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Jessica0506

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专业: 催化化学

[求助] 用TS找过渡态时总是出现l301错误，望大神指点已有1人参与

这是我的输入文件
%chk=tsts1.chk
%mem=2GB
%NProcShared=4
#p opt=(TS,calcfc,noeigentest) freq=noraman m06l/gen geom=connectivity pseudo=read scf=xqc test

fdsafsda

0 1
C                -0.23555989 1.11192929 -0.00616835
C                1.09035611 1.11192929 -0.00616835
H                1.68394111 0.18789129 -0.00618735
C                1.92273283 2.40759475 -0.00613190
H                1.69114274 2.98032610 -0.87977074
H                1.69113274 2.98028396 0.86753192
C                3.42175674 2.05471046 -0.00613132
H                3.65338955 1.48216425 0.86761754
H                3.65331342 1.48183584 -0.87968508
C                4.25413346 3.35037590 -0.00641161
H                5.29566306 3.10519007 -0.00635504
H                4.02254125 3.92289561 -0.88018860
C                3.92080552 4.17492474 1.25081219
H                4.73955773 4.82513908 1.47833388
H                3.74983618 3.51475765 2.07534169
C                2.65515469 5.01379770 0.99386836
H                2.40649173 4.97485385 -0.04610765
O                1.57050890 4.48808124 1.76332643
C                2.91547322 6.47487652 1.40506534
H                3.71142708 6.87566539 0.81284433
H                2.02865902 7.05281515 1.24870831
H                3.18720415 6.51131374 2.43934510
C                1.00710633 5.52816800 2.56687921
H                1.74571038 5.88976214 3.25143289
H                0.68224710 6.32950119 1.93661608
C                -0.19511788 4.97451506 3.35410559
H                -0.52512859 5.70575011 4.06212270
H                0.09638980 4.08397979 3.87070040
C                -1.34192596 4.65013551 2.37880608
H                -1.44133865 3.58885753 2.28549933
H                -2.25567514 5.06243412 2.75293478
H                -1.12557194 5.07373442 1.42034121
H                -0.81389957 0.21169420 -0.00618979
S                -1.35974675 2.86195898 -0.00616835
H                -2.51447781 2.63991901 -0.58357153

1 2 2.0 33 1.0 34 1.0
2 3 1.0 4 1.0
3
4 5 1.0 6 1.0 7 1.0
5
6
7 8 1.0 9 1.0 10 1.0
8
9
10 11 1.0 12 1.0 13 1.0
11
12
13 14 1.0 15 1.0 16 1.0
14
15
16 17 1.0 18 1.0 19 1.0
17
18 23 1.0
19 20 1.0 21 1.0 22 1.0
20
21
22
23 24 1.0 25 1.0 26 1.0
24
25
26 27 1.0 28 1.0 29 1.0
27
28
29 30 1.0 31 1.0 32 1.0
30
31
32
33
34 35 1.0
35

报错：
Rotational constants (GHZ):    0.6670320    0.5609578    0.3377174
General basis read from cards:  (5D, 7F)
End of file reading basis center.
Error termination via Lnk1e in /share/apps/g09/l301.exe at Thu Feb  5 23:12:18 2015.
Job cpu time:  0 days  0 hours  0 minutes  0.9 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    2 Scr=    1

[ Last edited by zhou2009 on 2015-1-18 at 10:38 ]

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