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在线: 76.5小时
虫号: 2532806
注册: 2013-07-04
性别: GG
专业: 分离过程

[求助] 求助这个错误是因为什么已有2人参与

直接附输入文件
%chk=C:\Users\wuweihua\Desktop\Gaussian\1224irchecheng.chk
----------------------------------------------------------------------
# irc=(maxpoints=50,recorrect=never,calcfc,step=25) rb3lyp/6-31g scrf=
check guess=tcheck geom=connectivity
----------------------------------------------------------------------
1/10=4,14=-1,18=20,26=3,38=1,39=25,40=1,42=50,44=3,57=2,131=1/1,23;
2/9=110,12=2,17=6,18=5,29=1,40=1/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3;
4/5=101/1;
5/5=2/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,7=6,13=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1/1,2,3,16;
1/10=4,14=-1,18=20,39=25,42=50,44=3,131=1/23(3);
2/9=110,29=1/2;
7/9=1,25=1,44=-1/16;
99//99;
2/9=110,29=1/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,70=5,71=2,74=-5,116=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,7=6,13=1/2;
7/10=1,18=20,25=1/1,2,3,16;
1/14=-1,18=20,39=25,42=50,44=3,131=1/23(-8);
2/9=110,29=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
7/9=1,25=1,44=-1/16;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C                   1.1515 -1.24485  -0.09362
C                   1.88749 0.09404 0.20551
C                   1.07651 1.30856  -0.17651
C                   -0.25708 1.29104  -0.05606
H                   1.36526  -1.97059 0.7031
H                   2.11518 0.14576 1.28122
H                   1.60345 2.19426  -0.52214
H                   -0.86844 2.15692  -0.29822
O                   -0.29513  -1.13716  -0.25877
C                   -2.41178  -0.05686  -0.04678
H                   -2.84284  -1.01517 0.255
H                   -2.49129 0.0305 -1.13505
H                   -2.98837 0.75209 0.41662
C                   -0.94932 0.02006 0.37503
H                   -0.87581  -0.0987 1.47113
H                   1.50313  -1.66522  -1.0401
H                   2.85684 0.09541  -0.30682

IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
------------------------------------------------------------------------
INPUT DATA FOR L123
------------------------------------------------------------------------
GENERAL PARAMETERS:
Follow reaction path in both directions.
Maximum points per path    =  50
Step size                   = 0.250 bohr
Integration scheme          = HPC
Redo corrector integration= Never
Max correction cycles    =  20
Initial Hessian             = CalcFC
Hessian eveluation          = All updating
Hessian updating method = Bofill
------------------------------------------------------------------------
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       6          0       1.151505 -1.244845 -0.093620
   2       6          0       1.887491 0.094043 0.205513
   3       6          0       1.076513 1.308561 -0.176506
   4       6          0    -0.257082 1.291042 -0.056061
   5       1          0       1.365263 -1.970590 0.703099
   6       1          0       2.115181 0.145762 1.281224
   7       1          0       1.603445 2.194257 -0.522136
   8       1          0    -0.868442 2.156916 -0.298218
   9       8          0    -0.295127 -1.137157 -0.258769
   10       6          0    -2.411785 -0.056859 -0.046784
   11       1          0    -2.842838 -1.015169 0.254997
   12       1          0    -2.491288 0.030504 -1.135050
   13       1          0    -2.988368 0.752088 0.416621
   14       6          0    -0.949324 0.020058 0.375025
   15       1          0    -0.875809 -0.098700 1.471132
   16       1          0       1.503127 -1.665220 -1.040102
   17       1          0       2.856843 0.095409 -0.306816
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  C 1.556849 0.000000
   3  C 2.555852 1.509529 0.000000
   4  C 2.901078 2.469903 1.339137 0.000000
   5  H 1.098708 2.187013 3.407332 3.721098 0.000000
   6  H 2.180059 1.100760 2.134458 2.954256 2.318524
   7  H 3.495040 2.240771 1.087003 2.120044 4.347860
   8  H 3.961568 3.479131 2.125410 1.087262 4.798789
   9  O 1.460006 2.548574 2.805298 2.436942 2.092056
10  C 3.756400 4.309315 3.748256 2.541588 4.300091
11  H 4.016100 4.858889 4.576814 3.478721 4.338403
12  H 3.997628 4.579831 3.909148 2.782957 4.717643
13  H 4.624569 4.924590 4.145445 2.823795 5.142873
14  C 2.496616 2.842838 2.463421 1.510111 3.070444
15  H 2.805726 3.045450 2.916617 2.155580 3.019313
16  H 1.093701 2.189589 3.125888 3.578569 1.775108
17  H 2.179429 1.096415 2.158308 3.344988 2.741002
                  6       7       8       9       10
   6  H 0.000000
   7  H 2.776745 0.000000
   8  H 3.929552 2.482289 0.000000
   9  O 3.134812 3.843469 3.343824 0.000000
10  C 4.722085 4.627694 2.710337 2.385837 0.000000
11  H 5.194502 5.538392 3.777090 2.601858 1.093268
12  H 5.203002 4.671652 2.802775 2.637123 1.094657
13  H 5.211658 4.903658 2.641708 3.358413 1.096170
14  C 3.198154 3.471120 2.241865 1.472690 1.524018
15  H 3.006967 3.921412 2.866785 2.099557 2.159871
16  H 3.007129 3.895371 4.558887 2.030530 4.347418
17  H 1.753416 2.454085 4.257655 3.384736 5.277238
               11       12       13       14       15
11  H 0.000000
12  H 1.774612 0.000000
13  H 1.780589 1.781981 0.000000
14  C 2.161364 2.158261 2.166863 0.000000
15  H 2.487589 3.068982 2.509729 1.104970 0.000000
16  H 4.581185 4.340489 5.304615 3.295036 3.797317
17  H 5.833984 5.412272 5.926303 3.867491 4.139017
               16       17
16  H 0.000000
17  H 2.338818 0.000000
Symmetry turned off by external request.
Stoichiometry C6H10O
Framework group  C1[X(C6H10O)]
Deg. of freedom 45
Full point group                C1    NOp 1
Rotational constants (GHZ):    4.6345612    2.3947640    1.6977363
Standard basis: 6-31G (6D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
83 basis functions, 194 primitive gaussians, 83 cartesian basis functions
27 alpha electrons    27 beta electrons
   nuclear repulsion energy    309.2756485711 Hartrees.
NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 83 RedAO= T  NBF= 83
NBsUse= 83 1.00D-06 NBFU= 83
No guess information found on chk file.
Error termination via Lnk1e in C:\G09W\l401.exe at Wed Dec 24 09:54:45 2014.
Job cpu time:  0 days  0 hours  0 minutes  4.0 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1
最后面这个NO guess information found 什么意思，我这个先通过QST3找了一个过渡态然后走irc
为什么啊啊

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