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l405 ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl405
namel405
pattern\s*\(Enter.*\/l405.exe\).*
pattern2\s*Truncation\sLevel=.*
endPattern\s*Leave\sLink\s*405.*
endPattern2\s*Len28=.*
endOffset1
repeat*
xml:basel405.xml

Input ​

   (Enter /mnt/data/applications/G09/g09/l405.exe)
          Truncation Level=               99999
          a=  1          b=  0          c=  3
          a=N/2 - s   b=2s   c=n- (a+b)
          no. active orbitals (n)  4
          no. active ELECTRONS (N)=  2
                                                  IRREPS TO BE RETAINED = 1 2
                                                  GROUP IRREP. MULT. TABLE
                                                      1    2
                                                      2    1
                                                  IRREP. LABELS FOR ORBITALS
                                                   2 1 1 1
          BOTTOM WEIGHT=  2     TOP WEIGHT=  8
          Configuration         1 Symmetry 1 1000
          Configuration         2 Symmetry 2 ab00
          Configuration         3 Symmetry 1 0100
          Configuration         4 Symmetry 2 a0b0
          Configuration         5 Symmetry 1 0ab0
          Configuration         6 Symmetry 2 a00b
          Configuration         7 Symmetry 1 0010
          Configuration         8 Symmetry 1 0a0b
          Configuration         9 Symmetry 1 00ab
          Configuration        10 Symmetry 1 0001
          NO OF BASIS FUNCTIONS =        10 NO TO BE DELETED =    0
 CI Matrix Elements calculated here
          NO. OF CONFIGURATIONS IN REFERENCE SPACE =    1
                                   SECONDARY SPACE =   10
                                   TERTIARY SPACE =   10
          NO. OF ORBITALS =    4
          NO. OF ELECTRONS =    2
          NO. OF WEIGHTS =    7
          REFERENCE STATE CONFIGURATIONS ARE:     0
          NO. OF CORE ORBITALS =    0
          OPTION:  NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED
 Len28=        2263 LenMCI=         445.
 Leave Link  405 at Thu Mar  5 03:32:45 2015, MaxMem=   917504000 cpu:        18.8

Output text ​

xml
<comment class="example.output" id="l405">
    <module cmlx:templateRef="l405">
        <scalar dataType="xsd:integer" dictRef="g:orbitalnum">4</scalar>
        <scalar dataType="xsd:integer" dictRef="g:electronnum">2</scalar>
    </module>
  </comment>

Template definition ​

xml
<templateList>  <template pattern="\s*NO\.\sOF\sORBITALS.*" endPattern="\s*NO\.\sOF\sELECTRONS.*" endOffset="1">    <record>\s*NO\.\sOF\sORBITALS\s*=&#123;I,g:orbitalnum&#125;</record>    <record>\s*NO\.\sOF\sELECTRONS\s*=&#123;I,g:electronnum&#125;</record>    <transform process="pullup" xpath=".//cml:scalar" repeat="2" />                 
    </template>  
  </templateList>
<transform process="delete" xpath="./cml:module" />