l716.thermochemistry.moi
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l716.thermochemistry.moi |
repeat |
* |
pattern |
\s*Principal axes and moments of inertia in atomic units:.* |
endPattern |
\s*Z\s*.* |
endOffset |
1 |
xml:base |
l716/thermochemistry/l716.thermochemistry.moi.xml |
Input
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 621.711322597.891062620.41387
X 0.99993 0.00000 -0.01211
Y 0.00000 1.00000 -0.00020
Z 0.01211 0.00020 0.99993
Output text
1<comment class="example.output" id="l716.thermochemistry.moi">
2 <module cmlx:templateRef="l716.thermochemistry.moi">
3 <array dataType="xsd:double" size="3" dictRef="cc:moi" cmlx:templateRef="eigen">621.71132 2597.89106 2620.41387</array>
4 <matrix rows="3" columns="3" dataType="xsd:double" dictRef="cc:moi.eigenvectors">0.99993 0.0 -0.01211 0.0 1.0 -2.0E-4 0.01211 2.0E-4 0.99993</matrix>
5 </module>
6 </comment>
Template definition
1<record repeat="2" />
2<templateList> <template id="noeigen" pattern="\s*(EIGENVALUES|Eigenvalues)\s\-\-\s+\*+.*" endPattern=".*" endOffset="0"> <record />
3 </template> <template id="eigen" pattern="\s*(EIGENVALUES|Eigenvalues)\s\-\-\s+[-\d]+.*" endPattern=".*" endOffset="0"> <record id="eigen">\s*(?:EIGENVALUES|Eigenvalues) \-\-\s{2}{3F10.5,cc:moi.eigenvalues}\s*</record>
4 </template>
5 </templateList>
6<record id="m" repeat="3">\s*[XYZ]{3F,cc:moimatrix}\s*</record>
7<transform process="createMatrix33" xpath="./cml:list[@cmlx:templateRef='m']" from=".//cml:array[@dictRef='cc:moimatrix']" dictRef="cc:moi.eigenvectors" />
8<transform process="pullup" xpath=".//cml:array[@dictRef='cc:moi.eigenvalues']" repeat="2" />
9<transform process="pullup" xpath=".//cml:matrix" />
10<transform process="delete" xpath=".//cml:list[count(*)=0]" />
11<transform process="delete" xpath=".//cml:list[count(*)=0]" />
12<transform process="delete" xpath=".//cml:module[count(*)=0]" />