Subject: RE: ? in G98 output

From: James Robinson <prsjjr:at:bath.ac.uk>
Date: Tue, 20 May 2003 18:27:32 +0100

I too had some QST2 jobs that took many days and seem to be going nowhere.. so I used HF/3-21g* in in a QST2 calc, did a freq calc and restarted with b3lyp and did opt=(ts,noeigentest,READFC,z-matrix) nosymm .. it worked. There is often more than one way to get an answer.. The results were then confirmed with IRC and optimisation. 

James

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request:at:ccl.net]On
Behalf Of James Robinson
Sent: 20 May 2003 17:13
To: Martijn Zwijnenburg; chemistry:at:ccl.net
Subject: CCL:? in G98 output

Ask yourself about symmetry. Have you broken symmetry in going from reactants to products? I did experience a similar response when I found that the TS I was searching for had symmetry, whereas the products and reactants didnt have any symmetry, both were C1 point groups. 

James

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request:at:ccl.net]On
Behalf Of Martijn Zwijnenburg
Sent: 20 May 2003 16:40
To: chemistry:at:ccl.net
Subject: CCL:? in G98 output

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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