l103.init

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l103.init
repeat *
pattern \s*-+s*$s*!s*Initial Parameterss*!s*
endPattern \s*!.*((estimat e)|(calculate)).*!s*$s*-+s*
endOffset 1
xml:base l103/l103.init.xml

Comment.

                          ----------------------------
                          !    Initial Parameters    !
                          ! (Angstroms and Degrees)  !
--------------------------                            --------------------------
! Name  Definition              Value          Derivative Info.                !
--------------------------------------------------------------------------------
! R1    R(1,2)                  1.0933         calculate D2E/DX2 analytically  !
! R2    R(1,3)                  1.0933         calculate D2E/DX2 analytically  !
! R3    R(1,4)                  1.0933         calculate D2E/DX2 analytically  !
! R4    R(1,5)                  1.0933         calculate D2E/DX2 analytically  !
! A1    A(2,1,3)              109.4712         calculate D2E/DX2 analytically  !
! A2    A(2,1,4)              109.4712         calculate D2E/DX2 analytically  !
! A3    A(2,1,5)              109.4712         calculate D2E/DX2 analytically  !
! A4    A(3,1,4)              109.4712         calculate D2E/DX2 analytically  !
! A5    A(3,1,5)              109.4712         calculate D2E/DX2 analytically  !
! A6    A(4,1,5)              109.4712         calculate D2E/DX2 analytically  !
! D1    D(3,1,2,4)              1.0915         calculate D2E/DX2 analytically  !
! D2    D(3,1,2,17)           170.5366         calculate D2E/DX2 analytically  !
! D3    D(16,1,2,4)          -169.5098         calculate D2E/DX2 analytically  !
! D4    D(16,1,2,17)           -0.0647         calculate D2E/DX2 analytically  !
! D5    D(2,1,3,6)             72.0128         calculate D2E/DX2 analytically  !
! D6    D(2,1,3,7)            -16.2141         calculate D2E/DX2 analytically  !
--------------------------------------------------------------------------------

Input.

                          ----------------------------
                          !    Initial Parameters    !
                          ! (Angstroms and Degrees)  !
--------------------------                            --------------------------
! Name  Definition              Value          Derivative Info.                !
--------------------------------------------------------------------------------
! R1    R(1,2)                  1.113          estimate D2E/DX2                !
! R2    R(1,3)                  1.113          estimate D2E/DX2                !
! R3    R(1,4)                  1.113          estimate D2E/DX2                !
! R4    R(1,5)                  1.113          estimate D2E/DX2                !
! A1    A(2,1,3)              109.4712         estimate D2E/DX2                !
! A2    A(2,1,4)              109.4712         estimate D2E/DX2                !
! A3    A(2,1,5)              109.4712         estimate D2E/DX2                !
! A4    A(3,1,4)              109.4712         estimate D2E/DX2                !
! A5    A(3,1,5)              109.4712         estimate D2E/DX2                !
! A6    A(4,1,5)              109.4712         estimate D2E/DX2                !
! A4    L(3,1,4,2,-2)         180.0            estimate D2E/DX2                !
--------------------------------------------------------------------------------

Output text.

<comment class="example.output" id="l103.init">
<module cmlx:templateRef="l103.init">
  <list cmlx:templateRef="length">
    <array dataType="xsd:string" size="4" dictRef="g:symbol">R1 R2 R3 R4</array>
    <array dataType="xsd:integer" size="4" dictRef="g:atom1">1 1 1 1</array>
    <array dataType="xsd:integer" size="4" dictRef="g:atom2">2 3 4 5</array>
    <array dataType="xsd:double" size="4" dictRef="cc:distance">1.113 1.113 1.113 1.113</array>
    <array delimiter="|" dataType="xsd:string" size="4" dictRef="g:deriv">|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|</array>
  </list>
  <list cmlx:templateRef="angle">
    <array dataType="xsd:string" size="6" dictRef="g:symbol">A1 A2 A3 A4 A5 A6</array>
    <array dataType="xsd:integer" size="6" dictRef="g:atom1">2 2 2 3 3 4</array>
    <array dataType="xsd:integer" size="6" dictRef="g:atom2">1 1 1 1 1 1</array>
    <array dataType="xsd:integer" size="6" dictRef="g:atom3">3 4 5 4 5 5</array>
    <array dataType="xsd:double" size="6" dictRef="cc:angle">109.4712 109.4712 109.4712 109.4712 109.4712 109.4712</array>
    <array delimiter="|" dataType="xsd:string" size="6" dictRef="g:deriv">|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|</array>
  </list>
  <list cmlx:templateRef="lll">
    <scalar dataType="xsd:string" dictRef="g:symbol">A4</scalar>
    <scalar dataType="xsd:integer" dictRef="g:atom1">3</scalar>
    <scalar dataType="xsd:integer" dictRef="g:atom2">1</scalar>
    <scalar dataType="xsd:integer" dictRef="g:atom3">4</scalar>
    <scalar dataType="xsd:integer" dictRef="g:atom4">2</scalar>
    <scalar dataType="xsd:integer" dictRef="g:atom5">-2</scalar>
    <scalar dataType="xsd:double" dictRef="g:lll">180.0</scalar>
    <array delimiter="|" dataType="xsd:string" size="2" dictRef="g:deriv">|estimate|D2E/DX2|</array>
  </list>
</module>
  </comment>

Template definition.

<record repeat="6" />
<templateList repeat="*">  <template id="length" pattern="\s*\!\s*R\d+\s*R.*" endPattern=".*" endPattern2="~" repeat="*" endOffset="0">    <record repeat="*" id="length">\s*\!\s*{A,g:symbol}\s*R\({I,g:atom1},{I,g:atom2}\)\s*{F,cc:distance}\s*{X,g:deriv}\s*\!\s*</record>
    </template>  <template id="angle" pattern="\s*\!\s*A\d+\s*A.*" endPattern=".*" endPattern2="~" repeat="*" endOffset="0">    <record repeat="*" id="angle">\s*\!\s*{A,g:symbol}\s+A\({I,g:atom1},{I,g:atom2},{I,g:atom3}\)\s*{F,cc:angle}\s*{X,g:deriv}\s*\!\s*</record>
    </template>  <template id="dihed" pattern="\s*\!\s*D\d+\s*D.*" endPattern=".*" endPattern2="~" repeat="*" endOffset="0">    <record repeat="*" id="dihed">\s*\!\s*{A,g:symbol}\s*D\({I,g:atom1},{I,g:atom2},{I,g:atom3},{I,g:atom4}\)\s*{F,cc:dihed}\s*{X,g:deriv}\s*\!\s*</record>
    </template>  <template id="lll" pattern="\s*\!\s*A\d+\s*L.*" endPattern=".*" endPattern2="~" repeat="*" endOffset="0">    <record repeat="*" id="lll">\s*\!\s*{A,g:symbol}\s*L\({I,g:atom1},{I,g:atom2},{I,g:atom3},{I,g:atom4},{I,g:atom5}\)\s*{F,g:lll}\s*{X,g:deriv}\s*\!\s*</record>
    </template>  <template id="line" pattern="\s*\-+\s*" endPattern=".*" repeat="*" endOffset="0">    <record />
    </template>
  </templateList>
<transform process="pullupSingleton" xpath=".//cml:list[cml:list]" />
<transform process="pullup" xpath=".//cml:module/cml:list" />
<transform process="pullup" xpath=".//cml:module/cml:list[@templateRef]" />
<transform process="delete" xpath=".//cml:module[not(cml:list)]" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:symbol']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:atom1']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:atom2']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='cc:distance']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:symbol']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:atom1']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:atom2']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:atom3']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='cc:angle']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:symbol']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom1']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom2']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom3']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom4']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='cc:dihed']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:symbol']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom1']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom2']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom3']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom4']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom5']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='cc:lll']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />