24小时热门版块排行榜

返回列表

NaNa112233

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 958
帖子: 60
在线: 13.8小时
虫号: 2379483
注册: 2013-03-26
性别: GG
专业: 理论和计算化学

[求助] Gaussian convergence failure

我又一个分子 Co2(CO)2 三线态单桥结构使用bp86 和 M06l 已经收敛读.chk文件使用b3lyp 却得到 Convergence failure  的结果调整基组和收敛标准都不行求指教

#p BP86/Gen opt=(tight,noraman) Freq

deim

0 3
27    -0.515836000    -0.064685000    0.626806000
27    1.361553000    -0.751796000    -0.270748000
6    -2.109296000    -0.060038000    -0.123971000
8    -3.068777000    -0.052965000    -0.807609000
6       0.844898000    0.979726000    -0.046249000
8       1.162781000    2.118823000    -0.266424000

Co 0
S 5 1.00
   270991.000000000    0.000310000
      39734.800000000    0.002420000
      9057.460000000    0.012380000
      2598.210000000    0.048490000
      868.200000000    0.146720000
S 1 1.00
      323.431000000    1.000000000
S 1 1.00
      130.860000000    1.000000000
S 1 1.00
         56.121900000    1.000000000
S 1 1.00
         18.921900000    1.000000000
S 1 1.00
         7.952380000    1.000000000
S 1 1.00
         2.197540000    1.000000000
S 1 1.00
         0.846713000    1.000000000
S 1 1.00
         0.122266000    1.000000000
S 1 1.00
         0.044172000    1.000000000
P 4 1.00
      1636.210000000    0.002960000
      390.903000000    0.023360000
      127.884000000    0.103430000
         49.241300000    0.279540000
P 1 1.00
         20.751200000    1.000000000
P 1 1.00
         9.203680000    1.000000000
P 1 1.00
         3.817790000    1.000000000
P 1 1.00
         1.587620000    1.000000000
P 1 1.00
         0.624660000    1.000000000
P 1 1.00
         0.245800000    1.000000000
P 1 1.00
         0.096700000    1.000000000
D 4 1.00
         44.977400000    0.026270000
         12.569000000    0.141820000
         4.244220000    0.359420000
         1.443300000    0.466130000
D 1 1.00
         0.449965000    1.000000000
D 1 1.00
         0.121900000    1.000000000
****
C 0
S 6 1.00
4232.610000000 0.002029000
634.882000000 0.015535000
146.097000000 0.075411000
   42.497400000 0.257121000
   14.189200000 0.596555000
   1.966600000 0.242517000
S 1 1.00
   5.147700000 1.000000000
S 1 1.00
   0.496200000 1.000000000
S 1 1.00
   0.153300000 1.000000000
P 4 1.00
   18.155700000 0.018534000
   3.986400000 0.115442000
   1.142900000 0.386206000
   0.359400000 0.640089000
P 1 1.00
   0.114600000 1.000000000
D 1  1.00
   0.75000000 1.00000000
****
O 0
S 6 1.00
7816.540000000 0.002031000
1175.820000000 0.015436000
273.188000000 0.073771000
   81.169600000 0.247606000
   27.183600000 0.611832000
   3.413600000 0.241205000
S 1 1.00
   9.532200000 1.000000000
S 1 1.00
   0.939800000 1.000000000
S 1 1.00
   0.284600000 1.000000000
P 4 1.00
   35.183200000 0.019580000
   7.904000000 0.124189000
   2.305100000 0.394727000
   0.717100000 0.627375000
P 1 1.00
   0.213700000 1.000000000
D 1  1.00
   0.85000000       1.00000000
****

这是使用bp86的计算后的坐标和基组

>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -2992.28451032    A.U. after  129 cycles
         Convg  = 0.1263D-06          -V/T =  2.0017
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.5204 S= 1.1645
<L.S>= 0.000000000000E+00
KE= 2.987346540099D+03 PE=-8.175310877263D+03 EE= 1.671765172439D+03
Annihilation of the first spin contaminant:
S**2 before annihilation    2.5204, after    2.0290
Convergence failure -- run terminated.
Error termination via Lnk1e in /public/gauss/g09/l502.exe at Tue Sep  3 15:16:17 2013.
Job cpu time:  0 days  3 hours 49 minutes 56.2 seconds.
File lengths (MBytes):  RWF=    25 Int=    0 D2E=    0 Chk=    3 Scr=    1

这是b3lyp 的错误提示求指教谢谢

回复此楼