L502 Error In Gaussian
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of range 7 End of file in GetChg 8 Change in point group or standard orientation 9 Unrecognized atomic symbol 10 Convergence convergence failure gaussian failure -- run terminated 11 FOPT requested but NVar= XX while NDOF= YY
Gaussian Maxcycle
12 Unable to project read-in occupied orbitals. 13 KLT.ge.NIJTC in GetRSB 14 Symbol XXX not found in Z-matrix 15
Gaussian Error Messages
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 l103.exe error in 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 commu
Place Order Request Quote Terms & Conditions Sales Agents More … error termination in ntrerr in gaussian Home Current Schedule Inquire Register Photos Home Gaussian Contributors error termination via lnk1e Remembering John Pople Honors/Tributes Home Gaussian in Education Other Links of Interest Home error in internal coordinate system Register Product Sales Agents Mailing List Send Email Address/Phone Info More … Gaussian 09 Links The following table lists the component programs of https://www.ace-net.ca/wiki/Gaussian_Error_Messages Gaussian 09—known as links—along with their primary functions: L0 Initializes program and controls overlaying L1 Processes route section, builds list of links to execute, and initializes scratch files L101 Reads title and molecule specification L102 Fletcher-Powell optimizations L103 Berny optimizations to minima and TS, STQN transition http://www.gaussian.com/g_tech/g_ur/m_linklist.htm state searches L105 Murtaugh-Sargent optimizations L106 Numerical differentiation of forces/dipoles to obtain polarizability/ hyperpolarizability L107 Linear-synchronous-transit (LST) transition state search L108 Unrelaxed potential energy surface scan L109 Newton-Raphson optimization L110 Double numerical differentiation of energies to produce frequencies L111 Double numerical differentiation of energies to compute polarizabilities and hyperpolarizabilities L112 Performs the Self-Consistent Virial Scaling method (SCVS), T. A. Keith's extension of [Lowdin59, Magnoli82, Lehd91] L113 EF optimization using analytic gradients L114 EF numerical optimization (using only energies) L115 Follows reaction path using GS3 algorithm L116 Numerical self-consistent reaction field (SCRF) L117 Performs IPCM solvation calculations. L118 BOMD calculations L120 Controls ONIOM calculations L121 ADMP calculations L122 Counterpoise calculations L123 Follows reaction path using the HPC algorithm (and others) L124 Performs ONIOM with PCM and external-iteration PCM L202 Reorients coordinates, calculates symmetry, and che
error you can use scf keywords such as scf=maxcycle=500 NOSYMManother comment is use different basis set for Fe atom (see extrabasis http://www.ccl.net/chemistry/resources/messages/2009/06/19.010-dir/index.html keyword from help or manual).please let me know if you could not solve this problem.RegardsB.H--- On Fri, 6/19/09, Naser Eltaher Eltayeb nasertaha90/./yahoo.co.uk
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ResourcesHPC Resource ViewServersStorage & QuotaOther HPC ResourcesHPC ActivitiesHPC System UpgradeHPC NewsHPC Event CalendarSeminar & TrainingResearch Publications & Scholarly MaterialsHPC StatisticsContact UsStaffAdvisory Committee Recent site activityGadgetron Installation Sampleedited by Sanjaya GajurelSoftware Installation Guideedited by Sanjaya GajurelGadgetron Installation Samplecreated by Sanjaya GajurelMotionCorr & MotionCor2edited by Sanjaya GajurelReference for Deep Learningedited by Sanjaya GajurelView All HPC Home > Software Guide > Gaussian Contents1 Gaussian2 GaussView: Graphical User Interface for Gaussian3 Important Notes4 Installed Versions5 Running Gaussian on the cluster5.1 Running a serial job5.2 Running a parallel job6 GaussView 5 Interactive SessionGaussianGaussian is a widely-used computational quantum-chemistry program. It does electronic-structure calculations and standard quantum chemical calculations. Among the methods available are simple molecular mechanics (such as Amber force field), semi-empirical methods (such as CNDO), Hartree-Fock (restricted and unrestricted), MPn (Mollar-Plesset perturbation theory of order n=2,3,4), CI (Configuration-Interaction), CC (Coupled-Cluster), Multi-configurational SCF (such as CAS-SCF) and various DFT (Density-Functional Theory) methods. Specific to Gaussian are high-accuracy energy methods (G2, CBS). It can be used to obtain electronic properties, molecular geometries, vibrational frequencies, orbitals, reaction profiles, and much more. For a more complete list see this Overview.GaussView: Graphical User Interface for GaussianGaussView 5 establishes an interactive visual environment to import or build the molecular structures that interest you; set up, launch, monitor and control Gaussian calculations,; and, retrieve and view the results, all without ever leaving the application. GaussView 5 reference materials provide tutorials and detailed documentation to access the full capabilities of the interface. Guidance to use GaussView 5 in an interactive session with Gaussian appears below. Important NotesDue to licensing restrictions, you must make a specific request to to be able to use Gaussian.Don't copy checkpoint files from other users. You may run into ownership and file permission issuesMatch the number of processor (ppn) to the value for the field "%NProcShared" in the input fileYou may get out-of-memory error & ma