gaussian error ntrerr called from fileio Varysburg New York

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gaussian error ntrerr called from fileio Varysburg, New York

File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Explanation of Error You have requested a full optimization (FOpt), including checking the variables to make sure the This caused by incorrect spin calculation. Please refer to the Gaussian page for more details. RUN Q-Chem!

I have posted how to do it! On replacing "Opt=(Redundant)" with "Stable=Opt" in the route section, the log file tells Eigenvectors of the stability matrix: Eigenvector 1: Triplet-A Eigenvalue=-0.0264435 =2.000 106 ->121 -0.18719 110 ->121 0.18052 110 ->122 I had no problems while I was calculating the same molecule at B3LYP/6-31G* . Or, maybe I should use existing chk file as an input.

SCF Done: E(RHF) = -2131.95693715 A.U. Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds. Thanks again..Diego UPV-ITQ Spain. The exact increment needed seems to depend on the job type and input details; 1GB is a conservative value determined empirically.

The SCF is confused. Usually, this error shows that the iteration is not convergence. File lengths (MBytes): RWF= 4743 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 98. You have typed in a variable name (in the above example, H3NNN) that is not in the z-matrix.

Another possibility is the checkpoint file, what happened is your checkpoint file has not be created, or optimization data (for first cycle) has not be saved in your checkpoint file. gauopt Performs optimizations of variables other than molecular coordinates. If your molecular system is very large, it will be really difficult to perform frequency calculations using MP2/6-311++g(d,p). Error termination via Lnk1e in /disc30/g98/l202.exe.

CX = 0.7995 ? Variable Value No. Could you help me figure out my mistake? Usually, it will come another noticement below this line 2. ..

Here is a collection of errors and their translations: Gaussian Error Translation to English Error termination in NtrErr: ntran open failure returned to fopen. FileIO: IOper= 2 IFilNo(1)=-20502 Len= 100 IPos= 4 Q= 98906272 dumping /fiocom/, unit = 1 NFiles = 14 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 596480 FType=2 Only HF, DFT, CCSD(T), CIS, and MP2/MP4 jobs will benefit from running with a %NProcShared=4 on dual core nodes. This problem occurs when using Gaussian both 2003 RevE.01 and 2009 RevB.01.

Setting %mem and %nproc don't solve the problem, instead they trigger the problem! testrt Route section syntax checker and non-standard route generation. First, the Gaussian optimization crashed because of "The wavefunction has an RHF -> UHF instability". fd = 4 orig len = 12288 left = 12288 g_write Disk quota or disk size exceeded.

Fill in your details below or click an icon to log in: Email (required) (Address never made public) Name (required) Website You are commenting using your WordPress.com account. (LogOut/Change) You are Fixing the Error The geometry optimization converged, but Gaussian couldn't convert back to the input z-matrix. A few pages above, you get a line such as Maximum Force 0.020301 0.000450 NO RMS Force 0.007068 0.000300 NO Maximum Displacement 0.078972 0.001800 NO RMS Displacement 0.023716 0.001200 NO Predicted Estimate disk for full transformation -677255533 words.

July 2013 Gaussian sometimes gives error messages, that merely transport the information that something went terribly wrong. When ROHF/6-31G* energy differs (more than 10^-4 Hartree) between Gaussian and Molpro Leaf on Fri May 20 09:49:51 2011 1. Mar 14, 2013 Gregorio García · Universidad Politécnica de Madrid I think is a problem related with the scf cycle, so it could be a good idea to get a firt cwxwwwxwwxwx December 23, 2008 at 8:13 am Reply well, hi admin adn people nice forum indeed.

Regards, Keshab superbeton September 4, 2010 at 2:42 am Reply I am not sure whether you are already solve that problem or not. rgreq-5c3e79c2a2376db6298afde9b8f0d82b false For full functionality of ResearchGate it is necessary to enable JavaScript. Fixing the Error This can indicate that your z-matrix is not correctly specified, if you go from a point group (e.g C2v) to a subgroup of the point group (C2 or But at cbs-qb3 level i got some errors.

Penyusunan koordinatmolekul 2.2. Error termination via Lnk1e in /disc30/g98/l301.exe. If your initial starting structure is not good, then you should ask if you can provide a better starting structure, for example, one optimized at a lower level of theory. Theme by Alx.

Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds.