l103.optimizedparam

Table 205. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl103.optimizedparam
repeat*
pattern\sOptimization\s*completed.*
endPattern.*=.*$\s*\-+\s*
endPattern2.*$\s*GradGrad.*Grad\s*
endPattern3~
endOffset1
xml:basel103/l103.optimizedparam.xml


Input. 

 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0933         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0933         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0933         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0933         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              109.4712         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              109.4712         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              109.4712         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              109.4712         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              109.4712         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              109.4712         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
  

Output text. 

<comment class="example.output" id="l103.optimizedparam">
<module cmlx:templateRef="l103.optimizedparam">
  <list cmlx:templateRef="completed">
    <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
    <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
  </list>
  <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">1.0933 1.0933 1.0933 1.0933</array>
    <array delimiter="|" dataType="xsd:string" size="4" dictRef="g:deriv">|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|</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">|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|</array>
  </list>
</module>

  </comment>