Subject: convergence failure

From: [email-masked]
Date: Tue, 23 Apr 2002 02:18:56 +0000

Hello all,

I am new to the gaussian98 (and Gaussian in general) so I
hope that this question is not remedial.  I am running my
first calculation and I recieve the following error:

 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(RHF) =  -2466.88014462     A.U. after   65
cycles
             Convg  =    0.1379D-03             -V/T = 
2.0051
             S**2   =   0.0000
 KE= 2.454261151979D+03 PE=-8.251028945559D+03 EE=
2.134018806627D+03
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /usr/local/g98/l502.exe.

I tried to add the line:  Opt=(MaxCycle=30) since someone
here told me to try that, but I do not think that will
solve my problem.  I would greatly appreciate any help in
this manner.  Thank you in advance and have a great day.
 I have pasted my input file below.

#P HF/STO-3G pop=(chelpg, readrad) density=current
Opt=MaxCycle=400

HF/STO-3G//HF/STO-3G 

0 1
  C    1 r2 
  C    2 r3    1 a3
  C    3 r4    2 a4    1 d4
  C    4 r5    3 a5    2 d5
  C    1 r6    2 a6    3 d6
  C    4 r7    3 a7    2 d7
  C    7 r8    4 a8    3 d8
  C    8 r9    7 a9    4 d9
  C    5 r10    4 a10    3 d10
  C    9 r11    8 a11    7 d11
  O    11 r12    9 a12    8 d12
  O    11 r13    9 a13    8 d13
  C    2 r14    1 a14    3 d14
  O    14 r15    2 a15    1 d15
  O    14 r16    2 a16    1 d16
  Zn    12 r17    11 a17    9 d17
  H    1 r18    2 a18    3 d18
  H    3 r19    2 a19    1 d19
  H    6 r20    1 a20    2 d20
  H    7 r21    4 a21    3 d21
  H    8 r22    7 a22    4 d22
  H    10 r23    5 a23    4 d23
Variables:
r2= 1.4192
r3= 1.3871
a3= 119.97
r4= 1.4055
a4= 120.68
d4=   0.03
r5= 1.4353
a5= 119.38
d5= 359.96
r6= 1.3713
a6= 120.80
d6= 359.97
r7= 1.4294
a7= 121.89
d7= 179.97
r8= 1.3639
a8= 121.33
d8= 179.97
r9= 1.4318
a9= 119.91
d9= 359.97
r10= 1.3982
a10= 119.60
d10= 180.03
r11= 1.4173
a11= 119.91
d11= 179.97
r12= 1.3318
a12= 125.08
d12=   0.03
r13= 1.3328
a13= 124.98
d13= 179.97
r14= 1.5382
a14= 119.45
d14= 180.03
r15= 1.2565
a15= 116.60
d15= 180.66
r16= 1.2569
a16= 116.42
d16=   0.71
r17= 2.0197
a17=  92.37
d17= 179.88
r18= 1.1058
a18= 116.95
d18= 179.97
r19= 1.1037
a19= 118.39
d19= 179.92
r20= 1.0995
a20= 121.18
d20= 179.97
r21= 1.1028
a21= 117.89
d21= 359.88
r22= 1.1009
a22= 121.65
d22= 179.97
r23= 1.1040
a23= 119.82
d23= 180.03

Thanks,

Don

--
Donald J. Keidel
University of California, Riverside
Department of Biochemistry and 
Molecular Biology
Riverside, CA 92521
phone:  (909) 787-5493
fax:  (909) 787-4434
[email-masked]