -1 -3.02465547
0.00384120 -5.27700732
H -1 -4.25693947
0.00384120 -3.61616832
H -1 4.25388053
0.00384120 -0.06194632
H -1 3.02159653
0.00384120 1.59889268
N 0 0.00152947
-0.00384120 1.22678532
O 0 0.00152947
-0.00384120 2.37479532
1 2 1.0 3 1.0 6 1.0 21 1.0 22 1.0
2 5 1.0
3 4 1.0
4 12 1.0 14 1.0 35 1.0 36 1.0
5 17 1.0 18 1.0 31 1.0 32 1.0
6 7 1.0
7 8 1.0 9 1.0 23 1.0 24 1.0
8 11 1.0
9 10 1.0
10 14 1.0 15 1.0 25 1.0 26 1.0 37 1.0
11 18 1.0 19 1.0 33 1.0 34 1.0
12 13 1.0
13 17 1.0 20 1.0 29 1.0 30 1.0
14
15 16 1.0
16 19 1.0 20 1.0 27 1.0 28 1.0
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37 38 2.0
38