l405
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l405 |
name |
l405 |
pattern |
\s*\(Enter.*\/l405.exe\).* |
pattern2 |
\s*Truncation\sLevel=.* |
endPattern |
\s*Leave\sLink\s*405.* |
endPattern2 |
\s*Len28=.* |
endOffset |
1 |
repeat |
* |
xml:base |
l405.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
1<comment class="example.output" id="l405">
2 <module cmlx:templateRef="l405">
3 <scalar dataType="xsd:integer" dictRef="g:orbitalnum">4</scalar>
4 <scalar dataType="xsd:integer" dictRef="g:electronnum">2</scalar>
5 </module>
6 </comment>
Template definition
1<templateList> <template pattern="\s*NO\.\sOF\sORBITALS.*" endPattern="\s*NO\.\sOF\sELECTRONS.*" endOffset="1"> <record>\s*NO\.\sOF\sORBITALS\s*={I,g:orbitalnum}</record> <record>\s*NO\.\sOF\sELECTRONS\s*={I,g:electronnum}</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
2 </template>
3 </templateList>
4<transform process="delete" xpath="./cml:module" />