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                  <bond atomRefs2="a60 a175" order="S"/>
                  <bond atomRefs2="a60 a173" order="S"/>
                  <bond atomRefs2="a60 a176" order="S"/>
                  <bond atomRefs2="a61 a215" order="S"/>
                  <bond atomRefs2="a61 a200" order="S"/>
                  <bond atomRefs2="a61 a165" order="S"/>
                  <bond atomRefs2="a62 a180" order="S"/>
                  <bond atomRefs2="a62 a215" order="S"/>
                  <bond atomRefs2="a62 a214" order="S"/>
                  <bond atomRefs2="a63 a214" order="S"/>
                  <bond atomRefs2="a63 a216" order="S"/>
                  <bond atomRefs2="a63 a179" order="S"/>
                  <bond atomRefs2="a64 a162" order="S"/>
                  <bond atomRefs2="a64 a165" order="S"/>
                  <bond atomRefs2="a64 a180" order="S"/>
                  <bond atomRefs2="a65 a180" order="S"/>
                  <bond atomRefs2="a65 a179" order="S"/>
                  <bond atomRefs2="a65 a177" order="S"/>
                  <bond atomRefs2="a66 a162" order="S"/>
                  <bond atomRefs2="a66 a177" order="S"/>
                  <bond atomRefs2="a66 a168" order="S"/>
                  <bond atomRefs2="a67 a192" order="S"/>
                  <bond atomRefs2="a67 a186" order="S"/>
                  <bond atomRefs2="a67 a185" order="S"/>
                  <bond atomRefs2="a68 a189" order="S"/>
                  <bond atomRefs2="a68 a187" order="S"/>
                  <bond atomRefs2="a68 a186" order="S"/>
                  <bond atomRefs2="a69 a171" order="S"/>
                  <bond atomRefs2="a69 a172" order="S"/>
                  <bond atomRefs2="a69 a185" order="S"/>
                  <bond atomRefs2="a70 a190" order="S"/>
                  <bond atomRefs2="a70 a188" order="S"/>
                  <bond atomRefs2="a70 a189" order="S"/>
                  <bond atomRefs2="a71 a185" order="S"/>
                  <bond atomRefs2="a72 a189" order="S"/>
                  <bond atomRefs2="a72 a191" order="S"/>
                  <bond atomRefs2="a72 a192" order="S"/>
                  <bond atomRefs2="a73 a167" order="S"/>
                  <bond atomRefs2="a74 a196" order="S"/>
                  <bond atomRefs2="a74 a167" order="S"/>
                  <bond atomRefs2="a74 a166" order="S"/>
                  <bond atomRefs2="a75 a195" order="S"/>
                  <bond atomRefs2="a75 a166" order="S"/>
                  <bond atomRefs2="a75 a168" order="S"/>
                  <bond atomRefs2="a76 a196" order="S"/>
                  <bond atomRefs2="a77 a195" order="S"/>
                  <bond atomRefs2="a77 a196" order="S"/>
                  <bond atomRefs2="a77 a193" order="S"/>
                  <bond atomRefs2="a78 a193" order="S"/>
                  <bond atomRefs2="a79 a208" order="S"/>
                  <bond atomRefs2="a79 a202" order="S"/>
                  <bond atomRefs2="a79 a201" order="S"/>
                  <bond atomRefs2="a80 a203" order="S"/>
                  <bond atomRefs2="a80 a205" order="S"/>
                  <bond atomRefs2="a80 a202" order="S"/>
                  <bond atomRefs2="a81 a219" order="S"/>
                  <bond atomRefs2="a81 a220" order="S"/>
                  <bond atomRefs2="a82 a204" order="S"/>
                  <bond atomRefs2="a82 a205" order="S"/>
                  <bond atomRefs2="a82 a206" order="S"/>
                  <bond atomRefs2="a83 a175" order="S"/>
                  <bond atomRefs2="a83 a174" order="S"/>
                  <bond atomRefs2="a83 a201" order="S"/>
                  <bond atomRefs2="a84 a207" order="S"/>
                  <bond atomRefs2="a84 a205" order="S"/>
                  <bond atomRefs2="a84 a208" order="S"/>
                  <bond atomRefs2="a85 a168" order="S"/>
                  <bond atomRefs2="a85 a197" order="S"/>
                  <bond atomRefs2="a85 a183" order="S"/>
                  <bond atomRefs2="a86 a183" order="S"/>
                  <bond atomRefs2="a86 a182" order="S"/>
                  <bond atomRefs2="a86 a212" order="S"/>
                  <bond atomRefs2="a87 a211" order="S"/>
                  <bond atomRefs2="a87 a182" order="S"/>
                  <bond atomRefs2="a87 a184" order="S"/>
                  <bond atomRefs2="a88 a194" order="S"/>
                  <bond atomRefs2="a88 a197" order="S"/>
                  <bond atomRefs2="a88 a212" order="S"/>
                  <bond atomRefs2="a89 a212" order="S"/>
                  <bond atomRefs2="a89 a209" order="S"/>
                  <bond atomRefs2="a89 a211" order="S"/>
                  <bond atomRefs2="a90 a209" order="S"/>
                  <bond atomRefs2="a90 a194" order="S"/>
                  <bond atomRefs2="a91 a224" order="S"/>
                  <bond atomRefs2="a91 a217" order="S"/>
                  <bond atomRefs2="a91 a218" order="S"/>
                  <bond atomRefs2="a92 a219" order="S"/>
                  <bond atomRefs2="a92 a218" order="S"/>
                  <bond atomRefs2="a92 a221" order="S"/>
                  <bond atomRefs2="a93 a203" order="S"/>
                  <bond atomRefs2="a93 a217" order="S"/>
                  <bond atomRefs2="a93 a204" order="S"/>
                  <bond atomRefs2="a94 a222" order="S"/>
                  <bond atomRefs2="a94 a221" order="S"/>
                  <bond atomRefs2="a94 a220" order="S"/>
                  <bond atomRefs2="a95 a191" order="S"/>
                  <bond atomRefs2="a95 a190" order="S"/>
                  <bond atomRefs2="a95 a217" order="S"/>
                  <bond atomRefs2="a96 a224" order="S"/>
                  <bond atomRefs2="a96 a221" order="S"/>
                  <bond atomRefs2="a96 a223" order="S"/>
               </bondArray>
               <formula concise="C96N128">
                  <atomArray count="96 128" elementType="C N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2945.8847999999903</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1024.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">96 128</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                  <bond atomRefs2="a84 a208" order="S"/>
                  <bond atomRefs2="a85 a168" order="S"/>
                  <bond atomRefs2="a85 a197" order="S"/>
                  <bond atomRefs2="a85 a183" order="S"/>
                  <bond atomRefs2="a86 a183" order="S"/>
                  <bond atomRefs2="a86 a182" order="S"/>
                  <bond atomRefs2="a86 a212" order="S"/>
                  <bond atomRefs2="a87 a211" order="S"/>
                  <bond atomRefs2="a87 a182" order="S"/>
                  <bond atomRefs2="a87 a184" order="S"/>
                  <bond atomRefs2="a88 a194" order="S"/>
                  <bond atomRefs2="a88 a197" order="S"/>
                  <bond atomRefs2="a88 a212" order="S"/>
                  <bond atomRefs2="a89 a212" order="S"/>
                  <bond atomRefs2="a89 a209" order="S"/>
                  <bond atomRefs2="a89 a211" order="S"/>
                  <bond atomRefs2="a90 a209" order="S"/>
                  <bond atomRefs2="a90 a194" order="S"/>
                  <bond atomRefs2="a91 a224" order="S"/>
                  <bond atomRefs2="a91 a217" order="S"/>
                  <bond atomRefs2="a91 a218" order="S"/>
                  <bond atomRefs2="a92 a219" order="S"/>
                  <bond atomRefs2="a92 a218" order="S"/>
                  <bond atomRefs2="a92 a221" order="S"/>
                  <bond atomRefs2="a93 a203" order="S"/>
                  <bond atomRefs2="a93 a217" order="S"/>
                  <bond atomRefs2="a93 a204" order="S"/>
                  <bond atomRefs2="a94 a222" order="S"/>
                  <bond atomRefs2="a94 a221" order="S"/>
                  <bond atomRefs2="a94 a220" order="S"/>
                  <bond atomRefs2="a95 a191" order="S"/>
                  <bond atomRefs2="a95 a190" order="S"/>
                  <bond atomRefs2="a95 a217" order="S"/>
                  <bond atomRefs2="a96 a224" order="S"/>
                  <bond atomRefs2="a96 a221" order="S"/>
                  <bond atomRefs2="a96 a223" order="S"/>
               </bondArray>
               <formula concise="C96N128">
                  <atomArray count="96 128" elementType="C N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2945.8847999999903</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
