some error in the calculation of MECP

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hi, : thanks for your answer to our question at first. there was another question when I used your example to do a MECP calculation. When I did the first iter, there was no question, but when I did the second iter, there was a error at SLAPAF, the error has never been seen before, so can you tell me how to settle the error? the error indication is shown as follow: : *** Updating the molecular Hessian *** : : Hessian update from points: 1 2 : ERROR: Subroutine JACOB has been called with a : matrix that contains Not-A-Number. : JACOB will now check the numbers in the input : array. There are (NDIM*(NDIM+1))/2, = 21 elements. : Element nr. 1 is NAN : Element nr. 2 is NAN : Element nr. 3 is NAN : Element nr. 4 is NAN : Element nr. 5 is NAN : Element nr. 6 is NAN : Element nr. 7 is NAN : Element nr. 8 is NAN : Element nr. 9 is NAN : Element nr. 10 is NAN : Element nr. 11 is NAN : Element nr. 12 is NAN : Element nr. 13 is NAN : Element nr. 14 is NAN : Element nr. 15 is NAN : Element nr. 16 is NAN : Element nr. 17 is NAN : Element nr. 18 is NAN : Element nr. 19 is NAN : Element nr. 20 is NAN : Element nr. 21 is NAN