<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.3</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.3959921"
                        y3="1.8443459"
                        z3="-0.1280639"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9542185"
                        y3="0.6283848"
                        z3="-0.3857804"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4813057"
                        y3="0.0808431"
                        z3="0.8085892"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8321314"
                        y3="-1.3329309"
                        z3="0.452072"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.9461144"
                        y3="-1.8637267"
                        z3="0.0801095"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.6023377"
                        y3="-1.3458785"
                        z3="-0.3316232"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.221872"
                        y3="-1.8626827"
                        z3="1.3307743"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6464425"
                        y3="0.8920222"
                        z3="1.2998028"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.4561055"
                        y3="0.8825048"
                        z3="0.5566269"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.3456198"
                        y3="1.9327954"
                        z3="1.475194"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.0313285"
                        y3="0.481037"
                        z3="2.2426505"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.8635184"
                        y3="1.6440944"
                        z3="0.3114604"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.6236338"
                        y3="1.3733817"
                        z3="-0.7963282"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1369876"
                        y3="0.1129772"
                        z3="-0.775427"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.8304468"
                        y3="-0.1204674"
                        z3="-2.0624017"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.5892985"
                        y3="0.6564113"
                        z3="-2.2288003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1120759"
                        y3="-0.0679757"
                        z3="-2.892078"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.3161797"
                        y3="-1.1018438"
                        z3="-2.064724"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.0534589"
                        y3="-0.7312438"
                        z3="0.238259"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6721419"
                        y3="0.082038"
                        z3="1.5601421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5426455"
                        y3="-0.4717874"
                        z3="1.1638429"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5173651"
                        y3="-1.712299"
                        z3="0.1457026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H12O4/c1-5(2)7-9-10-8-6(3)4/h6H,1H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,4,8,14,3,13,2,12,1/E:(3,4)/CRV:1.3,5.3/rA:22nOOCCHHHCHHHOOC3CHHHC3HHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;s1;s12;s13;s14;s15;s15;s15;s14;s3;s19;s19;/rC:-.396,1.8443,-.1281;-.9542,.6284,-.3858;-1.4813,.0808,.8086;-1.8321,-1.3329,.4521;-.9461,-1.8637,.0801;-2.6023,-1.3459,-.3316;-2.2219,-1.8627,1.3308;-2.6464,.892,1.2998;-3.4561,.8825,.5566;-2.3456,1.9328,1.4752;-3.0313,.481,2.2427;.8635,1.6441,.3115;1.6236,1.3734,-.7963;2.137,.113,-.7754;2.8304,-.1205,-2.0624;3.5893,.6564,-2.2288;2.1121,-.068,-2.8921;3.3162,-1.1018,-2.0647;2.0535,-.7312,.2383;-.6721,.082,1.5601;1.5426,-.4718,1.1638;2.5174,-1.7123,.1457;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">dlpno-ccsd(t) cc-pvtz</array>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.3959921"
                        y3="1.8443459"
                        z3="-0.1280639"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9542185"
                        y3="0.6283848"
                        z3="-0.3857804"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4813057"
                        y3="0.0808431"
                        z3="0.8085892"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8321314"
                        y3="-1.3329309"
                        z3="0.452072"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.9461144"
                        y3="-1.8637267"
                        z3="0.0801095"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.6023377"
                        y3="-1.3458785"
                        z3="-0.3316232"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.221872"
                        y3="-1.8626827"
                        z3="1.3307743"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6464425"
                        y3="0.8920222"
                        z3="1.2998028"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.4561055"
                        y3="0.8825048"
                        z3="0.5566269"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.3456198"
                        y3="1.9327954"
                        z3="1.475194"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.0313285"
                        y3="0.481037"
                        z3="2.2426505"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.8635184"
                        y3="1.6440944"
                        z3="0.3114604"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.6236338"
                        y3="1.3733817"
                        z3="-0.7963282"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1369876"
                        y3="0.1129772"
                        z3="-0.775427"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.8304468"
                        y3="-0.1204674"
                        z3="-2.0624017"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.5892985"
                        y3="0.6564113"
                        z3="-2.2288003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1120759"
                        y3="-0.0679757"
                        z3="-2.892078"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.3161797"
                        y3="-1.1018438"
                        z3="-2.064724"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.0534589"
                        y3="-0.7312438"
                        z3="0.238259"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6721419"
                        y3="0.082038"
                        z3="1.5601421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5426455"
                        y3="-0.4717874"
                        z3="1.1638429"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5173651"
                        y3="-1.712299"
                        z3="0.1457026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H12O4/c1-5(2)7-9-10-8-6(3)4/h6H,1H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,4,8,14,3,13,2,12,1/E:(3,4)/CRV:1.3,5.3/rA:22nOOCCHHHCHHHOOC3CHHHC3HHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;s1;s12;s13;s14;s15;s15;s15;s14;s3;s19;s19;/rC:-.396,1.8443,-.1281;-.9542,.6284,-.3858;-1.4813,.0808,.8086;-1.8321,-1.3329,.4521;-.9461,-1.8637,.0801;-2.6023,-1.3459,-.3316;-2.2219,-1.8627,1.3308;-2.6464,.892,1.2998;-3.4561,.8825,.5566;-2.3456,1.9328,1.4752;-3.0313,.481,2.2427;.8635,1.6441,.3115;1.6236,1.3734,-.7963;2.137,.113,-.7754;2.8304,-.1205,-2.0624;3.5893,.6564,-2.2288;2.1121,-.068,-2.8921;3.3162,-1.1018,-2.0647;2.0535,-.7312,.2383;-.6721,.082,1.5601;1.5426,-.4718,1.1638;2.5174,-1.7123,.1457;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80.4</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.33</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1406348.9776774095</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
