CCL:G: End of a frequency job
- From: Orlin Blajiev <Orlin.Blajiev-*-vub.ac.be>
- Subject: CCL:G: End of a frequency job
- Date: Mon, 25 Aug 2008 11:25:44 +0200
Sent to CCL by: Orlin Blajiev [Orlin.Blajiev++vub.ac.be]
Hi everybody,
I ave a question about the Gaussian output. After the freq job was
written to the output the following appears just before the end:
================
Item Value Threshold Converged?
Maximum Force 0.011836 0.000450 NO
RMS Force 0.003572 0.000300 NO
Maximum Displacement 0.195621 0.001800 NO
RMS Displacement 0.037814 0.001200 NO
Predicted change in Energy=-2.775552D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Test job not archived.
1\1\GINC-HYDRA18\Freq\UB3LYP\Gen\C2H2Ag12N3S2(2)\BLAJIEV\25-Aug-2008\0
\\# freq ub3lyp/Gen pop=full geom=checkpoint gfprint # scf=(cdiis MaxC
onventionalCycles=1000 maxcycle=1000) nosymm iop(7/33=1) # charge=chec
kpoint Pseudo=cards\\0amtd\\0,2\Ag,-2.845453,2.096181,-0.064019\Ag,-0.
76016,2.494365,2.185292\Ag,-3.413304,-0.025746,
==================================
Why it is trying the optimization step again if the optimization was
succefuly completed already?
Best regards,
Orlin
--
Orlin Blajiev
Department Materials and Chemistry(MACH)/Research Group META
Vrije Universiteit Brussel
Pleinlaan 2 - B 1050 Brussels - Belgium
tel: 32 2 6293538 (secr. 3255)
fax: 32 2 6293200
mail: blajiev+/-vub.ac.be
http://www.vub.ac.be/META