l202.orient

Gaussian log

Table 217. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl202.orient
nameinput or standard orientation
repeat*
pattern\s*(Input|Standard)\s*orientation:\s*$\s*\-+\s*
endPattern\s*\d.*$\s*\-+\s*
endOffset2
xml:basel202/l202.orient.xml


Input. 

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000    0.000000
    2          1             0        0.000000    0.000000    1.093266
    3          1             0        1.030741    0.000000   -0.364422
    4          1             0       -0.515370   -0.892648   -0.364422
    5          1             0       -0.515371    0.892648   -0.364422
 ---------------------------------------------------------------------
  

Output text. 

<comment class="example.output" id="l202.orient">
    <module cmlx:templateRef="l202.orient">
      <molecule id="mol.l202.orient" cmlx:templateRef="atom">
        <atomArray>
          <atom id="a1" elementType="C" x3="0.0" y3="0.0" z3="0.0">
            <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
            <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
          </atom>
          <atom id="a2" elementType="H" x3="0.0" y3="0.0" z3="1.093266">
            <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
            <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
          </atom>
          <atom id="a3" elementType="H" x3="1.030741" y3="0.0" z3="-0.364422">
            <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
            <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
          </atom>
          <atom id="a4" elementType="H" x3="-0.51537" y3="-0.892648" z3="-0.364422">
            <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
            <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
          </atom>
          <atom id="a5" elementType="H" x3="-0.515371" y3="0.892648" z3="-0.364422">
            <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
            <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
          </atom>
        </atomArray>
        <formula formalCharge="0" concise="C 1 H 4">
          <atomArray elementType="C H" count="1.0 4.0" />
        </formula>
        <bondArray>
          <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
          <bond atomRefs2="a1 a3" id="a1_a3" order="S" />
          <bond atomRefs2="a1 a4" id="a1_a4" order="S" />
          <bond atomRefs2="a1 a5" id="a1_a5" order="S" />
        </bondArray>
        <property dictRef="cml:molmass">
          <scalar dataType="xsd:double" units="unit:dalton">16.04246</scalar>
        </property>
      </molecule>
    </module>
  </comment>