l101

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l101

name

Reads title and molecule specification

repeat

*

endOffset

1

pattern

\s*\(Enter.*l101\..*

pattern2

\s*-+$.+$\s*-+$\s*(Symbolic\sZ-matrix|Charge|Structure\sfrom\sthe\scheckpoint).*

endPattern

\s*Leave\sLink\s+101\s.*

endPattern2

.*$\s*(Grad){1,}

endPattern3

.*$\s+.*orientation:.*

xml:base

l101.xml

Input

 (Enter /opt/G09/g09/l101.exe)
 ----
 user-defined title
 ----
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C
 H                    1    B1
 H                    1    B2       2    A1
 H                    1    B3       2    A2       3    D1       0
 H                    1    B4       2    A3       3    D2       0
       Variables:
  B1                    1.113
  B2                    1.113
  B3                    1.113
  B4                    1.113
  A1                  109.47124
  A2                  109.47119
  D1                  120.
  A3                  109.47123
  D2                 -120.

     3 tetrahedral angles replaced.
...
 Leave Link  101 at Fri Sep 13 17:06:48 2013, MaxMem=  419430400 cpu:       0.5

Warning

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

Template definition

1<templateList>  <xi:include href="l101/l101.title.xml" />  <xi:include href="l101/l101.qmmm.xml" />  <xi:include href="l101/l101.zmatvariables.xml" />  <xi:include href="l101/l101.zmat.xml" />  <xi:include href="l101/l101.zmatfragment.xml" />  <xi:include href="l101/l101.zmatcommas.xml" />  <xi:include href="l101/l101.zmat2.xml" />  <xi:include href="l101/l101.redundantcoords.xml" />  <xi:include href="l101/l101.isotope.xml" />  <xi:include href="l101/l101.isotope2.xml" />  <xi:include href="l101/l101.modredundant.xml" />
2
3  </templateList>
4<record repeat="*" id="rest">{X,x:l101}</record>