CCL:G: problem about casscf calculation



 Sent to CCL by: "Zijun  Yu" [zjyu||lamar.colostate.edu]
 Hi All,
 I perform a CASSCF(14,11) calculation to serach the conical intersection.
 My input file is as below:
 %chk=NM.chk
 %mem=4000MB
 %nprocshared=4
 # casscf(14,11,nroot=2)/6-31g(d) guess=read pop=full gfinput nosymm
 scf=(maxcycle=900) opt=(conical,maxcycle=500)
 output file:
 Total number of active electrons   14
 Total number of active orbitals    11
 Number of Alpha electrons           7
 Number of Beta electrons            7
 IEnd,MeIgot for IE vector         7         7
 Number of Alpha strings                 330
 Number of Beta  strings                 330
 Number of configurations               54615
 SME calculated on fly
 RWF file will be        16          Words long
 Len28=          16 LenMCI=          30.
 MCSCF will prepare Gradient Dif. and Deriv. Cps.
 Enter MCSCF program.
 NO. OF ORBITALS = 66     NO. OF CORE-ORBITALS =  9
 NO. OF VALENCE-ORBITALS = 11      NO. OF VIRTUAL-ORBITALS = 46
 USED ACCURACY IN CHECKING CONVEGERGENCE =  1.00D-08
 Memory needed for Incore Integrals:               7148394
 Memory needed for direct integral evaluation:               4634616
 Integrals KEPT IN MEMORY
 IBUJAK length=               1845591
 Integral file not found: evaluate integrals
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 First order MCSCF but last itn is Quadratic
 GetSCM:  Allocation for  REFSC failed:
 Core=46912516321296 Need=4476969654 GauSpace=46912516321296 MaxMem=524288000
 Avail=524288000.
 Error termination via Lnk1e in /usr/apps/chemistry/gaussian/g03/g03/l510.exe at
 Tue Nov 30 12:43:52 2010.
 Job cpu time:  0 days  0 hours  0 minutes 14.6 seconds.
 File lengths (MBytes):  RWF=   43 Int=    0 D2E=    0 Chk=   10 Scr=    1
 Does it mean that the mem is not eough? Or how much mem I should allocate?
 Thanks a lot
 Zijun Yu
 Department of chemistry
 Colorado State university
 Fort Collins, CO