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l9999.final ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl9999.final
nameFinal structure
repeat*
pattern\s*Final structure.*
endPattern\s*([^ABD][^\d].*)?
xml:basel9999/l9999.final.xml

Input ​

 Final structure in terms of initial Z-matrix:
 C
 C,1,B1
 C,1,B2,2,A1
 C,1,B3,2,A2,3,D1,0
 C,1,B4,2,A3,3,D2,0
 H,1,B14,2,A13,3,D12,0
      Variables:
 A10=144.25020869
 A11=116.31414116
 A12=96.15014513
 B1=1.39971945
 A9=98.08838206

Output text ​

xml
<comment class="example.output" id="l9999.final">
    <module cmlx:templateRef="l9999.final">
      <list cmlx:templateRef="atom1">
        <scalar dataType="xsd:string" dictRef="g:elementType">C</scalar>
      </list>
      <list cmlx:templateRef="atom2">
        <list>
          <scalar dataType="xsd:string" dictRef="g:elementType">C</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">1</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">B1</scalar>
        </list>
      </list>
      <list cmlx:templateRef="atom3">
        <list>
          <scalar dataType="xsd:string" dictRef="g:elementType">C</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">1</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">B2</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">2</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">A1</scalar>
        </list>
      </list>
      <list cmlx:templateRef="atom4">
        <list>
          <scalar dataType="xsd:string" dictRef="g:elementType">C</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">1</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">B3</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">2</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">A2</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">3</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">D1</scalar>
          <scalar dataType="xsd:integer" dictRef="g:xxx">0</scalar>
        </list>
        <list>
          <scalar dataType="xsd:string" dictRef="g:elementType">C</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">1</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">B4</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">2</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">A3</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">3</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">D2</scalar>
          <scalar dataType="xsd:integer" dictRef="g:xxx">0</scalar>
        </list>
        <list>
          <scalar dataType="xsd:string" dictRef="g:elementType">H</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">1</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">B14</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">2</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">A13</scalar>
          <scalar dataType="xsd:integer" dictRef="x:atomid">3</scalar>
          <scalar dataType="xsd:string" dictRef="x:varid">D12</scalar>
          <scalar dataType="xsd:integer" dictRef="g:xxx">0</scalar>
        </list>
      </list>
      <map id="variableMap">
        <link to="144.25020869" from="A10" />
        <link to="116.31414116" from="A11" />
        <link to="96.15014513" from="A12" />
        <link to="1.39971945" from="B1" />
        <link to="98.08838206" from="A9" />
      </map>
    </module>
  </comment>

Template definition ​

xml
<record id="final" />
<record id="atom1">&#123;A,g:elementType&#125;</record>
<record id="atom2" repeat="1">&#123;A,g:elementType&#125;,&#123;I,x:atomid&#125;,&#123;A,x:varid&#125;</record>
<record id="atom3" repeat="1">&#123;A,g:elementType&#125;,&#123;I,x:atomid&#125;,&#123;A,x:varid&#125;,&#123;I,x:atomid&#125;,&#123;A,x:varid&#125;</record>
<record id="atom4" repeat="*">&#123;A,g:elementType&#125;,&#123;I,x:atomid&#125;,&#123;A,x:varid&#125;,&#123;I,x:atomid&#125;,&#123;A,x:varid&#125;,&#123;I,x:atomid&#125;,&#123;A,x:varid&#125;,&#123;I,g:xxx&#125;</record>
<record id="variables">\s*Variables:\s*</record>
<record id="map" repeat="*">\s*&#123;A,g:name&#125;\s*=\s*&#123;F,g:value&#125;</record>
<transform process="addMap" xpath="." id="variableMap" from="./cml:list[@cmlx:templateRef='map']/cml:list/cml:scalar[@dictRef='g:name']" to="./cml:list[@cmlx:templateRef='map']/cml:list/cml:scalar[@dictRef='g:value']" />
<transform process="delete" xpath="./cml:list[@cmlx:templateRef='map']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />