[molpro-user] NBO analysis problem

[sutay at itu.edu.tr]

Dear Molpro users,

i am trying to run an NBO analysis by using the following input. In my  
first testing, it gave me a "symmetry is implemented" error, then i  
changed one of the dihedral angels from 180.0 to 179.9 to break the  
symmetry. In the next running process,  i received this error:

  ? Error
  ? Unnable to find core orbitals
  ? The problem occurs in nbo_core

my input is as follows:


   ***,naphtalene
   memory,400,m

   b=0.722007
   r42=1.427795
   r54=1.391716
   rh1=1.096592
   rh2=1.095029
   a1=118.992
   a2=120.726
   a3=118.920
   a4=119.911


   geometry={angstrom;
   q1
   C1   1   b
   q2   1   1.0         2    90.0
   C2   2   r42         1    a1    3    0.0
   C3   4   r54         2    a2    1    0.0
   C4   1   b           3    90.   2    180.0
   C5   6   r42         1    a1    3    0.0
   C6   7   r54         6    a2    1    0.0
   C7   2   r42         1    a1    3    180.
   C8   9   r54         2    a2    1    0.0
   C9   6   r42         1    a1    3    180.
   C10  11  r54         6    a2    1     0.0
   H1   4   rh1         2    a3    1    180.0
   H2   5   rh2         4    a4    2    180.0
   H3   7   rh1         6    a3    1    180.0
   H4   8   rh2         7    a4    6    180.0
   H5   9   rh1         2    a3    1    180.0
   H6   10  rh2         9    a4    2    180.0
   H7   11  rh1         6    a3    1    180.0
   H8   12  rh2        11    a4    6    179.9
   I1   1   3.60        2   90.0    3   90.0
   I2   1   6.26        2   90.0    3   90.0
   }

    basis={
    H=vdz                                                               
             ! Use basis vdz for H
    C=avdz                                                              
             ! Use basis avdz for C
    I=ecp46mwb                                                          
             ! Use basis ecp46mwb_vdz for I
    }


    hf
    mp2

    nbo



how can i get rid of this problem?

kind regards
Berkay