Biomedical Engineering Reference
In-Depth Information
HCN TS
01
This - -
Link
s- - continues our HCN isomerization reaction discussed above. By default,
Gaussian 03 IRC calculations step six points in mass-weighted increments in the 'forward'
direction and six in the 'reverse'. Force constants have to be provided (or recalculated),
hence the
rcfc
option.
.....
Optimization completed.
- - Optimized point # 12 Found.
-----------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------- -------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------
!
X1
0.0
-DE/DX = 0.0
!
!
Y1
-0.2539
-DE/DX = -0.0158
!
!
Z1
-0.603
-DE/DX = -0.007
!
!
X2
0.0
-DE/DX = 0.0
!
!
Y2
0.9864
-DE/DX = 0.0035
!
!
Z2
-0.1426
-DE/DX = 0.0149
!
!
X3
0.0
-DE/DX = 0.0
!
!
Y3
0.0715
-DE/DX = 0.0124
!
!
Z3
0.5549
-DE/DX = -0.0079
!
------------------------------------------
RADIUS OF CURVATURE = 1.09348
NET REACTION COORDINATE UP TO THIS POINT = 0.58614
# OF POINTS ALONG THE PATH = 12
# OF STEPS = 2
-----------------------------------
Summary of reaction path following:
(Int. Coord: Angstroms, and Degrees)
-----------------------------------
ENERGY
RX.COORD
X1
Y1
Z1
1
-
93.14253
-
0.56420 0.00000
-
0.24523
-
0.60183
2
-93.14067 -0.46423 0.00000 -0.24115
-0.59957
3
-93.13882 -0.36429 0.00000 -0.23715
-0.59692
4
-93.13706 -0.26487 0.00000 -0.23350
-0.59337
5
-93.13522 -0.16762 0.00000 -0.23137
-0.58878
6
-93.13232 -0.06849 0.00000 -0.23122
-0.58392
7
-
93.13097 0.00000
0.00000
-
0.23507
-
0.58223
8
-93.13388 0.08959
0.00000 -0.23876
-0.58527
9
-93.13711 0.18889
0.00000 -0.23961
-0.59000
10 -93.13936 0.28717
0.00000 -0.24193
-0.59446
11 -93.14130 0.38640
0.00000 -0.24558
-0.59813
