Subject: Question on Gaussian warning. T is big!

From: Sten Nilsson Lill <stenil/at/chem.gu.se>
Date: Wed, 10 Mar 2004 20:04:09 +0100

Dear colleagues,

I have found the following warning  message using G03W.

Cycle   1  Pass 1  IDiag  1:
  Petite list used in FoFDir.
  MinBra= 0 MaxBra= 2 Meth= 1.
  IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
  Warning! T( 742, 431)=0.93173857D+02 is big!
           T( 742, 742)=0.13347919D+03 T( 431, 431)=0.10039722D+02
  E= -520.223236312945
  DIIS: error= 9.34D-05 at cycle   1 NSaved=   1.
  NSaved= 1 IEnMin= 1 EnMin= -520.223236312945     IErMin= 1 ErrMin= 9.34D-05
  ErrMax= 9.34D-05 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 5.19D-06
  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
  Coeff-Com:  0.100D+01
  Coeff:      0.100D+01
  Gap=     0.198 Goal=   None    Shift=    0.000
  RMSDP=7.18D-05 MaxDP=4.74D-03              OVMax= 9.19D-04

The SCF is actually converging quite nicely but the first cycle takes 
enormous amount of time, probably due to this warning that I do not understand.
Is there anyone who knows something on this?

This is the route card:
#P OPT=(GDIIS,TS,NOEIGENTEST,NOFREEZE) B3LYP/6-31+G(D)
SCRF=(IEFPCM,SOLVENT=ACETONITRILE,READ) SCF=(NOVARACC)
GUESS=READ GEOM=CHECK
  INT(GRID=ULTRAFINE)

Thankful for your time and help!

Regards,

Dr. Sten Nilsson Lill
Dep. of Chemistry, Gvteborg University, Sweden