Subject: Re: CCL:? in G98 output

From: wei <weiz*at*mail.rochester.edu>
Date: Tue, 20 May 2003 12:39:07 -0400

Dear Mr. Zwijnenburg:

I am also doing a QST2 searching for the transition state for azobenzene molecule, however my searching have taken 5 days already and there is no signal that it will stop soon
I used the B3LYP/6-311G(d) method. can you tell me what did you use and how fast is your calculation?

following is my command line:

*************************
#P B3LYP/6-311G(d) Opt=QST2
*********************************

wei zhuang

On Tuesday 20 May 2003 11:39 am, you wrote:
> Hi,
>
> I'm trying to find the transition state for a molecule in G98 using
> the QST2 keyword. The transition state search in principle runs fine
> and a stationary point is found, however, for this point some values
> in the output are not (or at least not completely) a number but
> rather a collection of question marks (see below). Does somebody know
> what might be the problem here?
> Furthermore, does QST2 search for a first-order transition state or
> rather for any n-order transition state?
>
> Thanx in advance,
>
> Martijn
>
>
> Part of the G98 output:
>  SCF Done:  E(RB+HF-LYP) =  -1320.15854295     A.U. after   12 cycles
>              Convg  =    0.6129D-08             -V/T =  2.0021
>              S**2   =   0.0000
>  KE= 1.317421835399D+03 PE=-4.500952431911D+03 EE= 1.181244953298D+03
>  Leave Link  502 at Fri May 16 14:56:10 2003, MaxMem=    6291456 cpu:
>    1553.3
>  (Enter /opt/g98/g98/l701.exe)
>  Compute integral first derivatives.
>  ... and contract with generalized density number  0.
>  Leave Link  701 at Fri May 16 14:56:11 2003, MaxMem=    6291456 cpu:
>       0.9
>  (Enter /opt/g98/g98/l702.exe)
>  L702 exits ... SP integral derivatives will be done elsewhere.
>  Leave Link  702 at Fri May 16 14:56:12 2003, MaxMem=    6291456 cpu:
>       0.0
>  (Enter /opt/g98/g98/l703.exe)
>  Compute integral first derivatives.
>  Integral derivatives from FoFDir, PRISM(SPDF).
>  Symmetry not used in FoFDir.
>  MinBra= 0 MaxBra= 2 Meth= 1.
>  IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0
> JSym2E=0.
>  Leave Link  703 at Fri May 16 15:04:56 2003, MaxMem=    6291456 cpu:
>     524.0
>  (Enter /opt/g98/g98/l716.exe)
>  -------------------------------------------------------------------
>  Center     Atomic                   Forces (Hartrees/Bohr)
>  Number     Number              X              Y              Z
>  -------------------------------------------------------------------
>     1          8          -0.001355822   -0.001942692   -0.001067664
>     2         14           0.003434706   -0.000108440   -0.001372502
>     3          8           0.001473467    0.005124041   -0.003343005
>     4          8           0.000490688    0.002196607   -0.003635757
>     5         14          -0.006355809   -0.006217662    0.016178221
>     6          8          -0.003548090    0.002374738   -0.004764821
>     7          8           0.010380531   -0.001965613   -0.004934520
>     8         14          -0.004661817    0.000760600    0.003815962
>     9          8           0.000142147   -0.000221579   -0.000875914
>  -------------------------------------------------------------------
>  Cartesian Forces:  Max     0.016178221 RMS     0.004844746
>  Leave Link  716 at Fri May 16 15:04:56 2003, MaxMem=    6291456 cpu:
>       0.0
>  (Enter /opt/g98/g98/l103.exe)
>
>
> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGr
> ad
>  Berny optimization.
>  Internal  Forces:  Max     0.000000000 RMS ???????????????
>  Search for a saddle point.
>  Step number  32 out of a maximum of  65
>  All quantities printed in internal units (Hartrees-Bohrs-Radians)
>  Update second derivatives using information from points 32
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>      Eigenvalues ---
> ??????????????????????????????????????????????????
>  Eigenvectors required to have negative eigenvalues:
>                           R1        R2        R3        R4        R5
>          1              0.00000   0.00000   0.00000   0.00000
> 0.00000
>                           R6        R7        R8        R9        R10
>          1              0.00000   0.00000   0.00000   0.00000
> 0.00000
>                           R11       A1        A2        A3        A4
>          1              0.00000   0.00000   0.00000   0.00000
> 0.00000
>                           A5        A6        A7        A8        A9
>          1              0.00000   0.00000   0.00000   0.00000
> 0.00000
>                           A10       A11       A12       A13       A14
>          1              0.00000   0.00000   0.00000   0.00000
> 0.00000
>                           A15       A16       A17       A18       A19
>          1              0.00000   0.00000   0.00000   0.00000
> 0.00000
>                           D1        D2        D3        D4        D5
>          1              0.00000   0.00000   0.00000   0.00000
> 0.00000
>                           D6        D7        D8        D9        D10
>          1              0.00000   0.00000   0.00000   0.00000
> 0.00000
>                           D11       D12       D13       D14       D15
>          1              0.00000   0.00000   0.00000   0.00000
> 0.00000
>                           D16       D17       D18       D19       D20
>          1              0.00000   0.00000   0.00000   0.00000
> 0.00000
>                           D21       D22       D23       D24       D25
>          1              0.00000   0.00000   0.00000   0.00000
> 1.00000
>  QST in optimization variable space.
>                         Tangent   TS vect  // Eig F  Eigenval
>        1  R1         ??????????   0.00000????????????????????
>        2  R2         ??????????   0.00000????????????????????
>        3  R3         ??????????   0.00000????????????????????
>        4  R4         ??????????   0.00000????????????????????
>        5  R5         ??????????   0.00000????????????????????
>        6  R6         ??????????   0.00000????????????????????
>        7  R7         ??????????   0.00000????????????????????
>        8  R8         ??????????   0.00000????????????????????
>        9  R9         ??????????   0.00000????????????????????
>       10  R10        ??????????   0.00000????????????????????
>       11  R11        ??????????   0.00000????????????????????
>       12  A1         ??????????   0.00000????????????????????
>       13  A2         ??????????   0.00000????????????????????
>       14  A3         ??????????   0.00000????????????????????
>       15  A4         ??????????   0.00000????????????????????
>       16  A5         ??????????   0.00000????????????????????
>       17  A6         ??????????   0.00000????????????????????
>       18  A7         ??????????   0.00000????????????????????
>       19  A8         ??????????   0.00000????????????????????
>       20  A9         ??????????   0.00000????????????????????
>       21  A10        ??????????   0.00000????????????????????
>       22  A11        ??????????   0.00000????????????????????
>       23  A12        ??????????   0.00000????????????????????
>       24  A13        ??????????   0.00000????????????????????
>       25  A14        ??????????   0.00000????????????????????
>       26  A15        ??????????   0.00000????????????????????
>       27  A16        ??????????   0.00000????????????????????
>       28  A17        ??????????   0.00000????????????????????
>       29  A18        ??????????   0.00000????????????????????
>       30  A19        ??????????   0.00000????????????????????
>       31  D1         ??????????   0.00000????????????????????
>       32  D2         ??????????   0.00000????????????????????
>       33  D3         ??????????   0.00000????????????????????
>       34  D4         ??????????   0.00000????????????????????
>       35  D5         ??????????   0.00000????????????????????
>       36  D6         ??????????   0.00000????????????????????
>       37  D7         ??????????   0.00000????????????????????
>       38  D8         ??????????   0.00000????????????????????
>       39  D9         ??????????   0.00000????????????????????
>       40  D10        ??????????   0.00000????????????????????
>       41  D11        ??????????   0.00000????????????????????
>       42  D12        ??????????   0.00000????????????????????
>       43  D13        ??????????   0.00000????????????????????
>       44  D14        ??????????   0.00000????????????????????
>       45  D15        ??????????   0.00000????????????????????
>       46  D16        ??????????   0.00000????????????????????
>       47  D17        ??????????   0.00000????????????????????
>       48  D18        ??????????   0.00000????????????????????
>       49  D19        ??????????   0.00000????????????????????
>       50  D20        ??????????   0.00000????????????????????
>       51  D21        ??????????   0.00000????????????????????
>       52  D22        ??????????   0.00000????????????????????
>       53  D23        ??????????   0.00000????????????????????
>       54  D24        ??????????   0.00000????????????????????
>       55  D25        ??????????   1.00000????????????????????
>  RFO step:  Lambda0=??????????????? Lambda=???????????????.
>  Linear search not attempted -- option 19 set.
>  Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=????????????
>  Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New
> X
>                                  (Linear)    (Quad)   (Total)
>     R1        2.86671??????????   0.00000??????????   0.00000
> 2.86671
>     R2        3.21056??????????   0.00000??????????   0.00000
> 3.21056
>     R3        3.08635??????????   0.00000??????????   0.00000
> 3.08635
>     R4        5.95442??????????   0.00000??????????   0.00000
> 5.95442
>     R5        3.34526??????????   0.00000??????????   0.00000
> 3.34526
>     R6        2.87603??????????   0.00000??????????   0.00000
> 2.87603
>     R7        4.02588??????????   0.00000??????????   0.00000
> 4.02588
>     R8        2.90355??????????   0.00000??????????   0.00000
> 2.90355
>     R9        2.85592??????????   0.00000??????????   0.00000
> 2.85592
>    R10        3.21964??????????   0.00000??????????   0.00000
> 3.21964
>    R11        7.66083??????????   0.00000??????????   0.00000
> 7.66083
>     A1        2.27420??????????   0.00000??????????   0.00000
> 2.27420
>     A2        2.46620??????????   0.00000??????????   0.00000
> 2.46620
>     A3        1.54001??????????   0.00000??????????   0.00000
> 1.54001
>     A4        3.14159??????????   0.00000??????????   0.00000
> 3.14159
>     A5        1.63475??????????   0.00000??????????   0.00000
> 1.63475
>     A6        1.93792??????????   0.00000??????????   0.00000
> 1.93792
>     A7        2.84501??????????   0.00000??????????   0.00000
> 2.84501
>     A8        1.49111??????????   0.00000??????????   0.00000
> 1.49111
>     A9        2.49479??????????   0.00000??????????   0.00000
> 2.49479
>    A10        0.88765??????????   0.00000??????????   0.00000
> 0.88765
>    A11        2.28968??????????   0.00000??????????   0.00000
> 2.28968
>    A12        3.10463??????????   0.00000??????????   0.00000
> 3.10463
>    A13        1.63673??????????   0.00000??????????   0.00000
> 1.63673
>    A14        1.46225??????????   0.00000??????????   0.00000
> 1.46225
>    A15        2.88036??????????   0.00000??????????   0.00000
> 2.88036
>    A16        1.39575??????????   0.00000??????????   0.00000
> 1.39575
>    A17        1.00387??????????   0.00000??????????   0.00000
> 1.00387
>    A18        0.01354??????????   0.00000??????????   0.00000
> 0.01354
>    A19        3.09954??????????   0.00000??????????   0.00000
> 3.09954
>     D1       -1.61048??????????   0.00000??????????   0.00000  -
> 1.61048
>     D2        1.46364??????????   0.00000??????????   0.00000
> 1.46364
>     D3        2.96215??????????   0.00000??????????   0.00000
> 2.96215
>     D4       -0.09711??????????   0.00000??????????   0.00000  -
> 0.09711
>     D5       -1.35135??????????   0.00000??????????   0.00000  -
> 1.35135
>     D6        1.77793??????????   0.00000??????????   0.00000
> 1.77793
>     D7       -3.00589??????????   0.00000??????????   0.00000  -
> 3.00589
>     D8        0.39497??????????   0.00000??????????   0.00000
> 0.39497
>     D9       -0.27861??????????   0.00000??????????   0.00000  -
> 0.27861
>    D10        3.10540??????????   0.00000??????????   0.00000
> 3.10540
>    D11       -0.01505??????????   0.00000??????????   0.00000  -
> 0.01505
>    D12       -2.90325??????????   0.00000??????????   0.00000  -
> 2.90325
>    D13       -2.97320??????????   0.00000??????????   0.00000  -
> 2.97320
>    D14        0.10092??????????   0.00000??????????   0.00000
> 0.10092
>    D15       -0.09359??????????   0.00000??????????   0.00000  -
> 0.09359
>    D16        2.90901??????????   0.00000??????????   0.00000
> 2.90901
>    D17        3.13514??????????   0.00000??????????   0.00000
> 3.13514
>    D18        0.09736??????????   0.00000??????????   0.00000
> 0.09736
>    D19        0.21353??????????   0.00000??????????   0.00000
> 0.21353
>    D20       -3.07616??????????   0.00000??????????   0.00000  -
> 3.07616
>    D21       -0.00980??????????   0.00000??????????   0.00000  -
> 0.00980
>    D22        0.02193??????????   0.00000??????????   0.00000
> 0.02193
>    D23        1.55440??????????   0.00000??????????   0.00000
> 1.55440
>    D24       -2.61785??????????   0.00000??????????   0.00000  -
> 2.61785
>    D25       -1.55304??????????   0.00000??????????   0.00000  -
> 1.55304
>          Item               Value     Threshold  Converged?
>  Maximum Force            0.000000     0.000450     YES
>  RMS     Force            ????????     0.000300     YES
>  Maximum Displacement     0.000000     0.001800     YES
>  RMS     Displacement     0.000000     0.001200     YES
>  Predicted change in Energy= 0.000000D+00
>  Optimization completed.
>     -- Stationary point found-----------------------------------------
> --------------------------------
> Martijn Zwijnenburg
> Lab. of Applied Organic Chemistry and Catalysis
> Delft University of Technology
> Julianalaan 136
> 2628 BL Delft
> The Netherlands
> Tel: 0031-(0)152782691
> Fax: 0031-(0)152784700
> e-mail: M.A.Zwijnenburg*at*tnw.tudelft.nl
> web page: http://come.to/tock
>
>
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