From owner-chemistry@ccl.net Thu Jul 24 21:54:00 2025
From: "Rajesh Dangi r0dang03^-^louisville.edu" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL:G: Regarding a troubleshooting issue in Gaussian.
Message-Id: <-55409-250724174029-32246-98CTpUEdMzEXUEqITZh1sQ/./server.ccl.net>
X-Original-From: "Rajesh  Dangi" <r0dang03[a]louisville.edu>
Date: Thu, 24 Jul 2025 17:40:25 -0400


Sent to CCL by: "Rajesh  Dangi" [r0dang03=-=louisville.edu]
Hello, CCL members,

I am here to ask for help regarding a troubleshooting issue in Gaussian.

I successfully optimized the ground-state geometry and proceeded with excited-
state optimization and vibrational frequency calculations of a metal alkoxide 
radical with C3v symmetry. Although the job for geometry optimization runs 
correctly, the frequency calculation for the ground state fails with the 
following error message:

vbnet
Copy
Edit
FileIO: IOper=1 IFilNo(1)= 508 len= ...
Error termination in NtrErr:
NtrErr called from FileIO.
I suspect this is related to an input/output or file issue, but I am unsure of 
the specific cause. I am performing these calculations using a supercomputing 
cluster.

Notably, I was able to perform successful geometry optimization and frequency 
calculations for the excited state.

Has anyone encountered a similar issue or could advise on how to resolve this 
FileIO/NtrErr error?

Thank you very much in advance.

Best regards,
Rajesh Dangi
PhD Student, University of Louisville
rdang03 _ louisville.edu