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我家小屁孩

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 1079.8
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帖子: 134
在线: 59.3小时
虫号: 651191
注册: 2008-11-10
性别: MM
专业: 理论和计算化学

[求助] 量化中出错的log文件

虫虫们好：
有劳见多识广的虫虫帮俺分析一下此log文件出错的原因并怎样改正，单线态已顺利完成，在算五线态时出错了，多谢了！！！！
Gaussian 09:  EM64L-G09RevA.01  8-May-2009
            17-Aug-2011
******************************************
%chk=/home/lyy/dqs/perpen.chk
%mem=2000MB
%nprocshared=4
Will use up to 4 processors via shared memory.
---------------------------------------------------
# opt freq=noraman b3lyp/6-31g(d) geom=connectivity
---------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
------
perpen
------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 5
   （中间部分略）
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 5-A.
Initial guess = 0.0000 = 0.0000 = 2.0000 = 6.0000 S= 2.0000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
EnCoef did 100 forward-backward iterations
EnCoef did 11 forward-backward iterations
EnCoef did    3 forward-backward iterations
EnCoef did    6 forward-backward iterations
EnCoef did    5 forward-backward iterations
EnCoef did    3 forward-backward iterations
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -4473.53934912    A.U. after  129 cycles
         Convg  = 0.2980D-04          -V/T =  2.0026
= 0.0000 = 0.0000 = 2.0000 = 6.0847 S= 2.0169
= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    6.0847, after    6.0019
DiagDN has N= 676 LTot=  2060 but NE2=    3 cannot use DSYEVD.
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/lyy/g09/l502.exe at Thu Aug 18 02:36:02 2011.
Job cpu time:  0 days 18 hours  8 minutes 33.1 seconds.
File lengths (MBytes):  RWF= 427 Int=    0 D2E=    0 Chk=    11 Scr=    1
小女是实验为主，量化知识浅薄，希望能得到高手虫虫们的指点！

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