[molpro-user] patchlevel 168: RS2 Cs symm optg bug?

[David Glowacki]

Hello,

 

Further to my previous message, I have done a bit more investigating.  RS2
geometry optimizations in Cs symmetry fail at the present patchlevel (168),
giving the same error message:

 

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   

 

Any insight into this problem, which I suspect may be a bug, would be very
much appreciated.

 

Again, the input file is included below.

 

Thanks very much,

Dave glowacki.

 

 

 

***,calculation on cylcopentyne-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

  }

  

  

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

 do i=1,#distances

 B5=distances(i)

 

 basis=6-31G*

  

  {uhf

   wf,spin=0,charge=0

   }

 

  {rhf

   wf,spin=0,charge=0

   }

  

    {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;

  

 ---

 

 

 

--------------------------
david glowacki
physical chemistry

 

Department of Chemistry 
University of Leeds
Leeds LS2 9JT
UK

 

office phone: +44 (0)113 343 6486
fax: +44 (0)113 343 6565
email: chmdrgl at leeds.ac.uk

 

 

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