CCL:G: an error in terms of frequency calculation in Gaussian 03.



 Sent to CCL by: Vincent Xianlong Wang [xloongw*o*yahoo.com]
 Dear Dr. Hori,
 I am not exactly sure what happened with your
 calculation. But the symbol "NaN" appears when the
 number is too big, i.e. outflow. If you send your
 input file, we may tell more.
 Best regards,
 Vincent
 --- "Takumi Hori thori3jp*_*mac.com"
 <owner-chemistry[]ccl.net> wrote:
 >
 > Sent to CCL by: Takumi Hori [thori3jp!=!mac.com]
 > Dear CCL users,
 >
 > I got a following error in terms of frequency
 > calculation in Gaussian03.
 >
 > > (Enter /opt/g03nscco64/g03/l716.exe)
 > > Dipole        =-5.74843628D-01-5.82225009D-01
 > 2.70383092D-01
 > > Polarizability= 6.07153970D+02-3.92605031D+01
 > 5.30253486D+02
 > >               -6.00698286D+01-1.82463985D+01
 > 2.60811735D+02
 > > Full mass-weighted force constant matrix:
 > > Low frequencies --- Infinity  NaN       NaN
 > NaN
 > > NaN       NaN
 > > Low frequencies --- NaN       NaN       NaN
 > > Molecule is non-linear but NTrRo=0.
 > > Error termination via Lnk1e in
 > /opt/g03nscco64/g03/l716.exe at Fri
 > > Feb 16 13:04:48 2007.
 > > Job cpu time:  3 days 15 hours 28 minutes 16.0
 > seconds.
 > > File lengths (MBytes):  RWF=   4756 Int=      0
 > D2E=      0
 > > Chk=     21 Scr=      1
 > >
 >
 > Could you please tell me possible reasons why
 > gaussian gave such an
 > error?
 > Could anyone tell me how to fix this problem?
 >
 > Any suggestions are appreciated.
 >
 > Thank you very much in advance for your advice.
 >
 > Best regards,
 > Takumi
 >
 > --
 >
 > Dr. Takumi Hori
 >
 > Research & Development Laboratories
 > Nippon Steel Chemical Co., Lid.
 > 46-80 Nakabaru Sakinohama
 > Tobata-ku, Kitakyushu, Fukuoka 804-8503
 > Japan
 > Tel: +81-93-884-1621
 > Fax: +81-93-884-1923
 > E-mail: horitk---nscc.co.jp
 >                thori3jp---mac.com
 > http://www.nscc.co.jp/english/index.html
 >
 >
 >
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