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gaussian error 9999 Ware Shoals, South Carolina

Fixing the Error You will need to check variables and the z-matrix of the atoms in question to make sure there are no atoms closed together. Error termination via Lnk1e in /disc30/g98/l103.exe. I always do that when I have transition metal compounds.Best wishes,Paul Kiprof---------------------------------------------------------------------------6. FOUND A STRING AS INPUT.

For example, request 12 processors on 1 node to enhance visualization throughput: 'srun --x11 --nodes=1 --ntasks=12 --time=2:00:00 --pty /bin/bash' load modules gaussian and gaussview; start gaussviewmodule load gaussianmodule load gaussviewgviewTutorials are available. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/l502.exe Solution: One SCF cycle has a default of maximum 128 steps, and this was exceeded without convergence achieved. The second derivative matrix: r1 a1 r1 1.11812 a1 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 1.11812 RFO step: Lambda=-4.87013344D-04 EMin= 1.60000000D-01 Linear search not attempted -- first point. Please check the input file because there is an error on it.

If it works,thenThen try B3LYP/6-31G* afterwards with guess=read in the input. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. I don't have much experience with it, and I have a structure for which I have constrained four dihedral angles for an optimisation. Nakai, T.

It will create worse initial guess and cause this problem. 3. … Error termination in NtrErr: NtrErr Called from FileIO. Bearpark, J. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 I don't think this error has any significant effect at 0K since these rotations are "frozen out" and hence really do act as vibrations.

I am currentlydoing something similar for a 20 atom system using ab initio methods anddon't have much experience with semi-empirical ones.In general you have to start as close as possible to Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/l502.exel Solution: Problem with DIIS. NBasis= 19 RedAO= T NBF= 10 1 3 5 NBsUse= 19 1.00D-06 NBFU= 10 1 3 5 Harris functional with IExCor= 205 diagonalized for initial guess. Determination of dummy atom variables in z-matrix conversion failed Description of Error At the end of your output, you get lines such as Error termination request processed by link 9999.

J. eigenvalues -- 2.06733 2.63561 2.96570 3.97780 Condensed to atoms (all electrons): 1 2 3 1 O 8.333071 0.267909 0.267909 2 H 0.267909 0.316090 -0.018443 3 H 0.267909 -0.018443 0.316090 Mulliken atomic If the products are higher in free energy than the reactants, there must be a barrier. Sonnenberg, M.

Search for a local minimum. It looks like some progress was made judging by the small change in the energy in your final step. You can repeat the iteration from the latest geometry with keyword Geom=check and add maxcyc=100 for example. 2. … Annihilation of the first spin contaminant:. Operation on file out of range Description of Error At the end of your output, you get a line such as Error termination in NtrErr: NtrErr Called from FileIO.

Turn it off completely, e.g. There are several ways to restart your job. Integral buffers will be 131072 words long. Anthony Nash University College London Can anyone explain a consistent link 9999 error during TS with Gaussian?

Please provide me updated and latest solutions for this problem. The z-matrix variable section is ignored, but it may be attempted to be interpreted as basis set information. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 10 Scr= 1 Explanation of Error This is an input error. Estimate disk for full transformation -677255533 words.

I am picking up more from asking questions than from trawling through the Gaussian documentation. Ogliaro, M. I believe restarting the calculation will result the same problem. Fixing the Error Delete the extra blank line.

I only ask, as I might have followed some bad advice from a colleague who suggested that I don't perform protonation from single lone H+. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 1.79033 -0.00026 -0.00005 -0.00012 -0.00016 1.79017 a1 1.84253 -0.00024 -0.00127 0.00005 -0.00123 1.84131 Item Value The protonation of glucose is only the very first intermediate (there are somewhere between 8 to 15 intermediates).

One can carry out a series of linked jobs (--Link1--). How many degrees of freedom are in this system? Cioslowski, and D. Which mean is that your file name of the split is the same as the other users.

Problem with the distance matrix. So i m a very beginner in this field. Link 9999 Description of Error At the end of your output, you get lines such as Error termination request processed by link 9999. The order of the atoms areexactly the same.

This happens, for example, if you set GAUSS_SCRDIR to a directory that doesn't exist. Once this structure is sufficiently refined you may be able to use it to better effect than your current one in a QST3 calculation. Thisproblem can be minimized by using smaller basis sets. I changed PM5 to PM3, and ran the TS.

Unfortunately it's just harder to find TS's than minimum energy structures. Cl 1 2.2 3 90. 2 180. Job cpu time: 0 days 0 hours 0 minutes 0.6 seconds. This will increase the # ofSCF cycles up to the desired number (1000 in this case).

As for the other methods, please refer to the manual of gaussian program which provides several alternatives to solve the convergence problem. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Youtube may be consulted for useful introductory and advanced user instruction.References:[1] Home: http://computing.chem.wisc.edu/software/g98.php[2] Troubleshooting: http://docs.notur.no/application-support/chemistry-applications/gaussian-1/gaussian-03-1/troubleshooting-gaussian-calculations[3] http://chemistry.ncssm.edu/book/Chap18Gaussian.pdf[4] http://chemistry.umeche.maine.edu/Modeling/GGGauss.html[5] http://superbeton.wordpress.com/2007/07/08/gaussian-error-messages/   High Performance Computing |  Crawford Hall | 10900 Euclid Avenue, Cleveland, OH 44106 Rega, J.

KLT.ge.NIJTC in GetRSB. If NVar is less than NDIF, it usually means that your z-matrix has too many constraints, not appropriate to the actual symmetry.