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handongxue1011

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[交流] ［求助］高斯ＱＳＴ２问题

%chk=a.chk
%mem=800mb
%nproc=2
# opt=(qst2,maxcyc=500) b3lyp gen pseudo=read
iop(5/13=1,9/6=150,1/11=1)

c6h5ch2pd(ph3)2cl+c3h5sn(ch3)3-->ph3+clsn(ch3)3+c6h5ch2pdph3c3h5 products

0 1
C                3.70505549 -9.89971388 10.96296310
C                3.83308024 -8.90509785 10.00156130
C                4.86874336 -7.91877980 10.08766695
C                5.77033457 -8.01247821 11.19643813
C                5.63135120 -9.01192846 12.15188038
C                4.59786750 -9.95962299 12.04818614
C                5.01331111 -6.90696800 9.09510440
Pd                3.68204670 -5.23929034 10.29377635
P                1.48534270 -6.01696175 9.37947278
C                5.35648614 -4.59975583 11.01862193
C                6.37943287 -4.42870685 9.96244912
C                7.48741525 -5.17934191 9.79480335
H                2.91598372  -10.63984577 10.87235064
H                3.15433115 -8.87474301 9.15432572
H                6.57225115 -7.28652755 11.27799229
H                6.32785016 -9.06206936 12.98278292
H                4.49344371  -10.73707723 12.79764058
H                4.43183217 -6.96769664 8.18019109
H                5.90386802 -6.28879292 9.06016181
H                0.87372228 -5.13233198 8.43220638
H                0.39869332 -6.05889415 10.31660492
H                1.17345463 -7.24884816 8.69578678
H                5.64371885 -5.32850002 11.78750980
H                5.08643173 -3.65536977 11.49536756
H                6.19929914 -3.61092680 9.26316482
H                8.19273691 -4.99059134 8.99102792
H                7.73834645 -5.99263358 10.47354750
Cl                2.81871134 -0.50229150 8.06826805
Sn                4.22554157 -1.32148091 6.24854775
C                3.17480407 -2.99432917 5.44661431
C                4.38597220 0.31544051 4.89111838
C                6.07582575 -1.84449926 7.16936942
H                2.22436583 -2.67257212 5.01154475
H                2.96643766 -3.72281575 6.23533089
H                3.77079698 -3.48184277 4.66714191
H                5.06332173 0.06361073 4.06751144
H                4.77505178 1.19772984 5.40725991
H                3.40473530 0.56120763 4.47526121
H                5.91737335 -2.62212788 7.92193608
H                6.51543072 -0.97134939 7.65981867
H                6.78243984 -2.21945167 6.42062055
H                3.45808156 -2.92553860 12.80232016
P                3.10121276 -4.21980312 13.19921312
H                2.06628795 -4.89380211 12.53992865
H                3.77926876 -4.84006864 14.25539053

c6h5ch2pd(ph3)2cl+c3h5sn(ch3)3-->ph3+clsn(ch3)3+c6h5ch2pdph3c3h5 Reactants

0 1
C                -0.68577400 2.71304986 1.32553370
C                0.38656294 2.14152429 0.63406942
C                1.04572509 0.99233482 1.12502439
C                0.57353385 0.43357447 2.33406895
C                -0.49715850 1.00319688 3.02539897
C                -1.13099948 2.14966038 2.52729832
C                2.18960554 0.38452863 0.39190116
Pd                4.00635972 0.87194334 1.35956688
P                3.92744044 3.19521954 0.75263147
C                6.20161060 1.65340341 -1.51448839
C                5.06659046 0.73226666 -1.79294026
C                4.14437248 0.62717912 -2.76384380
H                -1.17983547 3.59174455 0.92159898
H                0.70559850 2.57037285 -0.31235041
H                1.05802906 -0.45476700 2.72989124
H                -0.83987176 0.55368051 3.95244450
H                -1.96357068 2.59213151 3.06458961
H                2.28896250 0.75815871 -0.63136434
H                2.14560377 -0.70706515 0.37774279
H                5.14363897 3.72972438 0.23659989
H                2.98964800 3.75814140 -0.17283763
H                3.72348966 4.07539080 1.85652845
H                6.14699623 2.56857911 -2.12277708
H                6.24073655 1.93684002 -0.45100795
H                5.07131364 -0.02941097 -1.00182474
H                3.41694910 -0.18779235 -2.77428852
H                4.08265110 1.35930513 -3.57602533
Cl                6.12015646 1.45772631 2.56307911
Sn                8.01822273 0.78182840 -1.89234728
C                8.17596280 0.00507108 -4.00361051
C                9.68931890 2.25061117 -1.48119893
C                8.06553669 -0.94164154 -0.43182802
H                8.15689025 0.84310187 -4.71518204
H                7.33035299 -0.66559284 -4.21285455
H                9.11899325 -0.54881869 -4.12200543
H                10.65982535 1.73579538 -1.53425526
H                9.56946709 2.69208705 -0.48100831
H                9.66655964 3.05181211 -2.23451445
H                7.23094145 -1.60394744 -0.70627712
H                7.85147854 -0.47520232 0.54121009
H                8.98565921 -1.53895837 -0.35074191
H                5.80039028 -1.62974316 1.54213180
P                4.49728525 -1.37110102 2.05872262
H                3.84197148 -2.59114180 1.68062708
H                4.72733728 -1.64274024 3.43992183

C H 0
6-31g
****
Pd Sn P Cl 0
lanl2dz
****

Pd Sn P Cl 0
lanl2dz

运行一会就会死掉，出现下面的错误！是什么原因呢？
New curvilinear step not converged.
***** Convergence failure in GTrans *****
Try using 3 structures as input for
QST transition state search
Error termination via Lnk1e in C:\G03W\l101.exe at Mon Nov 17 19:33:41 2008.
Job cpu time:  0 days  0 hours  0 minutes 12.0 seconds.
File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    14 Scr=    1

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1楼 2008-11-18 09:32:53

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lb1586551

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★ ★ ★ ★
handongxue1011(金币+4,VIP+0):非常感谢你的回复!可以问你一下,我的原子序号没有对上吗?

Just now, I used the structures that you provide, I finally found the basic problem that the structures do not match. That means the structure that you provide is wrong, When you use the QST2, you have to apply to the connect editor. If you can not solve the problem, I believe that when you use the QST3, you also face the same problem.