RE: A Problem Ablout Transition State Optimization
- From: "Shobe, David" <dshobe <>
sud-chemieinc.com>
- Subject: RE: A Problem Ablout Transition State Optimization
- Date: Mon, 13 Jun 2005 14:36:28 -0400
To troubleshoot this problem, look at the final geometry in your favorite
viewer. Does it look like the TS, or does it look like reactants or products?
Or maybe the reaction has more than one step and you found an intermediate?
--David Shobe, Ph.D., M.L.S.
S|d-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724
Don't bother flaming me: I'm behind a firewall.
-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request
<> ccl.net] On Behalf Of lith <> ynu.edu.cn
Sent: Monday, June 13, 2005 4:18 AM
To: chemistry <> ccl.net
Subject: CCL:A Problem Ablout Transition State Optimization
Dear CCL Subscribers:
> I optimized a transition state at the b3lyp/DZVP level(Gaussian98)
> followed
by the frequency calculation.The computation was normally terminated.But when I
checked the frequency, I found that there was no imaginary frequency,all the
frequencies arepositive.I have never met this kind of problem. Tow dummy atoms
were used in the input internal coordination.I do not know what caused this
problem.
> Here is my input file:
>
> %mem=900mb
> %chk=OH_ts01_ti.chk
> p b3lyp/gen opt=(ts,internal,noeigentest,maxcyc=100)
> scf(maxcyc=600,qc)
>
> Title Card Required
>
> 1 2
> Ti
> O 1 B1
> H 2 B2 1 A1
> C 2 B3 3 A2 1 D1
> C 4 B4 2 A3 3 D2
> X 5 1.0 4 90.0 2 180.0
> C 5 B5 6 A4 4 D3
> X 7 1.0 5 90.0 6 0.0
> H 7 B6 8 A5 5 D4
> H 4 B7 2 A6 3 D5
> H 4 B8 2 A7 3 D6
>
> B1 1.930000
> B2 1.720000
> B3 1.440000
> B4 1.460000
> B5 1.210000
> B6 1.070000
> B7 1.090000
> B8 1.090000
> A1 62.048782
> A2 97.037077
> A3 109.090000
> A4 90.000000
> A5 90.000000
> A6 108.160000
> A7 108.160000
> D1 -177.996405
> D2 -179.390699
> D3 179.900000
> D4 179.900000
> D5 61.879301
> D6 -60.460699
>
> TI 0
> S 6 1.00
> 44446.8960 -0.172760000E-02
> 6664.41460 -0.132329000E-01
> 1511.98650 -0.660837000E-01
> 424.550780 -0.227469100
> 136.800230 -0.470875500
> 46.5145350 -0.364490100
> S 3 1.00
> 90.6049420 -0.101812600
> 10.1468580 0.604299200
> 4.02771640 0.469445000
> S 3 1.00
> 7.12703760 -0.212714600
> 1.10314030 0.710411800
> 0.432449500 0.415330700
> S 2 1.00
> 0.615575200 -0.152657400
> 0.858581000E-01 0.661035000
> S 1 1.00
> 0.331033000E-01 1.00000000
> P 5 1.00
> 537.669030 0.920800000E-02
> 126.364140 0.681868000E-01
> 39.5713790 0.259132400
> 13.9217500 0.504639000
> 4.99168060 0.348778700
> P 3 1.00
> 2.54789080 0.315219700
> 0.959793500 0.553401000
> 0.350206300 0.257754300
> P 1 1.00
> 0.855000000E-01 1.00000000
> D 4 1.00
> 13.5200160 -0.624137000E-01
> 3.50745230 -0.264801600
> 1.02209480 -0.479770000
> 0.262786100 -0.524055800
> D 1 1.00
> 0.510000000E-01 1.00000000
> ****
> C 0
> S 6 1.00
> 2808.06450 0.201780000E-02
> 421.138280 0.154332000E-01
> 95.5866160 0.755815000E-01
> 26.7390040 0.247828200
> 8.43282680 0.479372500
> 2.76058210 0.333834400
> S 2 1.00
> 5.44700450 -0.778408000E-01
> 0.479242200 0.568956000
> S 1 1.00
> 0.146156500 1.00000000
> P 4 1.00
> 18.1308520 0.158547000E-01
> 4.09988320 0.956828000E-01
> 1.18583700 0.304911900
> 0.368597400 0.493501600
> P 1 1.00
> 0.109720000 1.00000000
> D 1 1.00
> 0.600000000 1.00000000
> ****
> O 0
> S 6 1.00
> 5222.90220 -0.193640000E-02
> 782.539940 -0.148507000E-01
> 177.267430 -0.733187000E-01
> 49.5166880 -0.245116200
> 15.6664400 -0.480284700
> 5.17935990 -0.335942700
> S 2 1.00
> 10.6014410 0.788058000E-01
> 0.942317000 -0.567695200
> S 1 1.00
> 0.277474600 1.00000000
> P 4 1.00
> 33.4241260 0.175603000E-01
> 7.62217140 0.107630000
> 2.23820930 0.323525600
> 0.686730000 0.483222900
> P 1 1.00
> 0.193813500 1.00000000
> D 1 1.00
> 0.800000000 1.00000000
> ****
> H 0
> S 4 1.00
> 50.9991780 0.966050000E-02
> 7.48321810 0.737289000E-01
> 1.77746760 0.295858100
> 0.519329500 0.715905300
> S 1 1.00
> 0.154110000 1.00000000
> ****
>
> --Link1--
> %mem=900mb
> %chk=OH_ts01_ti.chk
> p b3lyp/CHKBASIS stable=opt geom=check guess=read
>
> Title Card Required
>
> 1 2
>
>
> --Link1--
> %mem=900mb
> %chk=OH_ts01_ti.chk
> p b3lyp/CHKBASIS opt=(ts,internal,calcall) SCF(MaxCyc=600) geom=check
> guess=read pop=(no,nbo) optcyc=100
>
> Title Card Required
>
> 1 2
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