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EstmFC Estimate the force constants using the old diagonal guesses. Move all the atoms around until you eliminate all the bonds crossing each other. A1 A(2,1,3) 100.004 -DE/DX = 0.0001 ! -------------------------------------------------------------------- The redundant internal coordinate definitions are given in the second column of the table. Are you reading it from another program?

D26 D(8,3,13,11) 146.6665 estimate D2E/DX2 ! ! A3 A(2,1,12) 106.4677 estimate D2E/DX2 ! ! Share Facebook Twitter LinkedIn Google+ 6 / 1 Popular Answers Zhenggang Xu · Texas A&M University You might need to look at the geometry, normally this error occurs if your molecule Fukuda, J.

Find the procedure in the post with the NBO calculations in this blog. But i think we need fully opt if the data is to be published. eigenvalues -- -6.12849 -1.96269 -1.17678 -1.06988 -1.04735 Beta occ. Modification specifications for geometry optimizations using Z-matrix coordinates have the following form: variable [new-value] [A|F|D] where variable is the name of a variable in the molecule specification, new-value is an optional

For HF and DFT calculations the code which checks this is run but seldom is it an issue, it is actually just after the SCF completes. You cannot use this option after an optimization dies because of a wrong number of negative eigenvalues in the approximate second derivative matrix. Retrieved from "" Search Quick Links Cluster Status Ask Support Get an Account Back to main website User Support User Guide Job Control Data Policies Storage System Software Modules Memory Management Try the ACDLabs website.

I don't know how to eliminate that error .and seeking your assistance to continue my work. The highest energy structure becomes the initial guess for the transition structure. Staroverov, T. Guess=Always can be used to prevent the wavefunction of a reactant-like structure from being used as a guess for the wavefunction of a product-like structure.

eigenvalues -- 17.42619 23.80479 23.85868 23.89086 49.83594 Beta virt. Technical questions like the one you've just found usually get answered within 48 hours on ResearchGate. Hope to hear from you soon.I thank you for your help. ------------------- Entering Gaussian System, Link 0=/pkg/chem/gaussian/g09/g09 Initial command: /pkg/chem/gaussian/g09c01/g09/l1.exe /work/j14erm00/ScanREDSMD_PS_LI_Test.gjf.36239/Gau-45831.inp -scrdir=/work/j14erm00/ScanREDSMD_PS_LI_Test.gjf.36239/ Entering Link 1 = /pkg/chem/gaussian/g09c01/g09/l1.exe PID= 45834. For example, this route section restarts a B3LYP/6-31G(d) Berny optimization to a second-order saddle point: %Chk=saddle2 # Opt=(TS,Restart,MaxCyc=50) Test The model chemistry and starting geometry are retrieved from the checkpoint file.

Zheng, J. Depending on the order that you add C1*I1+C2*I2-C3*I3+C4*I4 where C1 and C3 are large and of the same sign, if the integrals are all about the same size and C1*I1-C3*I3 is eigenvalues -- 0.16941 0.17590 0.18552 0.20442 0.20675 Beta virt. Internal Forces: Max 0.000049159 RMS 0.000013714 Search for a local minimum.

Here are some examples of wildcard use: * All atoms specified by Cartesian coordinates * * All defined bonds 3 * All defined bonds with atom 3 * This method will converge efficiently when provided with an empirical estimate of the Hessian and suitable starting structures. For example, the following input optimizes all non-hydrogen atoms within atoms 1-100 and freezes all other atoms in the molecule: noatoms atoms=1-100 notatoms=H Atoms can also be specified by ONIOM layer A14 A(2,3,9) 115.3819 estimate D2E/DX2 ! !

Maybe you're trying to finda TS that doesn't exist, because you skipped a step? > I am interested in a hydrolysis reaction pathway, using PM3 in > Gaussian 98:>> R-C-O-C-R' + ExpMin= 7.40D-03 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 eigenvalues -- 0.24278 0.25200 0.25993 0.26033 0.27512 Alpha virt. Inconsistency #2 in MakNEB At the end of your output, you get lines such as Standard basis: 3-21G (6D, 7F) Inconsistency #2 in MakNEB.

CalcHFFC is used with MP2 optimizations, and it is equivalent to CalcFC for DFT methods, AM1, PM3, PM3MM, PM6 and PDDG. The results ara more reliable. 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. From the top of my head I think this is the most important I can think of right now for any generic STEM grad student but if I think of something

Thank you, Agapito Reply joaquinbarroso | October 18, 2011 at 1:06 PM Hello Agapito, my friend who I still haven't met! Sometimes using opt=calcall helps Gaussian to avoid errors in the internal coordinates. For a review article on optimization and related subjects, see [Hratchian05a]. Zaouris I have been found the error in internal coordinates of your Gaussian Input file.

fd = 3 Erroneous write. Got a question you need answered quickly? eigenvalues -- 2.45435 2.47403 2.52286 2.53762 2.61038 Alpha virt. No such file or directory In the job output file you get something like PGFIO/stdio: No such file or directory PGFIO-F-/OPEN/unit=11/error code returned by host stdio - 2.

Posted Wed, 03/26/2014 - 12:40pm by jiy59 Hi, I am running Gaussian jobs on frank.