l716.thermochemistry.moi

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l716.thermochemistry.moi
repeat *
pattern \s*Principal axes and moments of inertia in atomic units:.*
endPattern \s*Zs*.*
endOffset 1
xml:base l716/thermochemi stry/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.

<comment class="example.output" id="l716.thermochemistry.moi">
    <module cmlx:templateRef="l716.thermochemistry.moi">
      <array dataType="xsd:double" size="3" dictRef="cc:moi" cmlx:templateRef="eigen">621.71132 2597.89106 2620.41387</array>
      <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>
    </module>
  </comment>

Template definition.

<record repeat="2" />
<templateList>  <template id="noeigen" pattern="\s*(EIGENVALUES|Eigenvalues)\s\-\-\s+\*+.*" endPattern=".*" endOffset="0">    <record />
    </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>
    </template>
  </templateList>
<record id="m" repeat="3">\s*[XYZ]{3F,cc:moimatrix}\s*</record>
<transform process="createMatrix33" xpath="./cml:list[@cmlx:templateRef='m']" from=".//cml:array[@dictRef='cc:moimatrix']" dictRef="cc:moi.eigenvectors" />
<transform process="pullup" xpath=".//cml:array[@dictRef='cc:moi.eigenvalues']" repeat="2" />
<transform process="pullup" xpath=".//cml:matrix" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />