Error Link 9999 Gaussian
of range 7 End of file in GetChg 8 Change in point group or standard orientation 9 Unrecognized atomic symbol 10 Convergence gaussian maxcycle failure -- run terminated 11 FOPT requested but NVar= XX while NDOF= YY l103.exe error in gaussian 12 Unable to project read-in occupied orbitals. 13 KLT.ge.NIJTC in GetRSB 14 Symbol XXX not found in Z-matrix 15
Error In Internal Coordinate System
Variable X has invalid number of steps. 16 Problem with the distance matrix. 17 End of file in ZSymb 18 Linear search skipped for unknown reason 19 Variable index of 3000 on
Gaussian Errors
card XXX is out of range, NVar=XX 20 Unknown center XXX 21 Determination of dummy atom variables in z-matrix conversion failed 22 malloc failed 23 Charge and multiplicity card seems defective: 24 Attempt to redefine unrecognized symbol "XXXXX" 25 Inconsistency #2 in MakNEB 26 galloc: could not allocate memory 27 No such file or directory Normal Termination of Gaussian XX Normally Gaussian will terminate error message 2070 gaussian with a line such as Job cpu time: 0 days 6 hours 57 minutes 42.2 seconds. File lengths (MBytes): RWF= 4743 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 98. If a job fails without producing an error message (but with a normal looking output), it usually means that the job exceeded the allocated time (h_rt=HH:MM:SS) or, more rarely, that your disk quota has been exceeded. Erroneous Write Description of Error Near the end of the output, it reads something similar to Erroneous write. write 122880 instead of 4239360. fd = 3 Erroneous write. write 122880 instead of 4239360. fd = 3 writwa writwa: File exists or Erroneous write. write -1 instead of 3648000. fd = 4 writwa writwa: No space left on device or Erroneous write during file extend. write -1 instead of 8192 Probably out of disk space. Write error in NtrExt1 Explanation of Error Typically, this occurs when you have run out of disk space. This could potentially occur if the disk is physically full, or if you have exceeded your quota, or (more rarely) a network drive is unavailable because of a communic
Please check the output file of your calculation. Then you will find that the job actually fails to converge in
Gaussian Scf=qc
the end. Consequently, the program stoped via link 9999 automatically. geom=allcheck There are several ways to restart your job. First, increases the total number of SCF gaussian error analysis iterations using the keyword " MaxCycle=N ". Second, continue your calculation from the last updated geometry if your job is to optimize the structure. As https://www.ace-net.ca/wiki/Gaussian_Error_Messages for the other methods, please refer to the manual of gaussian program which provides several alternatives to solve the convergence problem. Yi-Ming Cheng From: "Mahmud Jelill mjelill!^!hiroshima-u.ac.jp" Reply-To: "CCL Subscribers" To: "Cheng, Yi ming " Subject: CCL:G: Gaussian error : any help? Date: Thu, 1 Jun 2006 http://www.ccl.net/chemistry/resources/messages/2006/06/06.002-dir/ 08:56:52 -0400 Sent to CCL by: "Mahmud Jelill" [mjelill###hiroshima-u.ac.jp] This is a multi-part message in MIME format. ------=_NextPart_000_000D_01C685A9.6A824F90 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: quoted-printable Dear CCLers, I have this error reoccuring with a number of different calculations sometimes at the beginning sometimes after a day or so calculation time. Any help? Error termination request processed by link 9999. Error termination via Lnk1e in /usr/local/intel/g03/l9999.exe at Thu = Jun 1 16:23:59 2006. Job cpu time: 0 days 5 hours 22 minutes 24.2 seconds. File lengths (MBytes): RWF=3D 11 Int=3D 0 D2E=3D 0 = Chk=3D 4 Scr=3D 1 Job cpu time: 0 days 5 hours 16 minutes 17.5 seconds. Best regards M Jelill ****************************************** ****************************************** Mahmud Jelill Center for Quanrum Life Science and, Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1 ,Higashi Hiroshima, =20 Hiroshima=20 Japan, 739-8526 ****************************************** ****************************************** ------=_NextPart_000_000D_01C685A9.6A824F90 Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: quoted-printable https://superbeton.wordpress.com/2007/07/08/gaussian-error-messages/ messages of Gaussian program and its solution. I collect all these from the internet, mailing list, and also my experiences when I use Gaussian. Physical-related error: 1. Estimate disk for full transformation -677255533 http://archive.ambermd.org/200909/0099.html words. Semi-Direct transformation. Bad length for file. You can set the MaxDisk keyword (http://www.gaussian.com/g_ur/k_maxdisk.htm) or you can split the RWF file using %RWF=loc1,size1,loc2,size2, … 1 word means 8 bytes. 2. Error due to memory error in usage: IMax=3 JMax=2 DiffMx= 0.00D+00 Unable to allocate space to process matrices in G2DrvN: NAtomX= 58 NBasis= 762 NBas6D= 762 MDV1= 6291106 MinMem= 105955841. It shows that Gaussian has 6 MW free memory but the computational requres 106 MW. Put the higher value of memory (at least 106 MW (848 MBytes)) in the input file of ‘mem'. Convergence error: 1. Error termination request processed by link 9999. error link 9999 Error termination via Lnk1e in /usr/local/intel/g03/l9999.exe at Thu = Jun 1 16:23:59 2006. Job cpu time: 0 days 5 hours 22 minutes 24.2 seconds. There are many reasons caused by this error. Usually, this error shows that the iteration is not convergence. First, check the maximum iteration number, if it is exceed the number, means the iteration is not yet finish. 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:. S**2 before annihilation 1.0036, after 0.0288. This caused by incorrect spin calculation. Also there are many reasons for this one. First, check the mehtod that you used whether you use restricted or unresctricted method. In my experince, this problem is usually occured when I used ‘small' method, for example HF for relatively complex system. Second, it can be happen due to very bad input geometry. It will create worse initial guess and cause this problem. 3. … Error termination in NtrErr: NtrErr Called from FileIO. Common error of the calculation when it exceed the maximum limit of the ‘maxcyc'. Continue the iteration by Geom=check or change the structure to get better initial gues
by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ] From: FyD Date: Mon, 7 Sep 2009 06:07:34 +0100 Dear manoj singh, ok this additional message does not help. I checked on a model structure & I was able to reproduce your error message. I wonder if the job did not converge because the number of steps exceeded. Could you check if you find in your Gaussian log file: Optimization stopped. or -- Number of steps exceeded, NStep= Your-value grep "Optimization stopped" your Gaussian.log grep "Number of steps exceeded" your Gaussian.log If so, you need to restart your optimization job using the best set of coordinates (Standard orientation) generated during the optimization process (the best set is not always the last one). regards, Francois > Dear Francois, > The last 100 lines of output are > > 13 H 0.129737 > 14 H 0.135303 > 15 C 0.934107 > 16 O -0.913020 > 17 O -0.860524 > 18 H 0.423584 > 19 N -0.674473 > 20 C -0.070434 > 21 H 0.152999 > 22 H 0.129947 > 23 C -0.044631 > 24 H 0.189984 > 25 C -0.335606 > 26 H 0.141633 > 27 H 0.186338 > 28 C -0.337741 > 29 H 0.171634 > 30 H 0.127896 > 31 C 0.768715 > 32 O -0.688328 > 33 N -0.814085 > 34 H 0.482813 > 35 C -0.248368 > 36 H 0.154056 > 37 H 0.144847 > 38 H 0.147514 > Sum of Mulliken charges= -1.00000 > Atomic charges with hydrogens summed into heavy atoms: > 1 > 1 C -0.053860 > 2 H 0.000000 > 3 H 0.000000 > 4 H 0.000000 > 5 C 0.765697 > 6 O -0.658077 > 7 N -0.410580 > 8 H 0.000000 > 9 C 0.199541 > 10 H 0.000000 > 11 C -0.011578 > 12 H 0.000000 > 13 H 0.000000 > 14 H 0.000000 > 15 C 0.934107 > 16 O -0.913020 > 17 O -0.436940 > 18 H 0.000000 > 19 N -0.674473 > 20 C 0.212511 > 21 H 0.000000 > 22 H 0.000000 > 23 C 0.145353 > 24 H 0.000000 > 25 C -0.007634 > 26 H 0.000000 > 27 H 0.000000 > 28 C -0.038211 > 29 H 0.000000 > 30 H 0.000000 > 31 C 0.768715 > 32 O -0.688328 > 33 N -0.331271 > 34 H 0.000000 > 35 C 0.198049 > 36 H 0.000000 > 37 H 0.000000 > 38 H 0.000000 > Sum of Mulliken charges= -1.00000 > Electronic spatial extent (au): = 5093.7635 > Charge= -1.0000 electrons > Dipole moment (field-independent basis, Debye): > X= 2.6693 Y= 2.3273 Z= 2.3222 Tot= 4.2349 > Quadrupole moment (field-independent basis, Debye-Ang): > XX= -149.2723 YY= -119.9052 ZZ= -122.6567 > XY= 11.6046 XZ= 6.9523 YZ= 3.4659 > Traceless Quadrupole moment (field-independent basis, Debye-Ang): > XX= -18.6609