CCL: Gaussian job keeps giving Rare condition:small coef for last
iteration
- From: Herbert Fruchtl <herbert.fruchtl*st-andrews.ac.uk>
- Subject: CCL: Gaussian job keeps giving Rare condition:small coef
for last iteration
- Date: Mon, 21 Dec 2020 18:39:48 +0000
Sent to CCL by: Herbert Fruchtl [herbert.fruchtl:st-andrews.ac.uk]
You can try to add XQC to the list of keywords inside your "scf="
list.
With ionic fragments you should also be careful about charges and
multiplicities. I haven't looked at those in your input.
Herbert
On 20/12/2020 02:24, KamalEldeen Sobhy Nassar s-kamalsobhy ~
zewailcity.edu.eg wrote:
Sent to CCL by: "KamalEldeen Sobhy Nassar"
[s-kamalsobhy!=!zewailcity.edu.eg]
Hi! I'm kind of beginner in the field of computational chemistry and I'm
trying to optimize a system of copper ion with graphitic carbon nitride
quantum dot. the job converged at hartree fock level of theory but failed
to converge at DFT giving me this in the output file
" EnCoef did 100 forward-backward iterations
EnCoef did 4 forward-backward iterations
EnCoef did 9 forward-backward iterations
EnCoef did 4 forward-backward iterations
EnCoef did 5 forward-backward iterations
EnCoef did 5 forward-backward iterations
EnCoef did 5 forward-backward iterations
EnCoef did 10 forward-backward iterations
EnCoef did 4 forward-backward iterations
EnCoef did 5 forward-backward iterations
EnCoef did 2 forward-backward iterations
EnCoef did 3 forward-backward iterations
EnCoef did 5 forward-backward iterations
EnCoef did 3 forward-backward iterations
EnCoef did 5 forward-backward iterations
EnCoef did 8 forward-backward iterations
EnCoef did 8 forward-backward iterations
EnCoef did 8 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 6 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
Rare condition: small coef for last iteration: 0.112D-14
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
Rare condition: small coef for last iteration: -0.926D-15
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
Rare condition: small coef for last iteration: 0.453D-15
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
Rare condition: small coef for last iteration: 0.103D-14
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
Rare condition: small coef for last iteration: -0.433D-15
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
Rare condition: small coef for last iteration: 0.112D-14
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
Rare condition: small coef for last iteration: 0.157D-14
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
Rare condition: small coef for last iteration: -0.343D-14
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations"
my input file is
# opt M06/genECP Geom=Connectivity int=ultrafine
scf=(tight,noincfock,novaracc,maxcycle=150)
Required
2 2 0 1 2 2
N(Fragment=1) -3.32051400 1.18371200 -0.45017600
N(Fragment=1) -3.32236500 -1.17853000 -0.45018000
N(Fragment=1) -1.55877100 0.00121000 0.47102300
N(Fragment=1) -1.34767900 2.31985300 0.10084500
N(Fragment=1) 0.62809300 3.45015200 -0.41917300
N(Fragment=1) 0.76877200 1.32268900 0.48160900
N(Fragment=1) 2.67569700 2.27598300 -0.42329700
N(Fragment=1) -1.35130200 -2.31774800 0.10084300
N(Fragment=1) 0.76669100 -1.32385900 0.48162300
N(Fragment=1) 0.62271500 -3.45110900 -0.41914700
N(Fragment=1) 2.67213800 -2.28012300 -0.42326600
N(Fragment=1) 2.68524800 -0.00208000 0.09950000
N(Fragment=1) 4.56099000 -0.00355200 -1.33458600
N(Fragment=1) 4.84528600 -0.00377300 0.99031000
N(Fragment=1) 6.71434700 -0.00523600 -0.41743600
C(Fragment=1) -3.93027200 0.00307000 -0.61021700
C(Fragment=1) -2.10364300 1.15330400 0.04686100
C(Fragment=1) -2.10545100 -1.15002400 0.04685900
C(Fragment=1) 0.03790500 2.37687100 0.05972700
C(Fragment=1) 1.95506100 3.39391100 -0.57225400
C(Fragment=1) 2.04577100 1.22887400 0.05810700
C(Fragment=1) 0.03418800 -2.37691300 0.05973800
C(Fragment=1) 2.04384400 -1.23202500 0.05812100
C(Fragment=1) 1.94976900 -3.39693100 -0.57221600
C(Fragment=1) 4.11865100 -0.00320500 -0.10140700
C(Fragment=1) 5.89163100 -0.00459300 -1.46280200
C(Fragment=1) 6.17110700 -0.00481000 0.79312500
C(Fragment=1) -2.05748100 3.56643700 -0.09143500
N(Fragment=1) -2.27902000 3.95956000 -1.32153900
N(Fragment=1) -2.41709100 4.18980500 1.00516100
C(Fragment=1) -2.94049100 5.11493700 -1.44056800
C(Fragment=1) -3.07603000 5.34174600 0.81698700
N(Fragment=1) -3.34785400 5.82174100 -0.38970300
C(Fragment=1) -2.06303700 -3.56322800 -0.09144700
N(Fragment=1) -2.28518100 -3.95599900 -1.32155400
N(Fragment=1) -2.42362000 -4.18604300 1.00514400
C(Fragment=1) -2.94844600 -5.11034500 -1.44059300
C(Fragment=1) -3.08434800 -5.33695700 0.81696000
N(Fragment=1) -3.35691200 -5.81652200 -0.38973500
H(Fragment=1) 6.81215200 -0.00531200 1.64485000
H(Fragment=1) 6.30898700 -0.00492000 -2.44360500
H(Fragment=1) -3.39316800 5.89213500 1.67307600
H(Fragment=1) -3.14934300 5.48400000 -2.41849400
H(Fragment=1) -3.15786700 -5.47907700 -2.41852300
H(Fragment=1) -3.40234400 -5.88685900 1.67304400
H(Fragment=1) 2.46356500 4.28188600 -0.87525300
H(Fragment=1) -4.94867100 0.00386800 -0.92891600
H(Fragment=1) 2.45689700 -4.28569900 -0.87520000
Cu(Fragment=2) 0.02999100 -0.00005700 1.65151200
1 16 1.5 17 2.0
2 16 1.5 18 2.0
3 17 1.5 18 1.5 49 1.0
4 17 1.0 19 1.0 28 1.0
5 19 2.0 20 1.5
6 19 1.5 21 1.5 49 1.0
7 20 1.5 21 2.0
8 18 1.0 22 1.0 34 1.0
9 22 1.5 23 1.5 49 1.0
10 22 2.0 24 1.5
11 23 2.0 24 1.5
12 21 1.0 23 1.0 25 1.0
13 25 2.0 26 1.5
14 25 2.0 27 1.5
15 26 1.5 27 1.5
16 47 1.0
17
18
19
20 46 1.0
21
22
23
24 48 1.0
25
26 41 1.0
27 40 1.0
28 29 2.0 30 2.0
29 31 1.5
30 32 1.5
31 33 1.5 43 1.0
32 33 1.5 42 1.0
33
34 35 2.0 36 2.0
35 37 1.5
36 38 1.5
37 39 1.5 44 1.0
38 39 1.5 45 1.0
39
40
41
42
43
44
45
46
47
48
49
H C N
6-31+g*
****
Cu 0
SDD
****
Cu 0
SDD
please can anyone help me with this because I've been trying to solve it
for days!>
--
Herbert Fruchtl
Senior Scientific Computing Officer / HPC Administrator
School of Chemistry, IT Services
University of St Andrews
--
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