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l502.footer ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl502.footer
repeat*
pattern.*\s*SCF Done:\s+E\(.*\).*
endPattern.*$.*KE=.*
endPattern2~
endOffset2
xml:basel502/l502.footer.xml

Comment ​

    SCF Done:  E(RB-P86) =  -1.14831971349     A.U. after    9 cycles
    NFock=  9  Conv=0.80D-13     -V/T= 1.8985

Input ​

 SCF Done:  E(RB+HF-LYP) =  -417.223184664     A.U. after   19 cycles
             Convg  =    0.2681D-10             -V/T =  2.0055
             S**2   =   0.0000
 KE= 4.149247745565D+02 PE=-1.756836163664D+03 EE= 5.341925757536D+02

Output text ​

xml
<comment class="example.output" id="l502.footer">
    <module cmlx:templateRef="l502.footer">
      <list cmlx:templateRef="scfdone">
        <list>
          <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-417.223184664</scalar>
          <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
        </list>
      </list>
      <list cmlx:templateRef="vovert">
        <list>
          <scalar dataType="xsd:double" dictRef="g:convg">2.681E-11</scalar>
          <scalar dataType="xsd:double" dictRef="cc:vovert">2.0055</scalar>
        </list>
      </list>
      <list cmlx:templateRef="ssquared">
        <scalar dataType="xsd:double" dictRef="g:ssquared">0.0</scalar>
      </list>
      <list cmlx:templateRef="scfdone">
        <list>
          <scalar dataType="xsd:double" dictRef="cc:kinener">414.9247745565</scalar>
          <scalar dataType="xsd:double" dictRef="cc:potener">-1756.836163664</scalar>
          <scalar dataType="xsd:double" dictRef="cc:eener">534.1925757536</scalar>
        </list>
      </list>
    </module>
  </comment>

Template definition ​

xml
<record id="scfdone">\s*SCF Done:\s+E\(.*\) =&#123;F,g:rbhflyp&#125;\s+A\.U\.\s+after&#123;I,cc:ncycle&#125;cycles\s*</record>
<templateList>  <template id="vovert" pattern="\s*Convg\s*=.*" endPattern=".*" endOffset="0">    <record id="vovert" repeat="*">\s*Convg\s*=&#123;E,g:convg&#125;\s+\-V\/T\s*=&#123;F,cc:vovert&#125;</record>      
    </template>  <template id="ssquared" pattern="\s*S\*\*2.*" endPattern=".*" endOffset="0">    <record id="ssquared">\s*S\*\*2\s+=&#123;F,g:ssquared&#125;\s*</record>
    </template>  <template id="ssquared" pattern="\s+.*Sx.*Sy.*Sz.*" endPattern=".*" endOffset="0">    <record id="ssquared">\s+.*Sx.*Sy.*Sz.*S\*\*2.*\=&#123;F,g:ssquared&#125;\s+S\=.*</record>    <record repeat="1" />
    </template>  <template id="scfdone" pattern="\s*KE=.*" endPattern=".*" endPattern2="~">    <record id="scfdone">\s*KE=&#123;E,cc:kinener&#125;\sPE=&#123;E,cc:potener&#125;\sEE=&#123;E,cc:eener&#125;\s*</record>        
    </template>
  </templateList>
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='vovert']" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='g:rbhflyp']" value="nonsi:hartree" />