l103.optimizedparam
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l103.optimizedparam |
repeat |
* |
pattern |
\sOptimization\s*completed.* |
endPattern |
.*=.*$\s*\-+\s* |
endPattern2 |
.*$\s*GradGrad.*Grad\s* |
endPattern3 |
~ |
endOffset |
1 |
xml:base |
l103/l103.optimizedparam.xml |
Input
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0933 -DE/DX = 0.0 !
! R2 R(1,3) 1.0933 -DE/DX = 0.0 !
! R3 R(1,4) 1.0933 -DE/DX = 0.0 !
! R4 R(1,5) 1.0933 -DE/DX = 0.0 !
! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 !
! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 !
! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 !
! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 !
! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 !
! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Output text
1<comment class="example.output" id="l103.optimizedparam">
2<module cmlx:templateRef="l103.optimizedparam">
3 <list cmlx:templateRef="completed">
4 <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
5 <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
6 </list>
7 <list cmlx:templateRef="length">
8 <array dataType="xsd:string" size="4" dictRef="g:symbol">R1 R2 R3 R4</array>
9 <array dataType="xsd:integer" size="4" dictRef="g:atom1">1 1 1 1</array>
10 <array dataType="xsd:integer" size="4" dictRef="g:atom2">2 3 4 5</array>
11 <array dataType="xsd:double" size="4" dictRef="cc:distance">1.0933 1.0933 1.0933 1.0933</array>
12 <array delimiter="|" dataType="xsd:string" size="4" dictRef="g:deriv">|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|</array>
13 </list>
14 <list cmlx:templateRef="angle">
15 <array dataType="xsd:string" size="6" dictRef="g:symbol">A1 A2 A3 A4 A5 A6</array>
16 <array dataType="xsd:integer" size="6" dictRef="g:atom1">2 2 2 3 3 4</array>
17 <array dataType="xsd:integer" size="6" dictRef="g:atom2">1 1 1 1 1 1</array>
18 <array dataType="xsd:integer" size="6" dictRef="g:atom3">3 4 5 4 5 5</array>
19 <array dataType="xsd:double" size="6" dictRef="cc:angle">109.4712 109.4712 109.4712 109.4712 109.4712 109.4712</array>
20 <array delimiter="|" dataType="xsd:string" size="6" dictRef="g:deriv">|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|</array>
21 </list>
22</module>
23
24 </comment>
Template definition
1<record repeat="2" id="completed">{X,g:optimization}</record>
2<record repeat="6" />
3<templateList repeat="*"> <template id="length" pattern="\s*\!\s*R\d+\s*R.*" endPattern=".*" repeat="*" endOffset="0"> <record repeat="*" id="length">\s*\!\s*{A,g:symbol}\s*R\({I,g:atom1},{I,g:atom2}\)\s*{F,cc:distance}\s*{X,g:deriv}\s*\!\s*</record>
4 </template> <template id="angle" pattern="\s*\!\s*A\d+\s*A.*" endPattern=".*" repeat="*" endOffset="0"> <record repeat="*" id="angle">\s*\!\s*{A,g:symbol}\s*A\({I,g:atom1},{I,g:atom2},{I,g:atom3}\)\s*{F,cc:angle}\s*{X,g:deriv}\s*\!\s*</record>
5 </template> <template id="dihed" pattern="\s*\!\s*D\d+\s*D.*" endPattern=".*" repeat="*" endOffset="0"> <record repeat="*" id="dihed">\s*\!\s*{A,g:symbol}\s*D\({I,g:atom1},{I,g:atom2},{I,g:atom3},{I,g:atom4}\)\s*{F,cc:dihed}\s*{X,g:deriv}\s*\!\s*</record>
6 </template> <template id="lll" pattern="\s*\!\s*A\d+\s*L.*" endPattern=".*" repeat="*" endOffset="0"> <record repeat="*" id="lll">\s*\!\s*{A,g:symbol}\s*L\({I,g:atom1},{I,g:atom2},{I,g:atom3},{I,g:atom4},{I,g:atom5}\)\s*{F,g:lll}\s*{X,g:deriv}\s*\!\s*</record>
7 </template> <template id="line" pattern="\s*\-+\s*" endPattern=".*" repeat="*" endOffset="0"> <record />
8 </template>
9 </templateList>
10<transform process="pullupSingleton" xpath=".//cml:list[cml:list]" />
11<transform process="pullup" xpath=".//cml:module/cml:list" />
12<transform process="pullup" xpath=".//cml:module/cml:list[@templateRef]" />
13<transform process="delete" xpath=".//cml:module[not(cml:list)]" />
14<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:symbol']" />
15<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:atom1']" />
16<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:atom2']" />
17<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='cc:distance']" />
18<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
19<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:symbol']" />
20<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:atom1']" />
21<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:atom2']" />
22<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:atom3']" />
23<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='cc:angle']" />
24<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
25<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:symbol']" />
26<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom1']" />
27<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom2']" />
28<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom3']" />
29<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom4']" />
30<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='cc:dihed']" />
31<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
32<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:symbol']" />
33<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom1']" />
34<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom2']" />
35<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom3']" />
36<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom4']" />
37<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom5']" />
38<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='cc:lll']" />
39<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
40<transform process="delete" xpath=".//cml:list[count(*)=0]" />
41<transform process="delete" xpath=".//cml:list[count(*)=0]" />