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Error termination via Lnk1e in /usr/local/g09/l123.exe at Wed Jun 4 02:08:00 2014. In a nutshell I'm filled with regrets but also with hope, and that is called "living". Examine the beginning of the Gaussian output file for the interrupted job for lines like the following: Initial command: //g09/l1.exe "/scratch/chem/Gau-22066.inp" -scrdir="/scratch/chem/" Entering Link 1 = /g09/l1.exe PID= 22067. This FAQ will discuss some common cases.

Update is a synonym for ReCalc. One example is when you are going through all the parent-child relationships in a branch of a tree and there is one child who is parent of himself. La última línea del error indica que estás leyendo desde un archivo que no necesariamente existe. Estoy usando la siguiente línia de comandos: #P b3lyp/6-31+G** Opt=(qst2,redundant) geom=allcheck gfprint gfinput gfoldprint SCRF=(PCM,SOLVENT=WATER) Pero me da el siguiente error: Number 0 Base 40448 End 65536 End1 65536 Wr Pntr

So far only the iop(1/7=5) using G09 irc and a low level of theory has crashed with: Maximum number of corrector steps exceded. Downhill Proceed downhill from the input geometry. Now is there a way to get these calculations going until they reach nearly the starting and end structure? Computing time at UNAM's supercomputer known as ‘Miztli‘ is fully acknowledged.

By default, a GS2 IRC calculation steps 6 points in mass-weighted internal coordinates in the forward direction and 6 points in the reverse direction, in steps of 0.1 amu1/2 Bohr along You may want to consider increasing this a little first -- try these steps with the method you optimized to a TS with. Reply Leighton | April 25, 2015 at 2:32 PM Hi Joaquin, Unfortunately, the NoEigenTest did not change the situtation - although the good news is that the NoEigenTest ran fine and Have a nice day!

Have you seen this before? The remaining lines hold the isotope masses for the various atoms in the molecule, arranged in the same order as they appeared in the molecule specification section. You can specify alternative isotopes for IRC jobs using the ReadIsotopes option (see below). Restarting Numerical Frequency Calculations: Freq=(Numer,Restart) The Restart option to the Freq keyword may be used to restart a numerical frequency calculation.

COORDINATE SYSTEM SELECTION OPTIONS MassWeighted Follow the path in mass-weighted Cartesian coordinates. Add your answer Question followers (13) See all Alam Mahboob Dongguk University Antonio Fernández-Ramos University of Santiago de Compostela Saisudhakar .. Energies reported relative to the TS energy of -1177.662975 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00006 -0.19244 2 0.00000 0.00000 3 -0.00005 0.12758 -------------------------------------------------------------------------- Total number of Reply rkonda98 | August 8, 2014 at 4:24 AM hi sir while i am optimizing 24 atoms file on Gaussian 03 but i am getting the following error dumping /fiocom/, unit

Thanks a lot! Report[=item] Controls which geometric parameters are reported by an IRC. All rights reserved.About us · Contact us · Careers · Developers · News · Help Center · Privacy · Terms · Copyright | Advertising · Recruiting We use cookies to give you the best possible experience on ResearchGate. However, academic discussions on pharmaceutical chemistry and the science of explosives are permitted.

Job cpu time: 1 days 20 hours 40 minutes 27.4 seconds. The convergence criteria for these steps as well as those for final convergence of the IRC itself can be set in the usual way with iop(1/7=n) A meaningful choice for n For DFT calculations, Int=UltraFine should be specified as well. On the other hand, if you add CalcFC to the option list along with Restart, the force constant will be computed at the beginning/next point of the restarted optimization. “Restarting” a

This latter part is usually performed through calculation of some kind of reaction coordinate. Restarting Analytic Frequency Calculations (and Other Long Jobs): # Restart Long running calculations with large amounts of intermediate data will require both the checkpoint file and the read-write file in order Most calculations use the HPC algorithm by default. The transition states were aquired with opt=qst3 and show only one imaginary frequency.

Por lo que veo tu nivel de teoría es adecuado, si bien el uso de b3lyp pudiera acaso ser cuestionable aunque nosotros hemos obtenidos buenos resultados (reproducciones experimentales) con dicho funcional. TS search is a frustrating (and rewarding) venture to say the least. No se si queda claro? joaquinbarroso | May 9, 2014 at 3:38 PM Pues si esa frecuencia de -54.23 corresponde a la separación O-N que buscas pues ya terminaste! Tried this over night and it worked quite ok but the job got terminated with: IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC- IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026506 Magnitude of corrector gradient = 0.0053373497 Magnitude of

From the looks it the IRC path in GView, I was only a few steps away from hitting the product minimum. I need to make my calculations at another conditions (e. Best wishes Reply saf85 | May 23, 2015 at 1:36 PM Hi Dr. But I have tried increasing the memory as well there is no queue issue joaquinbarrosoIt probably ran out of space on your disk or just the queue time expired if you're

The last structures are very far away in these calculations. Related About joaquinbarroso Theoretical chemist in his early thirties, in love with life and deeply in love with his woman. If you spill/injure yourself contact medical professionals and read the MSDS, do not post to this reddit. By default, both reaction path directions are followed.

Using the NoEigenTest keyword might help you but it will consume more computing time. by using the following path %mem=1gb # opt=(calcall) mp2/6-311++g(d,p) scf=(qc,maxcycle=5000) what wrong i dont know how to over come plz tell me sir Reply Partha Sarathi Sengupta | January 9, 2016 Cartesians Reports all Cartesian coordinates. Chemistry Links: Chemistry Dictionary ChemWiki Chemistry Jobs FAQ Online Chemistry Lectures Related Science Reddits: /r/biology /r/physics /r/biochemistry FAQs: Is ACS Membership Worth it?

I also get problems if I restart a calculation again, if I try to open with gaussview it says Unresolvable inconsistency between charge and multiplicity and orbital occupancies. rgreq-e202d556e91473ea53e1630ffe1221ac false CCL:G: gaussian 09: difficulties with IRC From: "Inbal Tuvi-Arad" Subject: CCL:G: gaussian 09: difficulties with IRC Date: Mon, 15 Feb 2010 22:09:22 +0200 Sent to CCL by: "Inbal Gracias Reply Leave a Reply Cancel reply Enter your comment here... Blogroll A Chemist in Theory Behind NMR lines chem-bla-ics Doctor Galactic Henry Rzepa's blog Steven Bachrach Stuart Cantrill's blog The Collapsed Wavefunction The Curious Wavefunction The Organic Solution Search

If two atom numbers are given, the coordinate is a bond stretch between the two atoms; three atom numbers specify an angle bend; and four atoms define a dihedral angle. Send to Email Address Your Name Your Email Address Cancel Post was not sent - check your email addresses! Magnitude of the gradient = 0.0001140 Calculation of REVERSE path complete. Similarly, if left unspecified, the default geometry convergence criterion for IRC calculations in some versions of Gaussian is set to iop(1/7=3000).

ReCorrect[=when] Controls testing-and-recomputing for the correction step of HPC and EulerPC IRCs. I've been using the B3LYP/6-311++G(d,p) level as this showed the least sharing of MOs due to lack of diffuse functions on lesser basis sets. Además, no me funciona con otras bases, ni tan siquiera con una hf/3-21G. Report without a parameter includes all of the generated internal coordinates.

These jobs can be restarted with a route section that consists of just the Restart keyword, as in this job: %Chk=myfile %RWF=/path/filename # Restart You will need to specify the name This is a typical output: IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000087 Magnitude of corrector gradient = 0.0000440598 Magnitude of analytic gradient = 0.0000465467 Magnitude of difference = 0.0000332442 Angle between rgreq-ea38a898057bd360af2492d65eb33a5e false For full functionality of ResearchGate it is necessary to enable JavaScript.