l50X

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l50X

name

l50X

repeat

*

pattern

\s*SCF Done:.*

endPattern

.*-V\/T=.*$\s*((?!KE).)*

endPattern2

\s*S\*\*2.*$\s*((?!KE).)*

endOffset

2

xml:base

l50X.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

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

Output text

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

Template definition

1<templateList>  <template id="l50X.scf" pattern="\s*SCF\s+Done.*" repeat="*" endPattern=".*">    <record id="scfdone">\s*SCF Done:\s+E\(.*\) ={F,g:rbhflyp}\s+[Aa]\.[Uu]\.\s+after{I,cc:ncycle}cycles\s*</record>
2    </template>  <template id="ssquared" pattern="\s*S\*\*2.*" endPattern=".*" endOffset="0">    <record id="ssquared">\s*S\*\*2\s+={F,g:ssquared}.*</record>
3    </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" />
4
5
6  </templateList>
7<transform process="delete" xpath="parent::cml:module[@cmlx:templateRef='job'][exists(.//cml:module[@cmlx:templateRef='l103'])]/cml:module[@cmlx:templateRef='l50X' ][position() != last()]" />