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loprop ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceMOLCAS log
idloprop
nameLoProp population analysis
pattern\s*LoProp\spopulation\sAnalysis\sfor\sroot\snumber.*
pattern2\s*LoProp\sCharges\sper\scenter.*
endPattern\s*Total.*$\s*$\s{0,10}\S+.*
endPattern2\s*\-\-\s*
endOffset1
repeat*
xml:basemodules/loprop.xml

Input ​

      LoProp population Analysis for root number: 1
      -----------------------------------------------


      LoProp Charges per center                                                                                               


                   N1       N2       O1       O2       C1       C2       C3       C4       H1       H2  
      Nuclear      7.0000   7.0000   8.0000   8.0000   6.0000   6.0000   6.0000   6.0000   1.0000   1.0000
      Electronic  -6.7339  -6.7346  -8.5323  -8.5324  -5.8535  -6.1062  -5.8540  -6.1068  -0.8480  -0.8520

      Total        0.2661   0.2654  -0.5323  -0.5324   0.1465  -0.1062   0.1460  -0.1068   0.1520   0.1480


                   H3       H4  
      Nuclear      1.0000   1.0000
      Electronic  -0.8479  -0.8523

      Total        0.1521   0.1477

      Natural Bond Order Analysis for root number: 1

Input ​

Current template has input comments defined but it's output is missing, please notify software developers.

Template definition ​

xml
<template pattern="\s*LoProp\spopulation\sAnalysis\sfor\sroot\snumber.*" endPattern=".*">  <record>\s*LoProp\spopulation\sAnalysis\sfor\sroot\snumber:&#123;I,m:rootnumber&#125;</record>
    </template>
<template pattern="\s*&#123;15,&#125;\S+.*$\s*Nuclear.*" endPattern="\s*Total.*" endOffset="1" repeat="*">  <record>&#123;1_15A,m:label&#125;</record>  <record>\s*Nuclear&#123;1_15F,m:lopropnuclear&#125;</record>  <record>\s*Electronic&#123;1_15F,m:lopropelec&#125;</record>  <record>\s*Total&#123;1_15F,m:loproptotal&#125;</record>        
    </template>
<transform process="pullup" xpath=".//cml:scalar[@dictRef='m:rootnumber']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:label']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:lopropnuclear']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:lopropelec']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:loproptotal']" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:array" repeat="2" />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module" />