CCL:G: Gaussian error in Frequency Calculation
- From: Igors Mihailovs <igorsm . cfi.lu.lv>
- Subject: CCL:G: Gaussian error in Frequency Calculation
- Date: Tue, 3 Nov 2020 01:50:13 +0200
Sent to CCL by: Igors Mihailovs [igorsm[-]cfi.lu.lv]
Hello Dr. Kraemer,
Not to help probably, but I have once encountered this in a
calculation
which does not utilize any dispersion correction at all. It was an
LC-BLYP calculation using Linda, which somehow failed to even start
(all
force constants were NaN at the first iteration) but did not notice
this
and continued for 199 steps at which it signalled "Number of steps
exceeded" (with all four optimization parameters
"converged"). Also, at
the end of the estimation of the Hessian (even at the very beginning)
the following message is printed:
RFO could not converge Lambda in 999 iterations.
The route section was:
#T LC-BLYP/6-311G(d,p) Opt(Tight) Integral(Grid=UltraFineGrid) SCRF(So
lvent=Chloroform) Guess=Mix
Back then I then resorted to think this was a technical issue. The
excerpt of the output is below:
Electronic spatial extent (au):
<R**2>=
9159.2106
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
4.6583
Y=
-2.0724
Z=
0.0000
Tot=
5.0985
Exact polarizability: 530.016 -25.136 261.274
0.000 0.000 105.036
Approx polarizability: 310.731 -12.857 234.854
0.000 0.000 111.144
Rotating derivatives to standard orientation.
Full mass-weighted force constant matrix:
Low frequencies ---
NaN NaN
NaN NaN
NaN NaN
Low frequencies ---
NaN NaN
NaN
Diagonal vibrational polarizability:
NaN
NaN NaN
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1
2
3
A'
A' A'
Frequencies -- NaN
NaN
NaN
Red. masses -- NaN
NaN
NaN
Frc consts -- NaN
NaN
NaN
IR Inten
-- NaN
NaN
NaN
Atom AN
X Y
Z X
Y Z X
Y Z
1 6
NaN NaN NaN
NaN NaN NaN NaN
NaN NaN
2 6
NaN NaN NaN
NaN NaN NaN NaN
NaN NaN
3 6
NaN NaN NaN
NaN NaN NaN NaN
NaN NaN
4 6
NaN NaN NaN
NaN NaN NaN NaN
NaN NaN
5 6
NaN NaN NaN
NaN NaN NaN NaN
NaN NaN
6 6
NaN NaN NaN
NaN NaN NaN NaN
NaN NaN
Hope this at least eliminates some wrong paths of possible resolutions.
Regards,
IM
On 11/2/20 11:11 PM, Tobias Kraemer tobias.kraemer .. mu.ie wrote:
Sent to CCL by: "Tobias Kraemer" [tobias.kraemer[-]mu.ie]
Hello all,
I hope everyone is well. I haven't posted here for a long time, but I have
encountered some strange
behaviour in a Gaussian frequency calculation that I have not seen before. There
seems to be little to
no information out there on this problem, so I was hoping to get some input from
the list.
Essentially, we are running a geometry optimisation with subsequent frequency
job (same input)
at the B3LYP/6-311+G(d) level of theory and including the GD3BJ dispersion
correction. The molecule
is a small molecules containing potassium. The optimisation furnishes a
perfectly fine structure, but
the calculation then error terminates with the following message
Maximum of*** iterations exceeded in RedStp.
All entries in this section contain NaN entries, e.g.
Frequencies -- NaN NaN NaN
Red. masses -- NaN NaN NaN
Frc consts -- NaN NaN NaN
IR Inten -- NaN NaN NaN
Atom AN X Y Z X Y Z X Y Z
1 19 NaN NaN NaN NaN NaN NaN NaN NaN NaN
2 6 NaN NaN NaN NaN NaN NaN NaN NaN NaN
3 1 NaN NaN NaN NaN NaN NaN NaN NaN NaN
4 1 NaN NaN NaN NaN NaN NaN NaN NaN NaN
5 6 NaN NaN NaN NaN NaN NaN NaN NaN NaN
6 6 NaN NaN NaN NaN NaN NaN NaN NaN NaN
Obviously something has gone awfully wrong in the frequencies. The problem can
be reproduced by
running the frequency job on the optimised geometry alone (here we used a
smaller basis set).
Interestingly the calculation finishes normally in this case, but shows only NaN
entries everywhere in
the output.
I have seen some indication that this may be related to the D3 correction, but I
would like to hear your
opinion on this. We are running G09 E.01.
your help would be much appreciated. thanks in advance.
Kind regards,
Tobias>