Subject: HindRot and degrees of freedom

From: Michele Lunelli <[email-masked]>
Date: Tue, 1 Apr 2003 15:00:13 +0200 (CEST)

Dear CCLers,
After a frequency calculation in G98W, i tried to
identify the internal rotation modes with the option
freq=hindrot, but the program stops with the message
"Problem with the number of degrees of freedom". I
tried different calculation: freq=(analytic,hindrot)
freq=(numeric,hindrot) and freq=(readFC,hindrot) with
the same result.
The last part of the output file is as follow:

 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.0075   -3.1832   -0.0183  
-0.0070    0.0035    2.0224
 Low frequencies ---   23.7749   39.3650   49.3116
           Hindered Internal Rotation Analysis
 Internal coordinate list checked
 Check for planar centers
    2         1         3        10      359.995
    3         2         4         6      359.999
    6         3         7         8      359.999
    8         6         9        27      359.999
    9         1         8        25      360.000
   10         2        11        21      360.000
   11        10        12        13      359.974
   13        11        14        16      359.994
   16        13        17        18      359.998
   18        16        19        21      359.957
   21        10        18        22      360.000
   23        24        25        29      360.000
   25         9        23        26      360.000
   27         8        28        29      360.000
   29        23        27        30      360.000
 Check reduced barrier height. Cut-off : V/RT =   
33.7559
 Bond   2  -  10 frozen. 
           Estimated reduced barrier height : V/RT =  
 34.0576 For a periodicity of :   2
 Check for ring deformation 
 Number of internal rotation degrees of freedom =   8
 NNew=   83 NTest=    8 NB=   26 IFrz=    0 IBar=    1
ICyc=    0
  Problem with the number of degrees of freedom
 Error termination via Lnk1e in
C:\Programmi\G98W\l716.exe.
 Job cpu time:  0 days 15 hours 14 minutes  4.0
seconds.
 File lengths (MBytes):  RWF=  521 Int=    0 D2E=    0
Chk=    8 Scr=    1

Do you have any suggestion to overcome this problem?

Best Regards,
Michele Lunelli

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