Re: Re: CCL:about PES scan

[Zhen Xie <zxie3 : at : mail.ustc.edu.cn>]

 //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:dilys98 : at : mails.tsinghua.edu.cn
 >>
 >>********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
 >>>zxie3 : at : mail.ustc.edu.cn
 >>>2002-04-11
 >>>
 >>>
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 >>
 >>
 >>.
 >
 >= = = = = = = = = = = = = = = = = = = =
 >
 >
 >Best regards！
 >
 >
 >Zhen Xie
 >zxie3 : at : mail.ustc.edu.cn
 >2002-04-11
 >
 >=====================================================
 >
 >=====================================================
 = = = = = = = = = = = = = = = = = = = =
                     致
 礼！
                Zhen Xie
                zxie3 : at : mail.ustc.edu.cn
 					2002-04-11