A Problem Ablout Transition State Optimization
- From: "王昕" <lith _(a)_
ynu.edu.cn>
- Subject: A Problem Ablout Transition State Optimization
- Date: Mon, 13 Jun 2005 16:17:56 +0800
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