l301

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l301

name

Generates basis set information

repeat

*

endOffset

1

pattern

\s*((General\sbasis|Basis|Standard basis)\sread\sfrom|Standard basis).*

endPattern

\s*(No\sdensity\sbasis|NAtoms|Nuclear\srepulsion|IRadAn|GePol|Two-electron\sintegral).*

xml:base

l301a.xml

Comment

Standard basis: 6-31G(d,p) (6D, 7F)
There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
There are     7 symmetry adapted cartesian basis functions of B2  symmetry.
There are    19 symmetry adapted basis functions of A1  symmetry.
There are     2 symmetry adapted basis functions of A2  symmetry.
There are     7 symmetry adapted basis functions of B1  symmetry.
There are     7 symmetry adapted basis functions of B2  symmetry.
35 basis functions,    63 primitive gaussians,    35 cartesian basis functions
7 alpha electrons        7 beta electrons
nuclear repulsion energy        24.2623328806 Hartrees.
NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
Integral buffers will be    131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.

Template definition

1<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" />
2  </templateList>
3<transform process="delete" xpath="//cml:module[@cmlx:templateRef='job'][exists(.//cml:module[@cmlx:templateRef='l103'])]//cml:module[@cmlx:templateRef='l301' ][position() != 1]" />