Hi list,
I am having problem while restarting IRC runs. At every restart error
occurs during geometry step with following messages:-

ADF EXIT called
pp info: terminating timer Geop.geostpi
Serious error in determine_zmat_displace adjusting bond angle

and also:-

 <Sep25-2005> <13:08:33> >>>> ENGRAD
 <Sep25-2005> <13:09:10> WARNING: dihedral jumps 180 degrees
 <Sep25-2005> <13:09:10> ... check your bond angles
 <Sep25-2005> <13:09:10> WARNING: dihedral jumps 180 degrees
 <Sep25-2005> <13:09:10> ... check your bond angles
 <Sep25-2005> <13:09:10> WARNING: dihedral jumps 180 degrees
 <Sep25-2005> <13:09:10> ... check your bond angles
 <Sep25-2005> <13:09:10> E-test: old,new= 0.00000, -4.50020 hartree
 <Sep25-2005> <13:09:10> max gradient: 0.15368484 au/angstrom,radian
 <Sep25-2005> <13:09:10> max bond step: 1.10897534 angstrom
 <Sep25-2005> <13:09:10> max angular step:103.08254259 degree
 <Sep25-2005> <13:09:10> WARNING: Bond angle appears to have passed through 0 or 180 degrees during geometry optimization. This should be avoided by introducin
 <Sep25-2005> <13:09:10> Serious error in determine_zmat_displace adjusting bond angle
 <Sep25-2005> <13:09:10> WARNING: not all scratch files were closed
 <Sep25-2005> <13:09:10> END

-- 
  
Your's truly
Masroor Bangesh
-------------------------------------------------|
Institute für Anorganische und Analytische Chemie|
Friedrich-Schiller Universität Jena              |
Carl-Zeiss Promenade 10                          |
D-07743 Jena (Germany)                           |
-------------------------------------------------
PLEASE NOTE NEW TELEPHONE NO:-
-------------------------------------------------|
Tel: +49(0)3641-948135                           |
-------------------------------------------------|
P.S:- I used same "atoms" keyblock in restart run, corresponding to
initial geometry of T.S.