[molpro-user] is it right with wf card?

[Haitao Ma]

Dear Molpro-user,

In the section of multi, I gave occ,2a,2b; closed,2c,2d; wf,2e,1,0; and 
did optg at multi.
However, I got the following output 
 DUMP ORBITAL  1.1 AS ORBITAL    1  occ=    2.0000  eig=  -26.4124  GROUP= 
102
 DUMP ORBITAL  2.1 AS ORBITAL    2  occ=    2.0000  eig=  -15.6633  GROUP= 
102
 DUMP ORBITAL  5.1 AS ORBITAL    3  occ=    2.0000  eig=   -1.6067  GROUP= 
102
 DUMP ORBITAL  3.1 AS ORBITAL    4  occ=    2.0000  eig=  -15.6447  GROUP= 
202
 DUMP ORBITAL  4.1 AS ORBITAL    5  occ=    2.0000  eig=  -15.6419  GROUP= 
202
 DUMP ORBITAL  6.1 AS ORBITAL    6  occ=    2.0000  eig=   -1.2178  GROUP= 
202
 DUMP ORBITAL  7.1 AS ORBITAL    7  occ=    1.9979  eig=   -1.0211  GROUP= 
103
 DUMP ORBITAL  1.2 AS ORBITAL    8  occ=    1.9849  eig=   -0.7493  GROUP= 
103
 DUMP ORBITAL 10.1 AS ORBITAL    9  occ=    1.9849  eig=   -0.7493  GROUP= 
103
 DUMP ORBITAL 11.1 AS ORBITAL   10  occ=    1.9564  eig=   -0.8162  GROUP= 
103
 DUMP ORBITAL  3.2 AS ORBITAL   11  occ=    1.0147  eig=   -0.1813  GROUP= 
103
 DUMP ORBITAL 13.1 AS ORBITAL   12  occ=    1.0147  eig=   -0.1813  GROUP= 
103
 DUMP ORBITAL 15.1 AS ORBITAL   13  occ=    0.0466  eig=    0.5045  GROUP= 
103
 DUMP ORBITAL  8.1 AS ORBITAL   14  occ=    1.9966  eig=   -0.8583  GROUP= 
203
 DUMP ORBITAL  9.1 AS ORBITAL   15  occ=    1.9893  eig=   -0.7676  GROUP= 
203
 DUMP ORBITAL  2.2 AS ORBITAL   16  occ=    1.9369  eig=   -0.5856  GROUP= 
203
 DUMP ORBITAL 12.1 AS ORBITAL   17  occ=    1.9369  eig=   -0.5856  GROUP= 
203
 DUMP ORBITAL  4.2 AS ORBITAL   18  occ=    0.0701  eig=    0.2649  GROUP= 
203
 DUMP ORBITAL 14.1 AS ORBITAL   19  occ=    0.0701  eig=    0.2649  GROUP= 
203

*********************************
You see, occ number of orbital 3.2 and 13.1 are both 1.0147. The rest are 
doubly occupied or unoccupied.

Is it contradictory with the total symmetry of the wavefunction, which is 
1?

If I use the restrict card to make 3.2 or 13.1 unoccupied, the ci 
correction energy will be reduced. What I should do?

Thank you in advance!

yours sincerely
Haitao Ma