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l301 ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl301
nameGenerates basis set information
repeat*
endOffset1
pattern\s*\(Enter.*l301\..*
endPattern\s*Leave\sLink\s+301\s.*
xml:basel301.xml

Comment ​

 (Enter /opt/G09/g09/l301.exe)
 Basis read from rwf:  (5D, 7F)
 Pseudo-potential data read from rwf file.
 There are   750 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   750 basis functions,  1534 primitive gaussians,   782 cartesian basis functions
   198 alpha electrons      198 beta electrons
       nuclear repulsion energy      7769.0840580950 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=   73 NActive=   73 NUniq=   73 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=T
 No density basis found on file   724.

...
Leave Link  301 at Tue Dec 20 22:17:53 2011, MaxMem= 2516582400 cpu:       1.0

Template definition ​

xml
<templateList>  <xi:include href="l301/l301.basis.xml" />  <xi:include href="l301/l301.basis2.xml" />  <xi:include href="l301/l301.dispersion.xml" />  <xi:include href="l301/l301.pcm.nonstandard.xml" />  <xi:include href="l301/l301.pcm.standard.xml" /> 
  </templateList>
<transform process="delete" xpath="//cml:module[@cmlx:templateRef='job'][exists(.//cml:module[@cmlx:templateRef='l103'])]//cml:module[@cmlx:templateRef='l301' ][position() != 1]" />