-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathPALMER6C.SIF
157 lines (113 loc) · 3.05 KB
/
PALMER6C.SIF
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
***************************
* SET UP THE INITIAL DATA *
***************************
NAME PALMER6C
* Problem :
* *********
* A linear least squares problem
* arising from chemical kinetics.
* model: H-N=C=Se TZVP + MP2
* fitting Y to A0 + A2 X**2 + A4 X**4 + A6 X**6 + A8 X**8 +
* A10 X**10 + A12 X**12 + A14 X**14
* Source:
* M. Palmer, Edinburgh, private communication.
* SIF input: Nick Gould, 1992.
* classification SUR2-RN-8-0
* Number of data points
IE M 24
* Other data
IE 1 1
IE 12 12
* X (radians)
RE X12 0.000000
RE X13 1.570796
RE X14 1.396263
RE X15 1.221730
RE X16 1.047198
RE X17 0.872665
RE X18 0.785398
RE X19 0.732789
RE X20 0.698132
RE X21 0.610865
RE X22 0.523599
RE X23 0.349066
RE X24 0.174533
* Y( KJmol-1)
RE Y12 10.678659
RE Y13 75.414511
RE Y14 41.513459
RE Y15 20.104735
RE Y16 7.432436
RE Y17 1.298082
RE Y18 0.171300
RE Y19 0.000000
RE Y20 0.068203
RE Y21 0.774499
RE Y22 2.070002
RE Y23 5.574556
RE Y24 9.026378
VARIABLES
A0
A2
A4
A6
A8
A10
A12
A14
GROUPS
DO I 12 M
A* XSQR X(I) X(I)
A* XQUART XSQR XSQR
A* X**6 XSQR XQUART
A* X**8 XSQR X**6
A* X**10 XSQR X**8
A* X**12 XSQR X**10
A* X**14 XSQR X**12
XN O(I) A0 1.0
ZN O(I) A2 XSQR
ZN O(I) A4 XQUART
ZN O(I) A6 X**6
ZN O(I) A8 X**8
ZN O(I) A10 X**10
ZN O(I) A12 X**12
ZN O(I) A14 X**14
ND
CONSTANTS
DO I 12 M
Z PALMER6C O(I) Y(I)
ND
BOUNDS
FR PALMER6C A0
FR PALMER6C A2
FR PALMER6C A4
FR PALMER6C A6
FR PALMER6C A8
FR PALMER6C A10
FR PALMER6C A12
FR PALMER6C A14
START POINT
XV PALMER6C 'DEFAULT' 1.0
GROUP TYPE
GV L2 GVAR
GROUP USES
DO I 12 M
XT O(I) L2
ND
OBJECT BOUND
* Least square problems are bounded below by zero
LO PALMER6C 0.0
* Solution
*LO SOLTN 5.0310687D-02
ENDATA
*********************
* SET UP THE GROUPS *
* ROUTINE *
*********************
GROUPS PALMER6C
INDIVIDUALS
T L2
F GVAR * GVAR
G GVAR + GVAR
H 2.0
ENDATA