From owner-chemistry@ccl.net Mon Aug 17 12:54:00 2015
From: "Dom Esan desan2*o*uic.edu" <owner-chemistry\a/server.ccl.net>
To: CCL
Subject: CCL: Obtaining dipole derivatives wrt x,y,z axes from a freq calc in g09
Message-Id: <-51590-150817124732-17394-bWGleKKGhXoRgQY2yaBbuQ\a/server.ccl.net>
X-Original-From: "Dom  Esan" <desan2^uic.edu>
Date: Mon, 17 Aug 2015 12:47:30 -0400


Sent to CCL by: "Dom  Esan" [desan2{=}uic.edu]
Good day all,

I was having some issues about how to obtain dipole derivatives with 
respect to the x, y, and z components of the different normal modes in my 
molecule from a g09 calculation. However, going through the ccl.net 
archives, I realized I'd to include iop(7/33=1) with the freq keyword.

The issue I'm having now is that including iop(7/33=1) for a opt/freq 
calculation does not output the dipole derivatives with respect to the x, 
y, and z components of each mode. Instead, it just gives the intensities 
for each mode. But, if I run a freq calculation alone, everything is fine 
(I get the x, y, and z components).

My questions:

- is there a way I can run the opt/freq job with this iop(7/33=1) 
included in the route section and get an output which includes the dipole 
derivatives with respect to the x, y, and z components of the different 
normal modes? 

- if I choose to do an opt/freq calculation then run a freq calculation 
> from the optimized geometry with the iop(7/33=1) option included (so as 
to get the x, y, and z components of the dipole derivatives), the 
frequency calculation often fails (convergence failure) or takes even 
longer to complete than the opt/freq step. What might be wrong here?

Thanks for your anticipated assistance.