24小时热门版块排行榜

返回列表

meizidoule

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 8.5
帖子: 4
在线: 3.8小时
虫号: 1620430
注册: 2012-02-16

[求助] 急！！！做溶剂效应一直出错，为什么？哪里错了，不懂啊？？？

菜鸟一枚~~~最近算溶剂效应，一直出错，可是不动哪里错了，G03里没我要用的溶剂模型，我自己定义溶剂的。先把我的输入文件贴出：

%chk=liangduanrongji.chk
%mem=200MB
%rwf=x1,500MW,x2,500MW,x3,500MW,x4,500MW,x5,500MW,x6,500MW,x7,500MW,x8,-1
%nproc=4
# b3lyp/6-31G scrf=(PCM,read)opt freq nosymm scf=qc

liangduanrongji

  0  1
C 0 -5.155272 -3.286260 -0.030408
C 0 -4.153301 -2.124898 -0.018535
C 0 -2.703049 -2.578790 -0.009937
N 0 -1.795467 -1.557764 0.069020
C 0 -0.352344 -1.805473 0.104137
C 0 0.416460 -0.477252 0.061295
N 0 1.855696 -0.738686 0.094716
C 0 2.677208 0.472320 0.077774
C 0 4.167087 0.094789 0.079211
N 0 5.002153 1.296661 0.093432
C 0 6.437060 1.008420 0.063376
C 0 7.239303 2.316619 0.105619
N 0 8.674030 2.023200 0.078413
C 0 9.614076 3.010417 -0.035772
C 0 11.060126 2.537448 -0.026464
C 0 11.276790 1.018857 -0.021759
O 0 9.323499 4.179558 -0.131565
O 0 -2.371666 -3.739177 -0.068507
H 0 -6.203557 -2.908655 -0.037808
H 0 -5.023318 -3.926810 -0.932397
H 0 -5.037123 -3.929566 0.871601
H 0 -4.330651 -1.494104 0.885279
H 0 -4.312749 -1.488876 -0.921914
H 0 -2.137953 -0.599346 0.137118
H 0 -0.096377 -2.359766 1.037848
H 0 -0.059080 -2.432113 -0.771107
H 0 0.155662 0.072896 -0.873534
H 0 0.120044 0.152801 0.933414
H 0 2.114382 -1.335902 -0.729963
H 0 2.450248 1.100896 0.971498
H 0 2.449803 1.070328 -0.836242
H 0 4.392238 -0.507890 -0.832407
H 0 4.389590 -0.533511 0.974459
H 0 4.753841 1.894725 -0.733859
H 0 6.719241 0.373544 0.937155
H 0 6.688597 0.450977 -0.870043
H 0 6.967268 2.947397 -0.773174
H 0 6.996192 2.881198 1.036237
H 0 8.978342 1.055504 0.181043
H 0 11.552952 2.981053 0.871451
H 0 11.558560 2.972232 -0.925757
H 0 12.364225 0.774535 -0.044294
H 0 10.808654 0.540023 -0.912354
H 0 10.852448 0.550633 0.895946

EPS=2.568
RSOLV=4.30
DENSITY=0.0049

在贴出输出错误：

Symmetry turned off by external request.
Stoichiometry C12H26N4O2
Framework group  C1[X(C12H26N4O2)]
Deg. of freedom 126
Full point group                C1
Rotational constants (GHZ):    2.2515281    0.0601798    0.0588709
Standard basis: 6-31G (6D, 7F)
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
214 basis functions, 500 primitive gaussians, 214 cartesian basis functions
71 alpha electrons    71 beta electrons
   nuclear repulsion energy    1212.0459180057 Hartrees.
NAtoms= 44 NActive= 44 NUniq= 44 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Using the following non-standard input for PCM:
EPS=2.568
RSOLV=4.30
DENSITY=0.0049
End of line while reading PCM input.
Error termination via Lnk1e in /export/g03dir/g03/l301.exe at Sat Mar 24 22:37:41 2012.
Job cpu time:  0 days  0 hours  0 minutes 12.9 seconds.
File lengths (MBytes):  RWF=    13 Int=    0 D2E=    0 Chk=    1 Scr=    1
求大家指教

回复此楼