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

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.

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,

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?

Hello everyone,

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

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?

I seem to be consistently producing link 9999 errors during a TS search of a structure I generated from a mod-redundant scan geometry. As an example, I scan geometry modifying the bond length (fundamentally the position of the hydrogen) of hydrogen coming off a protonated water molecule (first frame) and finally bonding to oxygen of a carbon based molecule (e.g. enolization of the carbonyl group in glucose). I take the scan geometry of where the hydrogen is halfway between both molecules, and there is a slight adjustment of the O=C double bond (as this will change to a single bond upon associating with hydr0gen HO-C). Note: During the scan geometry, there are no major changes to the over all structure e.g., big steric clashes causing a large dihedral rotation of part of the glucose.

I have then tried a couple of basis sets.

# opt=(calcfc,ts) wb97xd/3-21+g* scrf=(solvent=water)

# opt=(calcfc,ts) wb97xd/6-31+g(d,p) scrf=(solvent=water)

With the smaller basis set I was hoping to approximate a TS structure and use it as a starting structure for a larger basis set. But in either case I produce the error:

Error termination request processed by link 9999.

Error termination via Lnk1e in /usr/local/g09/l9999.exe at Wed May 21 19:31:46 2014.

With the last optimisation step looking like this:

Item Value Threshold Converged?

Maximum Force 0.086348 0.000450 NO

RMS Force 0.014307 0.000300 NO

Maximum Displacement 0.874616 0.001800 NO

RMS Displacement 0.240702 0.001200 NO

Predicted change in Energy=-1.075204D-02

Optimization stopped.

-- Wrong number of Negative eigenvalues: Desired= 1 Actual= 4

-- Flag reset to prevent archiving.

Any ideas what I can do to rectify this problem. It is becoming a bit of a habit of Gaussian to kick out these errors every time I try a TS using a frame from mod red scan bond length.

I have now turned to QST3 using the first, last and intermediate scan step to determine my TS.

I am doing a single point calculation in Gaussian09 with casscf method. The input command is casscf (10,9)/ 6-31g*. The output shows an error like this

Convergence failure -- run terminated.

Error termination via Lnk1e in /home/app/gaussian/g09/l510.exe

Respected Scientific Community,

I am facing an issue with reading data in .chk file that I have just transferred (using win-SCP) from Gaussian installed on supercomputer.

I have tried the tutorial available on Gaussian website (from Gaussian step > Utilities > Fchk using my window-based laptop (Gaussian 09)

It generated the .fchk file with 0 kb.

I would be highly obliged If any lead assist me in this regard?

Hi all,

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):

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

I am running a DFT calculation using Gaussian 05,,, but the output / log file shows the above mentioned statement. I tried with all possible changes which can be made in input file and checked the space b/w the lines and keywords, but unable to get the converged structure. Can any one help me to solve this convergence problem?

My Input file is like this..

%mem=2GB

# opt freq b3lyp/6-31g geom=connectivity

Title card

0 1

C -6.02619527 9.44527291 -0.71253003

C -4.97668356 9.89555985 -1.74430456

C -5.41433211 9.54127357 -3.18798470

C -7.65683239 10.03305367 -2.44048523

C -7.30718981 10.22873199 -0.96683834

H -5.27098963 9.94279746 -4.16774469

H -4.82659707 10.95398877 -1.66069636

H -6.20196164 8.40208993 -0.83104254

H -7.85894719 9.00324965 -2.64166873

H -7.13425811 11.26665372 -0.78372848

O -6.53256968 10.46693586 -3.22290224

O -5.56381472 9.69389357 0.61729905

O -8.36655799 9.76938263 -0.10288899

C -8.90267268 10.86635140 -2.79984380

H -8.71454864 11.90018067 -2.60784077

H -9.72858740 10.54498701 -2.20802438

O -9.20429830 10.68541419 -4.18551448

H -8.46665363 10.98542331 -4.71919452

H -9.17399192 10.26804893 -0.26957573

H -5.39756593 10.62148689 0.73301079

O -4.05417354 9.58839301 -3.16755348

O -3.70377791 9.16457303 -1.47569403

H -3.58492919 9.53697555 -3.89463091

H -2.87727273 9.25288215 -2.08709783

B -1.71685742 8.59334576 -4.26508851

O -2.97405212 9.47014766 -4.68353092

H -3.33306313 9.06071177 -5.47655795

O -0.37714720 8.54894999 -5.03191713

H 0.22561508 7.94829750 -4.59308374

O -2.00900133 9.22803064 -2.58256445

H -1.38453846 8.69191602 -2.08439557

O -2.24696092 7.14354050 -4.13098207

H -1.61273913 6.59985936 -3.63238399

H -2.36881319 6.77772795 -5.00860295

And output file terminates as....

End of file reading connectivity.

Error termination via Lnk1e in /usr/local/g09_b01/g09/l101.exe

Hello, I'm currently just starting a project and getting to grips using Gaussian by re-running some calculations on the high performance server rather than on my laptop. However, 1 of the 6 files for some reason is crashing, 2 of the 5 files that worked were isomers of the one that's crashing. I've had a google around and it's suggesting that space could be an issue, however I re-ran one of the isomers that worked and it worked again, also the .chk file is being made correctly and looks about the same size as the successful runs. Additionally, the same input file is working on Gaussian on my laptop so I'm not really sure what is going on?

I've included the input (changed the extension from .com to .gjf to allow me to upload), checkpoint and output files, any help would be appreciated!

Thanks

Ryan

(Removed the files as it has been solved now, but for anyone else struggling, the error was:

Operation on file out of range.

FileIO: IOper= 1 IFilNo(1)= -526 Len= 197135 IPos= 0 Q= 47462339597640

dumping /fiocom/, unit = 1 NFiles = 81 SizExt = 524288 WInBlk = 512

defal = T LstWrd = 15486976 FType=2 FMxFil=10000)