l103.init ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l103.init |
| repeat | * |
| pattern | \s*\-+\s*$\s*\!\s*Initial Parameters\s*\!\s* |
| endPattern | \s*\!.*((estimate)|(calculate)).*\!\s*$\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 ​
xml
<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 ​
xml
<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]" />