Biomedical Engineering Reference
In-Depth Information
a guess at the transition state (hydrogen above carbon). Here is a fragment of the
output:
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.47182 0.60987 0.00000 -0.07462
2 R2 -0.13266 -0.01687 0.00000 0.16000
3 R3 -0.61297 -0.48257 -0.00003 0.36068
4 A1 0.43494 0.44104 0.00000 1000.00000
5 A2 0.00000 0.00000 0.00000 1000.00000
6 A3 -0.44146 -0.44765 0.00000 1000.00000
7 A4 0.00000 0.00000 0.00000 1000.00000
RFO step: Lambda0=4.157509059D-11 Lambda=0.00000000D+00.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable
Old X -DE/DX
Delta X
Delta X
Delta X
New X
(Linear) (Quad)
(Total)
R1
2.47517 -0.00002 0.00000 -0.00003 -0.00003 2.47514
R2
2.21560 -0.00001 0.00000 -0.00004 -0.00004 2.21556
R3
2.61751 -0.00002 0.00000 -0.00006 -0.00006 2.61745
A1
5.10378 0.00000
0.00000
0.00001
0.00001 5.10379
A2
3.14159 0.00000
0.00000
0.00000
0.00000 3.14159
A3
5.21958 0.00000
0.00000 -0.00001 -0.00001 5.21957
A4
3.14159 0.00000
0.00000
0.00000
0.00000 3.14159
Item
Value
Threshold Converged?
Maximum Force
0.000017
0.000450
YES
RMS Force
0.000010
0.000300
YES
Maximum Displacement 0.000030
0.001800
YES
RMS Displacement
0.000017
0.001200
YES
Predicted change in Energy=-9.906105D--10
Optimization completed.
-- Stationary point found.
-----------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------- -------------
! Name Definition TS Reactant Product Derivative Info.
------------------------------------------
! R1 R(1,2) 1.3098 1.0673 2.1753 -DE/DX = 0.0
! R2 R(1,3) 1.1724 1.166 1.1754 -DE/DX = 0.0
! R3 R(2,3) 1.3851 2.2334 0.9999 -DE/DX = 0.0
! A1 L(2,1,3,-1,-1) 292.425 180.0 180.0 -DE/DX = 0.0
! A2 L(2,1,3,-2,-2) 180.0 180.0 180.0 -DE/DX = 0.0
! A3 L(1,3,2,-1,-1) 299.0599 180.0 180.0 -DE/DX = 0.0
! A4 L(1,3,2,-2,-2) 180.0 180.0 180.0 -DE/DX = 0.0
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