From owner-chemistry@ccl.net Mon Nov  2 14:01:00 2009
From: "dewdew zhou dewdew,126.com" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL:G: The l502 error in CBS-QB3 calculation
Message-Id: <-40592-091102135821-13543-FWjdbGifqUiGdJ3XTbRuVA,server.ccl.net>
X-Original-From: "dewdew  zhou" <dewdew(-)126.com>
Date: Mon, 2 Nov 2009 13:58:17 -0500


Sent to CCL by: "dewdew  zhou" [dewdew|,|126.com]
Dear all,

I have used the B3lyp/cbsb7 method to calculate the geometry of a very loose complex, and it is termined well. Based on this geometry i used the CBS/QB3 method to calculate the single point energy, and it always shows the following error:

 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(UHF) =  -267.358083472     A.U. after  129 cycles
             Convg  =    0.4652D-04             -V/T =  2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7554 S= 0.5027
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7554,   after     0.7500
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /ichec/packages/gaussian/09a02/l502.exe at Tue Oct 20 10:27:32 2009.
 Job cpu time:  0 days  0 hours  1 minutes 49.3 seconds.
 File lengths (MBytes):  RWF=     48 Int=      0 D2E=      0 Chk=      3 Scr=      1

Do you know how to fix it?
If you know, please tell me, i will very appreciate that. Thanks a lot!