[molpro-user] RS2 optg bug in Cs symmetry

[David Glowacki]

Hello,

 

When running RS2 geometry optimizations in Molpro 2006.1 (patchlevel 61)
using Cs symmetry, the jobs always crash out with the following error:

 

The request for symmetry elements Y, cannot be honoured

 ? Error

 ? Symmetry problem

 ? The problem occurs in zmatrix.f:zmat_orient

 

 GA ERROR fehler on processor   0  

 

 

This error does not occur for jobs run in C1 symmetry.

I know that there were previous issues with the model hessian in Cs symmetry
in Molpro 2006.1 for MULTI geometry optimizations; however, this should have
been fixed by patchlevel 61.

 

Is there similarly a bug for RS2 geometry optimizations?

 

Any insight would be much appreciated.

 

 

Thanks very much,

Dave glowacki

 

 

The input file is as follows:

 

***,calculation on cyclopentyne-acetylene adduct

memory, 350, m

file,2, TS1_7_optg_pt2_v_par.wfu

 

   B1    =         1.50450453

   B2    =         1.57232599

   B3    =         1.57358496

   B4    =         1.50204780

!   B5    =         2.20999767

   B6    =         1.36893567

   B7    =         1.09711721

   B8    =         1.09412901

   B9    =         1.09564767

   B10   =         1.08424612

   B11   =         1.08429121

   B12   =         1.08429121

   B13   =         1.08424612

   B14   =         1.09564767

   B15   =         1.09412901

   B16   =         1.09711721

   A1    =       102.10495924

   A2    =       106.87402600

   A3    =       101.87099409

   A4    =       109.62109771

   A5    =       112.48109365

   A6    =       111.85883488

   A7    =       110.89972916

   A8    =       111.89430770

   A9    =        88.73622533

   A10   =       121.32615129

   A11   =       121.32615129

   A12   =        88.73622533

   A13   =       111.89430770

   A14   =       110.89972916

   A15   =       111.85883488

   D1    =         0.00000000

   D2    =         0.00000000

   D3    =       180.00000000

   D4    =       180.00000000

   D5    =       120.04686820

   D6    =      -121.00043575

   D7    =       119.93384322

   D8    =       -57.84104066

   D9    =        86.25222448

   D10   =       -86.25222448

   D11   =       57.84104066

   D12   =      -119.93384322

   D13   =       121.00043575

   D14   =      -120.04686820

 

 geometry={

 angstrom;

 C              

 C                  1            B1

 C                  2            B2    1            A1

 C                  3            B3    2            A2    1            D1


 C                  4            B4    3            A3    2            D2


 C                  1            B5    2            A4    3            D3


 C                  6            B6    1            A5    2            D4


 H                  2            B7    3            A6    4            D5


 H                  3            B8    2            A7    1            D6


 H                  4            B9    3            A8    2            D7


 H                  6           B10    1            A9    2            D8


 H                  7           B11    6           A10    1            D9


 H                  7           B12    6           A11    1           D10


 H                  6           B13    1           A12    2           D11


 H                  4           B14    3           A13    2           D12


 H                  3           B15    2           A14    1           D13


 H                  2           B16    3           A15    4           D14


 }

 

basis=6-31G*

 

  {uhf

   wf,spin=0,charge=0

   }

 

  {rhf

   wf,spin=0,charge=0

   }

 

distances=[2.21]!,2.18,2.15,2.12,2.09,2.06,2.03,2.00]

do i=1,#distances

B5=distances(i)

 

   {multi, maxit=15; occ, 22, 7; closed, 18, 5; 

    wf,spin=0,charge=0

!    start, 2140.2

!   rotate, 28.1, 30.1

!    orbitals, 2140.2 

   }

 

   put, molden, TS1_7_pt2_v_par.molden;

 

   {rs2, maxit=15; occ, 22, 7; closed, 18, 5;

    wf,spin=0,charge=0

   }

 

{optg,stepmax=0.1;

 inactive, B5;

}

 

ept2(i)=emp2

 

   put, molden, TS1_7_pt2_scan.molden_v_par,old;

 

enddo

 

table,distances,ept2

head ,  B5     ,EMP2

 

!frequencies

 

!   put, molden, TS1_7_freq_pt2.molden;

  

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