[molpro-user] OPTG on MRCI

[tnc5 at uakron.edu]

The following imput file was used, I added a dummy atom thinking that 
the problem was maintaining the symmetry. I did look at the zmatrix.f 
file, however I am not sure if there is a bug. I did obtain the 
optimized energy value for the CASSCF calculations by itself but not 
for the CI

***ch3ohequil
memory,150,m
roh=0.9589 Ang, rco=1.417 Ang, ahco=108.5861 Degree, rch2=1.0896 Ang, 
rch=1.0841 Ang, acoh=106.7064 Degree,ahco2=112.0538 Degree, da=61.45 
Degree,dc=180 Degree
geometry={Z;
           O;
           H1,O, roh;
           X, O, 1.0, H1,90.0;
           C, O, rco, X, 90.0, H1, acoh;
           H2,C, rch, O, ahco, H1, dc;
           H3,C, rch2,O, ahco2,H1, da;
           H4,C, rch2,O, ahco2,H1, -da}
cartesian

{hf;occ,7,2;wf,18,1,0}

{multi;closed,2;occ,9,3;wf,18,1,0}

optg

{ci;closed,2;occ,9,3;wf,18,1,0}

optg

PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner


  Geometry optimization using default procedure for command CI

  Geometry written to block  1 of record 700

  Number of displacements for numerical gradient:     18

  Starting numerical gradient for MRCI
  The request for symmetry elements Z, cannot be honoured
  ? Error
  ? Symmetry problem
  ? The problem occurs in zmatrix.f:zmat_orient

  ERROR EXIT
  CURRENT STACK:      MAIN


  
**********************************************************************************************************************************
  The request for symmetry elements Z, cannot be honoured

  Prototype coordinates
                    1             2             3             4         
     5             6             7
          1    -0.0024586     0.0395874    -1.0021725    -0.0021400    
-0.0148322    -1.6623941     1.7021658
          2    -0.1211054     1.6093744    -0.0972161     0.0227544    
-1.9173495     1.0197877     0.9393876
          3    -1.3204367    -1.9238090    -1.3215868     1.3907138     
2.0717137     2.1178595     2.1217303
  ? Error
  ? Symmetry problem
  ? The problem occurs in zmatrix.f:zmat_orient

  RECURSIVE CALL OF FEHLER. EMERGENCY STOP.
  FILE INFORMATION MAY BE LOST

  RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST

  EMERGENCY STOP