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rock0927

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虫号: 630458
注册: 2008-10-19
专业: 无机纳米化学

[求助] 过渡态计算

我算的是丙烷碳正离子与丙烯的反应，算反应的过渡态。反应物和产物已经优化过了，现在用QST2计算时，刚开始就出现了错误，求高人指点。

输入的文件：
%chk=formt
#T RHF/6-31G(d) Opt=QST2 Freq Test

Reactant
1 1
C 2.607066 0.885058 -0.508456
H 2.582992 1.497518 0.385876
H 3.636147 0.828701 -0.849069
H 2.046935 1.390180 -1.291511
C 2.068093 -0.494345 -0.252036
H 2.054383 -1.159360 -1.102233
C 1.668028 -0.954457 0.922310
H 1.348823 -1.974408 1.049261
H 1.710339 -0.349958 1.813475
H -2.136138 1.862238 1.209470
C -1.651107 1.268800 0.442740
H -0.671808 0.913604 0.728020
H -1.536086 1.941639 -0.421613
C -2.519296 0.224257 -0.076459
H -3.572185 0.448131 -0.163762
C -2.078328 -1.098622 -0.488962
H -2.626066 -1.461577 -1.351549
H -1.006804 -1.184539 -0.591479
H -2.397267 -1.736313 0.350286

Product

1 1
C 2.517918 0.232472 0.235286
H 2.244610 0.680496 1.178912
H 3.278591 -0.538156 0.423790
H 2.980412 0.940714 -0.442942
C 1.433429 -0.509051 -0.399036
H 1.570028 -0.780832 -1.435326
C 0.195579 -0.913527 0.227093
H  -0.048396 -1.927230 -0.073572
H 0.226146 -0.821000 1.303914
H  -1.606264 2.073547 -0.346485
C  -0.761574 1.493798 0.004804
H  -0.696313 1.627478 1.079901
H 0.127720 1.924189 -0.447619
C  -0.964738 0.022589 -0.361740
H  -0.955300 -0.088884 -1.440758
C  -2.292000 -0.519201 0.174872
H  -2.451567 -1.551061 -0.114629
H  -2.334983 -0.452409 1.256451
H  -3.106376 0.070668 -0.229311

错误：
Symbolic Z-matrix:
Charge and multiplicity card seems defective:
Charge is bogus.
  WANTED AN INTEGER AS INPUT.
  FOUND A STRING AS INPUT.
Product
Error termination via Lnk1e in d:\gaussian\l101.exe at Tue Jun 14 14:43:02 2011.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    6 Scr=    1

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