Hi all!
 I wanted to calculate NH3 frequencies using ADF1999 and run.Freq_NH3
script from the examples, which come with ADF. I didn't change anything in
the input file. And below you can see tail of the logfile.
 The problem is as follows. After all force constants are computed, ADF
prints "Error IrredTensorOps 3" and stops. I would like that somebody
tried the same to see if it really a bug in ADF or it is something
specific to my copy of ADF (or my execution environment).
 Feedback from SCM would be also appreciated.

Remark: Corresponding out.Freq_NH3, which comes with ADF1999 was generated
using previous version of ADF. So I'm curious if ADF1999 was tested at
all.

Thanks in advance.

Alexei Yakovlev

TU Eindhoven
Netherlands

----------------------------------------------

  Coordinates in Frequency Displacement 12
    Atom X Y Z (Angstrom)
    1.XX 0.000000 0.000000 0.000000
    2.N 0.000000 0.000000 1.000000
    3.H 0.464204 0.824024 1.382099
    4.H -0.945728 0.000000 1.382099
    5.H 0.472864 -0.819024 1.382099
  Z-matrix coordinates
    Atom i j k R (Ang) BondAngle Dihedral
    1.XX 0 0 0 0.000000 0.000000 0.000000
    2.N 5 0 0 1.000000 0.000000 0.000000
    3.H 1 5 0 1.020049 111.998888 0.000000
    4.H 1 5 2 1.020000 112.000000 119.394184
    5.H 1 5 3 1.020000 112.000000 120.000000
 <Jan26-2000> <14:55:39> >>>> CORORT
 <Jan26-2000> <14:55:39> >>>> FITINT
 <Jan26-2000> <14:55:40> >>>> ORTHON
 <Jan26-2000> <14:55:40> >>>> GENPT
 <Jan26-2000> <14:55:40> Acc.Num.Int.= 5.000
 <Jan26-2000> <14:55:42> Block Length= 64
 <Jan26-2000> <14:55:43> >>>> PTCOR
 <Jan26-2000> <14:55:43> >>>> PTBAS
 <Jan26-2000> <14:55:43> >>>> CYCLE
 <Jan26-2000> <14:55:45> 1
 <Jan26-2000> <14:55:47> 2 ErrMat 0.00011314 MaxEl 0.00003486
 <Jan26-2000> <14:55:49> 3 ErrMat 0.00005412 MaxEl 0.00001511
 <Jan26-2000> <14:55:51> 4 ErrMat 0.00001685 MaxEl -0.00000566
 <Jan26-2000> <14:55:53> 5 ErrMat 0.00000163 MaxEl 0.00000061
 <Jan26-2000> <14:55:53> SCF converged
 <Jan26-2000> <14:55:55> 6 ErrMat 0.00000023 MaxEl -0.00000011
 <Jan26-2000> <14:55:55> >>>> TOTEN
 <Jan26-2000> <14:56:00> >>>> POPAN
 <Jan26-2000> <14:56:00> >>>> DEBYE
 <Jan26-2000> <14:56:00> >>>> AMETS
 <Jan26-2000> <14:56:00> >>>> FOCKC
 <Jan26-2000> <14:56:02> >>>> ENGRAD
 <Jan26-2000> <14:56:04> ...
 <Jan26-2000> <14:56:04> Skipping symmetry-equivalent displacements
 <Jan26-2000> <14:56:04> ...
 <Jan26-2000> <14:56:04> Force Constants computed
 <Jan26-2000> <14:56:04> Error IrredTensorOps 3
 <Jan26-2000> <14:56:04> WARNING: not all scratch files were closed
 <Jan26-2000> <14:56:04> END
 STOP ERROR DETECTED
 STOP
Received on 2000-01-26 16:29:31