GUGA problem: "NUMBER OF VERTICES EXCEEDS 999"

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hello, : I am trying to run a MR(8,8)-SDCI calculation on a C8H8 system (D4h cyclooctatetraene), and I must be doing something wrong. I want to use an 8-electron/8-orbital active space for the RASSCF part, and in the CI part I want all 40 valence electrons to be correlated. Below is my input for the MOTRA and GUGA modules, plus a small part of the output. Can anyone tell me what I'm doing wrong? : Thanks, William : ---------------------------------------------------------- : &MOTRA &END : Title : Cyclooctatetraene, planar bond-alternating, D4h symmetry (using C2v) : MR(8,8)-CISD/cc-pVDZ//CASSCF(8,8)/6-31G* Energy (frozen core) : Frozen : 2 2 2 2 : JobIph : End of input : &GUGA &END : Title : Cyclooctatetraene, planar bond-alternating, D4h symmetry (using C2v) : MR(8,8)-CISD/cc-pVDZ//CASSCF(8,8)/6-31G* Energy (frozen core) : Symmetry : 4 : Electrons : 40 : Spin : 1 : CIAll : 1 : Inactive : 7 6 6 5 : Active : 2 2 2 2 : End of input : ---------------------------------------------------------- : ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() : MOLCAS executing module GUGA with 2000 MB of memory : at 21:52:49 Wed Jun 20 2007 : ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() : Title: Cyclooctatetraene, planar bond-alternating, D4h symmetry (using C2v) : MR(8,8)-CISD/cc-pVDZ ********************************************************************** : ALL SINGLE AND DOUBLE REPLACEMENTS : NUMBER OF ELECTRONS IN CI 40 : TOTAL SPIN QUANTUM NUMBER 0.00 : ORBITALS PER SYMMETRY : 1 2 3 4 : INACTIVE 7 6 6 5 : ACTIVE 2 2 2 2 : VALENCE 0 0 0 0 : CORE 0 0 0 0 : ONEOCC 0 0 0 0 : Number of vertices 2125 2093 : NUMBER OF VERTICES EXCEEDS 999 : --- Stop Module: guga at Wed Jun 20 21:52:49 PDT 2007 /rc= 20 --- : Non-zero return code - check program input/output