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l50X ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl50X
namel50X
repeat*
pattern\s*SCF Done:.*
endPattern.*-V\/T=.*$\s*((?!KE).)*
endPattern2\s*S\*\*2.*$\s*((?!KE).)*
endOffset2
xml:basel50X.xml

Comment ​

 SCF Done:  E(RB-P86) =  -1.16969869509     A.U. after    9 cycles
            NFock=  9  Conv=0.11D-12     -V/T= 2.0180
 Calling FoFJK, ICntrl=      2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.

Comment ​

 SCF Done:  E(RB3LYP) =  -1.14605925547     a.u. after    1 cycles
            Convg  =    0.1258D-15                     1 Fock formations.
            S**2 =  0.0000                  -V/T =  1.9213

Output text ​

xml
<comment class="example.output" id="l50X">
 SCF Done:  E(RB3LYP) =  -1.16553541841     a.u. after    1 cycles
            Convg  =    0.4298D-16                     1 Fock formations.
            S**2 =  0.0000                  -V/T =  1.9678
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
  </comment>

Output text ​

xml
<comment class="example.output" id="l50X">
    <module cmlx:templateRef="l50X">
      <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
      <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1.16553541841</scalar>
      <scalar dataType="xsd:double" dictRef="g:ssquared">0.0000</scalar>
    </module>
  </comment>

Template definition ​

xml
<templateList>  <template id="l50X.scf" pattern="\s*SCF\s+Done.*" repeat="*" endPattern=".*">    <record id="scfdone">\s*SCF Done:\s+E\(.*\) =&#123;F,g:rbhflyp&#125;\s+[Aa]\.[Uu]\.\s+after&#123;I,cc:ncycle&#125;cycles\s*</record>  
    </template>  <template id="ssquared" pattern="\s*S\*\*2.*" endPattern=".*" endOffset="0">    <record id="ssquared">\s*S\*\*2\s+=&#123;F,g:ssquared&#125;.*</record>
    </template>  <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:ncycle']" repeat="3" />  <transform process="pullup" xpath=".//cml:scalar[@dictRef='g:rbhflyp']" repeat="3" />  <transform process="pullup" xpath=".//cml:scalar[@dictRef='g:ssquared']" repeat="2" />  <transform process="delete" xpath=".//cml:module" />  <transform process="addUnits" xpath=".//cml:scalar[@dictRef='g:rbhflyp']" value="nonsi:hartree" />
    

  </templateList>
<transform process="delete" xpath="parent::cml:module[@cmlx:templateRef='job'][exists(.//cml:module[@cmlx:templateRef='l103'])]/cml:module[@cmlx:templateRef='l50X' ][position() != last()]" />