[molpro-user] XYZ-input

[frornell at usp.br]

Dear Molpro users,

In the past, using an older version of Molpro, I had no problem in  
completely optimizing a structure similar to one shown below with  
larger basis sets and other wf options.

With the 2006.1 version, I try to run the same input and have the job  
interrupted with the message below

Attempt to include non-existent symmetry X
  Because of noorient option, program will
  not align to your requested symmetry elements
  Try again with different symmetry request
  This error can also happen in geometry optimizations that specify
   symmetry-breaking internal coordinates in terms of active variables
  User-specified symmetry elements: X,Y
  Symmetry elements:
  ? Error
  ? Symmetry error
  ? The problem occurs in zmatrix.f:zmat_evaluate

I have tried to play with the various options available,including  
displace=sym, but unsuccessfully.

I wonder if I am missing any trivial point, or if there is a bug in my  
version.
I would appreciate it very much any help from someone that might have  
faced this problem and found a solution for it.
Many thanks in advance.
Fernando R. Ornellas

Input:
***,test
basis=sto-3g;
geomtyp=xyz;
geometry={
24
test
N                  0.000000    0.000000   -2.115676
Si                 0.000000   -1.523769   -1.509270
Si                 0.000000    1.523769   -1.509270
Si                 2.037040   -1.939213   -0.383905
Si                -2.037040   -1.939213   -0.383905
Si                 2.037040    1.939213   -0.383905
Si                -2.037040    1.939213   -0.383905
Si                 2.018113    0.000000    1.074267
Si                 0.000000    0.000000    2.385999
Si                -2.018113    0.000000    1.074267
H                  3.207390   -1.912295   -1.305316
H                  3.207390    1.912295   -1.305316
H                 -3.207390   -1.912295   -1.305316
H                 -3.207390    1.912295   -1.305316
H                  2.050095   -3.223609    0.375574
H                  2.050095    3.223609    0.375574
H                 -2.050095   -3.223609    0.375574
H                 -2.050095    3.223609    0.375574
H                  3.207390    0.000000    2.013104
H                  0.000000    1.008936    3.363340
H                  0.000000   -1.008936    3.363340
H                 -3.207390    0.000000    2.013104
H                  0.000000    2.750739   -2.336875
H                  0.000000   -2.750739   -2.336875
}
HF
optg;
---