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l502.footer-d3e20287.rst

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l502.footer

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source Gaussian log
id l502.footer
repeat *
pattern .\sSCF Done:\s+E\(.*\).*
endPattern .$.KE=.*
endPattern2 ~
endOffset 2
xml:base l502/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

<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

<record id="scfdone">\s*SCF Done:\s+E\(.*\) ={F,g:rbhflyp}\s+A\.U\.\s+after{I,cc:ncycle}cycles\s*</record>
<templateList>  <template id="vovert" pattern="\s*Convg\s*=.*" endPattern=".*" endOffset="0">    <record id="vovert" repeat="*">\s*Convg\s*={E,g:convg}\s+\-V\/T\s*={F,cc:vovert}</record>      
    </template>  <template id="ssquared" pattern="\s*S\*\*2.*" endPattern=".*" endOffset="0">    <record id="ssquared">\s*S\*\*2\s+={F,g:ssquared}\s*</record>
    </template>  <template id="ssquared" pattern="\s+.*Sx.*Sy.*Sz.*" endPattern=".*" endOffset="0">    <record id="ssquared">\s+.*Sx.*Sy.*Sz.*S\*\*2.*\={F,g:ssquared}\s+S\=.*</record>    <record repeat="1" />
    </template>  <template id="scfdone" pattern="\s*KE=.*" endPattern=".*" endPattern2="~">    <record id="scfdone">\s*KE={E,cc:kinener}\sPE={E,cc:potener}\sEE={E,cc:eener}\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" />