What to do with this Gaussian Convergence error?

R. Selvam

GreyMatterResearch Foundation, India

Frank T. Edelmann

Otto-von-Guericke-Universität Magdeburg

Melek Hajji

Assalam International University-Sirte (AIU-Sirte)

Zaheer Masood

University of Oklahoma

Masood Ahmad Rizvi

University of Kashmir

Md. Masud Parvez

Bangabandhu Sheikh Mujibur Rahman Aviation and Aerospace University Lalmonirhat; Bangladesh

Melek Hajji, very appropriate answer, thank you very much for your potential answer, also I am benefited from this answer.

1 Recommendation

Zaheer Masood

University of Oklahoma

Your input structure shows that you use fragments. In this case, generate a guess for wavefunction and use that guess to optimize your structure. Due to these fragments, I think your calculations are long. In the Gaussian manual, example 9.7 on page No 447 is helpful. (Exploring chemistry with electronic structure Methods, 3rd Ed.)

2 Recommendations

Kamal ES Nassar

University of South Florida

Dear Zaheer

by generating guess, do you mean to carry out the calculation with a low level of theory then use this guess in the DFT? or there is another way?

1 Recommendation

Zaheer Masood

University of Oklahoma

Use same basis set. see attached procedure

Gaussian-fragmen
ts.pdf
1.69 MB

2 Recommendations

D. B. Dhangar

BSSPM'S ACS COLLEGE SONGIR,DHULE

Convergence errors occur due to the difference between a fully covereged solution to finite number of gird points&sol. thathas not totally sure

Convergence , if the convergence test is dissolved prematurely than errors arise.

Kan Xiaonan

Qingdao University of Science and Technology

Have u solved this problem? I did similar calculation by G16 with fragments containing Ti, "EnCoef did 100 forward-backward iterations" just repeated.

Alexis Otero-Calvis

Universidade Internacional do Cuanza

The answer of Melek Hajji is the best solution. Did you try to do it?

Mohammed Nooraldeen Al-Qattan

Universiti Sains Malaysia

zaheer mahmod, thank you

What i do when Gaussian program can't met the convergence criteria?

In these days i'm trying to optimize the geometry of a polynuclear complex using G09 with B3LYP and 6-31++G(d,p) basis set (commands bellow). But at the end of 7th day of computation, i had a bad message:

4 answers

Asked 8 April 2020

Lucas Almir Cavalcante Minho

Greetings,

(...)

EnCoef did 3 forward-backward iterations

>>>>>>>>>> Convergence criterion not met.

SCF Done: E(RB3LYP) = -4724.56420437 A.U. after 129 cycles

NFock=128 Conv=0.31D-07 -V/T= 2.0040

Convergence failure -- run terminated.

Error termination via Lnk1e in C:\G09W\l502.exe at Sun Mar 29 18:34:42 2020.

Job cpu time: 7 days 7 hours 17 minutes 52.0 seconds.

File lengths (MBytes): RWF= 369 Int= 0 D2E= 0 Chk= 46 Scr= 1

It took so long to failure. Can i continue this job using my checkpoint file? Is it worth continuing or should i start a new job?

command (first line)

#n B3LYP/6-31++G(d,p) Opt Pop=(Reg, Orbitals=9) Formcheck

How can I resolve the 'convergence failure' error in Gaussian 09?

I deal with the calculations of QM charges for protein fragments. Each fragment consists of aproximately 250 non-hydrogens atoms.

86 answers

Asked 31 March 2015

Alzbeta Tuerkova

Hello everyone,

Currently I started these calculation using B3LYP theory level, NPA distribution scheme and 6-31G* basis set.

I ran these calculations for 41 fragments. However, only 20 of them ended with the 'Normal termination'. The remaining 20 fragments ended with this error message:

>>>>>>>>>> Convergence criterion not met.

SCF Done: E(RB3LYP) = -14532.8135584 A.U. after 129 cycles

NFock=128 Conv=0.48D-03 -V/T= 2.0071

Convergence failure -- run terminated.

Error termination via Lnk1e in /afs/ics.muni.cz/software/g09-D01/em64t.sse4.2/g09/l502.exe at Sat Mar 28 13:01:44 2015.

Do you have any idea how to solve this problem?

How to solve Error termination in NtrErr: NtrErr Called from FileIO in Gaussian 09?

One of my coordination compounds calculations had the following error in Gaussian 09. Error termination in NtrErr: NtrErr Called from FileIO. Does anyone have an idea how it can be resolved?

2 answers

Asked 24 April 2023

Matheus Gomes

How can I restart a Gaussian calculation from its endpoint?

I was running an optimization+frequency calculation of a metal-containing compound on G16W. After running the job for several hours one of my mates mistakenly stopped the Gaussian running window. This also occurred due to the disturbance of electricity some other times. It is very annoying.

10 answers

Asked 5 April 2020

Titon Saha

Can anyone help me to start that specific calculation from its endpoint?

My input is given below:

%chk=C:\Users\TITONS~1\AppData\Local\Temp\gv4_5_2020_22_19_49\Preview_r1cql.chk

# opt freq=vcd b3lyp/genecp geom=connectivity

0 1

C 1.21691427 -0.44678615 0.02945608

C 0.41006320 0.63773189 0.76729887

C -1.00351688 0.10789379 1.07170477

N 0.31257287 1.83625290 -0.07824417

O 2.28845401 -0.10487705 -0.94107430

O 0.94847830 -2.04466726 0.27522962

H -0.21135640 2.54048539 0.40087452

H -0.14772695 1.60329011 -0.93489603

H 0.90258400 0.88700207 1.68391636

S -1.82285056 -0.30677997 -0.45313555

H -1.56412120 0.86142255 1.58436177

H -0.93255454 -0.76449906 1.68716806

H -1.13650322 -1.22932454 -1.08078103

H 1.23048201 2.18030361 -0.27591034

Cd 2.59298109 -1.96734827 -0.70776863

1 2 1.0 5 1.5 6 1.0

2 3 1.0 4 1.0 9 1.0

3 10 1.0 11 1.0 12 1.0

Are their any clear indications that the SCF will not converge for a SPE calculation in Gaussian?

Of 54 atoms in my structure (a solute and a water molecule) in an implicit solvent (water), using Gaussian 09, I performed a high level DFT geometry optimisation: wb97xd/6-311++g(2df,2p). Using the optimised structure I am trying to perform an MP2/aug-cc-pVTZ single point energy calculation. It is taking a very long time to complete (16 cores on 1 node and I'm still waiting after 3 days). I have included scf=(qc,maxcycle=1024).

11 answers

Asked 20 August 2015

Anthony Nash

My question; given the output below does it look as though the calculation will ever complete? Or, is it 'circling the drain'?

I would also like to know what "QCLLim is confused" means.

Many thanks

Anthony

Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 295.

Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2663 2446.

Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1526.

Iteration 1 A^-1*A deviation from orthogonality is 5.12D-08 for 2296 2294.

Iteration 2 A*A^-1 deviation from unit magnitude is 2.55D-15 for 280.

Iteration 2 A*A^-1 deviation from orthogonality is 2.16D-15 for 3291 32.

Iteration 2 A^-1*A deviation from unit magnitude is 6.66D-16 for 236.

Iteration 2 A^-1*A deviation from orthogonality is 2.68D-16 for 2588 970.

Gradient too large for Newton-Raphson -- use scaled steepest descent instead.

Minimum is close to point 3 DX= 3.60D-02 DF= -1.61D-04 DXR= 4.30D-02 DFR= 1.85D-03 which will be used.

Gradient too large for Newton-Raphson -- use scaled steepest descent instead.

Accept linear search using points 1 and 2.

Gradient too large for Newton-Raphson -- use scaled steepest descent instead.

Accept linear search using points 1 and 2.

LinEq1: Iter= 0 NonCon= 1 RMS=1.79D-05 Max=1.27D-03 NDo= 1

AX will form 1 AO Fock derivatives at one time.

LinEq1: Iter= 1 NonCon= 1 RMS=5.25D-06 Max=3.44D-04 NDo= 1

LinEq1: Iter= 2 NonCon= 1 RMS=1.79D-06 Max=8.20D-05 NDo= 1

LinEq1: Iter= 3 NonCon= 1 RMS=3.51D-07 Max=2.27D-05 NDo= 1

LinEq1: Iter= 4 NonCon= 1 RMS=1.63D-07 Max=9.52D-06 NDo= 1

LinEq1: Iter= 5 NonCon= 1 RMS=4.58D-08 Max=2.70D-06 NDo= 1

LinEq1: Iter= 6 NonCon= 1 RMS=2.06D-08 Max=1.19D-06 NDo= 1

LinEq1: Iter= 7 NonCon= 0 RMS=1.04D-08 Max=2.30D-07 NDo= 1

Linear equations converged to 5.524D-08 5.524D-07 after 7 iterations.

Accept linear search using points 1 and 2.

Minimum is close to point 2 DX= -1.07D-03 DF= -1.41D-10 DXR= 1.07D-03 DFR= 1.14D-06 which will be used.

LinEq1: Iter= 0 NonCon= 1 RMS=4.41D-08 Max=2.39D-06 NDo= 1

LinEq1: Iter= 1 NonCon= 1 RMS=2.65D-08 Max=2.19D-06 NDo= 1

LinEq1: Iter= 2 NonCon= 1 RMS=1.14D-08 Max=2.49D-07 NDo= 1

LinEq1: Iter= 3 NonCon= 1 RMS=6.58D-09 Max=2.22D-07 NDo= 1

LinEq1: Iter= 4 NonCon= 1 RMS=4.14D-09 Max=1.91D-07 NDo= 1

LinEq1: Iter= 5 NonCon= 1 RMS=1.50D-09 Max=5.61D-08 NDo= 1

LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-09 Max=2.73D-08 NDo= 1

LinEq1: Iter= 7 NonCon= 1 RMS=1.14D-09 Max=1.38D-08 NDo= 1

LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-09 Max=2.65D-08 NDo= 1

LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-09 Max=3.05D-08 NDo= 1

LinEq1: Iter= 10 NonCon= 1 RMS=1.18D-09 Max=1.61D-08 NDo= 1

LinEq1: Iter= 11 NonCon= 1 RMS=6.90D-10 Max=1.29D-08 NDo= 1

LinEq1: Iter= 12 NonCon= 1 RMS=5.19D-10 Max=8.95D-09 NDo= 1

LinEq1: Iter= 13 NonCon= 1 RMS=5.84D-10 Max=8.23D-09 NDo= 1

LinEq1: Iter= 14 NonCon= 1 RMS=4.89D-10 Max=5.58D-09 NDo= 1

LinEq1: Iter= 15 NonCon= 1 RMS=5.05D-10 Max=6.42D-09 NDo= 1

LinEq1: Iter= 16 NonCon= 1 RMS=3.51D-10 Max=3.42D-09 NDo= 1

LinEq1: Iter= 17 NonCon= 0 RMS=2.44D-10 Max=2.83D-09 NDo= 1

Linear equations converged to 3.476D-10 3.476D-09 after 17 iterations.

LinEq1: Iter= 0 NonCon= 1 RMS=1.88D-08 Max=2.20D-07 NDo= 1

LinEq1: Iter= 1 NonCon= 1 RMS=5.39D-09 Max=8.12D-08 NDo= 1

LinEq1: Iter= 2 NonCon= 1 RMS=4.73D-09 Max=6.98D-08 NDo= 1

LinEq1: Iter= 3 NonCon= 1 RMS=2.82D-09 Max=3.38D-08 NDo= 1

LinEq1: Iter= 4 NonCon= 1 RMS=1.95D-09 Max=2.85D-08 NDo= 1

LinEq1: Iter= 5 NonCon= 1 RMS=1.80D-09 Max=2.01D-08 NDo= 1

LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-09 Max=1.82D-08 NDo= 1

LinEq1: Iter= 7 NonCon= 1 RMS=6.16D-10 Max=7.13D-09 NDo= 1

LinEq1: Iter= 8 NonCon= 1 RMS=5.44D-10 Max=6.63D-09 NDo= 1

LinEq1: Iter= 9 NonCon= 1 RMS=6.08D-10 Max=7.66D-09 NDo= 1

LinEq1: Iter= 10 NonCon= 1 RMS=5.10D-10 Max=7.21D-09 NDo= 1

LinEq1: Iter= 11 NonCon= 1 RMS=3.96D-10 Max=4.01D-09 NDo= 1

LinEq1: Iter= 12 NonCon= 1 RMS=2.71D-10 Max=3.59D-09 NDo= 1

LinEq1: Iter= 13 NonCon= 1 RMS=2.04D-10 Max=2.27D-09 NDo= 1

LinEq1: Iter= 14 NonCon= 1 RMS=2.36D-10 Max=2.26D-09 NDo= 1

LinEq1: Iter= 15 NonCon= 1 RMS=2.44D-10 Max=2.76D-09 NDo= 1

LinEq1: Iter= 16 NonCon= 1 RMS=2.08D-10 Max=2.57D-09 NDo= 1

LinEq1: Iter= 17 NonCon= 0 RMS=1.96D-10 Max=2.10D-09 NDo= 1

Linear equations converged to 2.220D-10 2.220D-09 after 17 iterations.

QCLLim is confused: Bigger=T Turned=T

NLin= 3 IMin12= 1 2 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00

X = 0.000D+00 1.000D+00 2.000D+00

DE= 0.000D+00 5.184D-11 8.322D-10

LinEq1: Iter= 0 NonCon= 1 RMS=1.15D-08 Max=1.38D-07 NDo= 1

LinEq1: Iter= 1 NonCon= 1 RMS=6.34D-09 Max=1.01D-07 NDo= 1

LinEq1: Iter= 2 NonCon= 1 RMS=4.57D-09 Max=7.15D-08 NDo= 1

LinEq1: Iter= 3 NonCon= 1 RMS=2.12D-09 Max=3.09D-08 NDo= 1

LinEq1: Iter= 4 NonCon= 1 RMS=2.10D-09 Max=2.33D-08 NDo= 1

LinEq1: Iter= 5 NonCon= 1 RMS=1.28D-09 Max=1.45D-08 NDo= 1

LinEq1: Iter= 6 NonCon= 1 RMS=7.91D-10 Max=1.05D-08 NDo= 1

LinEq1: Iter= 7 NonCon= 1 RMS=5.56D-10 Max=6.68D-09 NDo= 1

LinEq1: Iter= 8 NonCon= 1 RMS=4.93D-10 Max=7.23D-09 NDo= 1

LinEq1: Iter= 9 NonCon= 1 RMS=6.15D-10 Max=8.48D-09 NDo= 1

LinEq1: Iter= 10 NonCon= 1 RMS=7.11D-10 Max=8.51D-09 NDo= 1

LinEq1: Iter= 11 NonCon= 1 RMS=5.40D-10 Max=7.07D-09 NDo= 1

LinEq1: Iter= 12 NonCon= 1 RMS=4.21D-10 Max=5.07D-09 NDo= 1

LinEq1: Iter= 13 NonCon= 1 RMS=3.13D-10 Max=3.44D-09 NDo= 1

LinEq1: Iter= 14 NonCon= 1 RMS=2.42D-10 Max=2.47D-09 NDo= 1

LinEq1: Iter= 15 NonCon= 1 RMS=2.01D-10 Max=2.45D-09 NDo= 1

LinEq1: Iter= 16 NonCon= 1 RMS=1.85D-10 Max=2.36D-09 NDo= 1

LinEq1: Iter= 17 NonCon= 1 RMS=1.64D-10 Max=1.52D-09 NDo= 1

LinEq1: Iter= 18 NonCon= 0 RMS=1.09D-10 Max=1.34D-09 NDo= 1

Linear equations converged to 1.381D-10 1.381D-09 after 18 iterations.

LinEq1: Iter= 0 NonCon= 1 RMS=6.06D-08 Max=6.90D-07 NDo= 1

LinEq1: Iter= 1 NonCon= 1 RMS=1.27D-08 Max=1.37D-07 NDo= 1

LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-09 Max=6.68D-08 NDo= 1

LinEq1: Iter= 3 NonCon= 1 RMS=2.64D-09 Max=3.13D-08 NDo= 1

LinEq1: Iter= 4 NonCon= 1 RMS=1.95D-09 Max=2.42D-08 NDo= 1

LinEq1: Iter= 5 NonCon= 1 RMS=1.71D-09 Max=2.54D-08 NDo= 1

LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-09 Max=1.66D-08 NDo= 1

LinEq1: Iter= 7 NonCon= 1 RMS=7.63D-10 Max=1.13D-08 NDo= 1

LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-10 Max=6.37D-09 NDo= 1

Linear equations converged to 7.330D-10 7.330D-09 after 8 iterations.

Search did not lower the energy significantly.

No lower point found -- try reversing direction.

Search did not lower the energy significantly.

No lower point found -- switch to scaled steepest descent.

Minimum is close to point 10 DX= 0.00D+00 DF= 0.00D+00 DXR= 0.00D+00 DFR= 0.00D+00 which will be used.

LinEq1: Iter= 0 NonCon= 1 RMS=7.08D-08 Max=7.87D-07 NDo= 1

LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-08 Max=1.47D-07 NDo= 1

LinEq1: Iter= 2 NonCon= 1 RMS=4.89D-09 Max=6.60D-08 NDo= 1

LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-09 Max=2.87D-08 NDo= 1

LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-09 Max=2.46D-08 NDo= 1

LinEq1: Iter= 5 NonCon= 1 RMS=1.27D-09 Max=1.70D-08 NDo= 1

LinEq1: Iter= 6 NonCon= 1 RMS=8.90D-10 Max=1.12D-08 NDo= 1

LinEq1: Iter= 7 NonCon= 1 RMS=7.69D-10 Max=1.18D-08 NDo= 1

LinEq1: Iter= 8 NonCon= 1 RMS=8.62D-10 Max=1.07D-08 NDo= 1

LinEq1: Iter= 9 NonCon= 1 RMS=1.01D-09 Max=1.30D-08 NDo= 1

LinEq1: Iter= 10 NonCon= 0 RMS=7.41D-10 Max=8.17D-09 NDo= 1

Linear equations converged to 8.552D-10 8.552D-09 after 10 iterations.

Search did not lower the energy significantly.

No lower point found -- try reversing direction.

"Error termination in NtrErr: NtrErr called from FIOCnC." How this error could be solved?

Hello everyone. I am doing a hyperpolarizability calculation for an organic molecule with BPW91/6-31G(d) levels in a 64-bit windows system with 8 GB RAM. The drive where output file and checkpoint file gets saved has a memory of 500+ GB.

19 answers

Asked 5 October 2019

Premkumar G.

%nprocshared=4

%mem=1350MB

The molecule has 44 atoms and 172 electrons. It is a neutral, singlet molecule.

It was initially optimized with the above levels with "opt freq" keyword and the output file was saved as an input file with appropriate keywords for hyperpolarizability calculation and started processing in Gaussian 09W . The following error was found within 1 day,

Error termination in NtrErr:

NtrErr called from FIOCnC.

Maximum no. of cores per processor is 6. But the calculation didn't get started when %nprocshared is given as 5 or 6.

Could anyone please post a reason and solution for this error message?

How can I circumvent Bend failed for angle errors in Gaussian?

I have a compound with a particular functional group surrounded by water molecules. I am using Gaussian G09 to optimise, first with HF/6-31+g** and then I will progressively move higher per stable structure. Unfortunately, of the twenty different model arrangements (4 functional groups I am interested in and 8, 10, 12, 14, 16) water molecules neighbouring) only three of the twenty ran successfully. The others suffered from the following error (atom numbers will have been different obviously):

15 answers

Asked 24 March 2015

Anthony Nash

Hi all,

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Using GEDIIS/GDIIS optimizer.

Bend failed for angle 39 - 70 - 68

Tors failed for dihedral 15 - 39 - 70 - 68

Tors failed for dihedral 51 - 39 - 70 - 68

Tors failed for dihedral 69 - 68 - 70 - 39

FormBX had a problem.

Error termination via Lnk1e in /usr/local/g09_d01/l103.exe at Tue Mar 24 10:12:24 2015.

When I investigate this further, the first failure (Bend on the angle 39, 70, 68) is an angle between the oxygen and hydrogen of a water, followed by the hydrogen of a hydroxyl group. It turns out to be exactly 180 degrees. I understand the optimisation algorithm in gaussian struggles with inline angle.

Surely, restarting with a different arrangement to the water molecules isn't the best or only solution? Any tips or suggestions are very grateful.

Thanks

Anthony

What is the best approach to fix the Annihilation of the first spin contaminant error in Gaussian16?

Hello everyone, I am having trouble optimizing my Gaussian run with Manganese. I have the charge at 0 and multiplicity at 6.

3 answers

Asked 27 May 2021

Tae Lim

The 1st error looks something like this:

"Annihilation of the first spin contaminant:

S**2 before annihilation 9.9746, after 8.9748

Convergence failure -- run terminated."

With trying something like this:

#P B3LYP/6-31+G* Opt=CalcAll scrf=(read)

The 2nd error looks something like this:

"Using GEDIIS/GDIIS optimizer.

Bend failed for angle 8 - 9 - 21

Tors failed for dihedral 5 - 8 - 9 - 21

Tors failed for dihedral 10 - 8 - 9 - 21

Tors failed for dihedral 8 - 9 - 21 - 20

FormBX had a problem."

With trying something like this:

"#P B3LYP/6-31+G* Opt=CalcFC scrf=(read) SCF=(maxcycles=256)"

Please let me know what I can do to approach these errors on gaussian 16.

How to efficiently optimize large molecules using Gaussian?