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Captain-Jack

木虫 (著名写手)

应助: 3 (幼儿园)
金币: 7676.1
散金: 846
红花: 6
帖子: 1792
在线: 299.7小时
虫号: 1255620
注册: 2011-04-05
性别: GG
专业: 碳素材料与超硬材料

[求助] 关于溶剂模型

我在对溶剂模型进行优化的时候，为何总是出现L301的错误，大侠帮忙啊~~
      Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       6          0    -0.453530 0.557622 0.006329
2       7          0    -1.765539 0.310255 -0.024568
3       6          0    -2.119637 -0.977000 -0.023718
4       6          0    -1.189306 -2.011022 0.007968
5       6          0       0.148803 -1.635417 0.040589
6       7          0       0.525871 -0.353480 0.040069
7       1          0    -3.184255 -1.178096 -0.049555
8       1          0    -1.488818 -3.047967 0.007280
9       1          0       0.949883 -2.364334 0.066903
10       16          0       0.093957 2.244473 0.004168
11       1          0    -1.150702 2.757908 -0.024515
12       1          0       2.525184 -0.422198 -0.028077
13       8          0       3.402181 -0.835060 -0.094749
14       1          0       3.987643 -0.278917 0.423759
---------------------------------------------------------------------
Rotational constants (GHZ):    1.7092822    1.4687371    0.7908947
Standard basis: 6-311+G(d) (5D, 7F)
There are 202 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
202 basis functions, 332 primitive gaussians, 210 cartesian basis functions
34 alpha electrons    34 beta electrons
   nuclear repulsion energy    410.8006052872 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F
PCMIOp: Cannot load options.
Error termination via Lnk1e in C:\G03W\l301.exe at Sat Jul 16 08:26:48 2011.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    12 Int=    0 D2E=    0 Chk=    12 Scr=    1

[ Last edited by gmy1990 on 2011-7-16 at 18:18 ]

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