Subject: Re: Re: CCL:about PES scan

From: Zhen Xie <[email-masked]>
Date: Thu, 11 Apr 2002 23:3:37 +0800

//here is the error report
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(UHF) =  -76.5306831474     A.U. after   65 cycles
             Convg  =    0.4020D-03             -V/T =  2.0125
             S**2   =   0.0000
 KE= 7.558483419521D+01 PE=-2.156388261837D+02 EE= 4.428698909758D+01
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.0000,   after     0.0000
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /usr/g98/l502.exe.

//here is the input file

#p uhf/6-311g** opt=z-matrix  nosymm

pes scan yique 0.2-0.002

0 1
X
X 1 xx
C 1 cx1  2 acx1
C 2 cx2  1 acx2  3 da1
H 3 ch1  1 ach1  2 da2
H 4 ch2  2 ach2  1 da3

xx  0.5 S 600 0.002
cx1=2.0
cx2=2.0
ch1=1.0
ch2=1.0
acx1=90.
acx2=90.
ach1=90.
ach2=90.
da1=0.
da2=180.
da3=180.

　　

>======= 2002-04-11 22:39:00 you write：=======
>
>>You had better put on your input file and the error message
>>
>>****************************
>>* Linhong Chen		       *
>>* Center for Astrophysics  *
>>* Tsinghua University	   *
>>* Beijing, P.R.China       *
>>* 8610-62792126(phone)     *
>>* 8610-62792125(fax)       *
>>****************************
>>Email:[email-masked]
>>
>>********You wrote*********
>>>Dear  all the CCLers ，
>>>
>>>when I use gaussian98 to perform the job with route section "#p hf/6-31g opt=z-matrix test"
>>>to scan one parameter of a molecular,It always aborted with l502.exe. How can I solve this probelm?
>>>
>>>　　
>>>
>>> 				
>>>Zhen Xie
>>>[email-masked]
>>>2002-04-11
>>>
>>>
>>>-= This is automatically added to each message by mailing script =-
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>>
>>
>>
>>.
>
>= = = = = = = = = = = = = = = = = = = =
>			
>
>Best regards！
>
>				 
>Zhen Xie
>[email-masked]
>2002-04-11 
>
>=====================================================
>
>=====================================================

= = = = = = = = = = = = = = = = = = = = 

                    致
礼！
 
               Zhen Xie
               [email-masked]
					2002-04-11