l502.footer

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Gaussian log
id	l502.footer
repeat	*
pattern	.*s*SCF Done:s+E(.*).*
endPattern	.*KE=.*
endOffset	1
xml:base	l502/l502.footer.xml

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>
<record id="vovert">\s*Convg\s+={E,g:convg}\s+\-V/T ={F,cc:vovert}\s*</record>
<templateList>  <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="addUnits" xpath=".//cml:scalar[@dictRef='g:rbhflyp']" value="nonsi:hartree" />