[molpro-user] help

[shangfangjian at dicp.ac.cn]

Dear molpro user

When i want to find conical intersection at the (S2/S1)，there is a  mistake that i can't solve. the optimation process stop in the ten step. 

Here are my input file 

***, 

memory,50,m
file,2,conical
gprint,orbitals
symmetry,nosym
geometry={
XXX
XXX
XXXXXXX
XXXXXXX
XXXXXXX}

basis=6-31g*


{multi,maxit=100
occ,40
closed,30
natorb,2140.2
wf,72,1,0
state,3
CPMCSCF,NACM,2.1,3.1,accu=1.0d-7,record=5100.1 
CPMCSCF,GRAD,2.1,spin=0,accu=1.0d-7,record=5101.1
CPMCSCF,GRAD,3.1,spin=0,accu=1.0d-7,record=5102.1
print,natorb,civector,micro}

{Force
SAMC,5100.1                                          
CONICAL,6100.1}                                             

{Force
SAMC,5101.1 
CONICAL,6100.1} 

{Force
SAMC,5102.1                                          
CONICAL,6100.1}    
                                       
optg,startcmd=multi  


Here are my error message


 ****  SINGULARITY IN SCHMIDT ORTHOGONALISER
  ISTATE =                      3

 GLOBAL ERROR fehler on processor   0 



shangfangjian at dicp.ac.cn
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