# CCl: CIS opt on G03 problem

• From: "Martijn Zwijnenburg" <M.A.Zwijnenburg[at]tnw.tudelft.nl>
• Organization: Delft University of Technology (TNW-DCT)
• Subject: CCl: CIS opt on G03 problem
• Date: Fri, 19 Nov 2004 18:18:08 +0100

Dear all,

I'm trying to do an CIS optimization on a closed shell molecule using G03 B.05 and the calc stops with the following error while calculating the second derivatives:

Doing CIS second derivatives.
This link is doing    39 degrees of freedom
Form MO integral derivatives with frozen-active canonical formalism.
CisSec: MDV=       6291358
Frozen orbitals handled with amplitudes over full window.
Frozen-core window:  NFC=  28 NFV=   0.
The selected state is a singlet
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  1 NPass=   1 NMax=  39.
CISAX will form  39 AO SS matrices at one time.
NMat= 39 NSing= 39.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=       0 NMat=  39 IRICut=      39 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0.
Symmetry is being used.
36 vectors were produced by pass  0.
AX will form  36 AO Fock derivatives at one time.
36 vectors were produced by pass  1.
36 vectors were produced by pass  2.
36 vectors were produced by pass  3.
36 vectors were produced by pass  4.
36 vectors were produced by pass  5.
36 vectors were produced by pass  6.
35 vectors were produced by pass  7.
18 vectors were produced by pass  8.
4 vectors were produced by pass  9.
1 vectors were produced by pass 10.
Inv2:  IOpt= 1 Iter= 1 AM= 6.49D-14 Conv= 1.00D-12.
Inverted reduced A of dimension  310 with in-core refinement.
Max Tx.T =      0.001666563882 for Degree =      1
Tx not orthogonal to T.
Error termination via Lnk1e in /usr/local/opt/g03/l1014.exe at Fri Nov 19 18:03:34 2004.
Job cpu time:  0 days  3 hours 14 minutes 13.5 seconds.
File lengths (MBytes):  RWF=    201 Int=      0 D2E=      0 Chk=      3 Scr=      1

Does anybody know why this error occurs and how it can be resolved?

Martijn Zwijnenburg

--
Martijn Zwijnenburg PhD
Ceramic Membrane Centre "The Pore"
DelftChemTech, Delft University of Technology
Julianalaan 136, 2628 BL Delft
The Netherlands
m.a.zwijnenburg[at]tnw.tudelft.nl
Phone  : + 31 1527 89418 (office)
+ 31 7039 63701 (home)
Fax      : + 31 1527 84289
http://www.dct.tudelft.nl/thepore/people/M.A.Zwijnenburg.html