<?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="-0.658982"
                        y3="-1.5597107"
                        z3="-0.401355"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2033957"
                        y3="-0.3565115"
                        z3="-0.7969553"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.3516555"
                        y3="-0.0580527"
                        z3="-0.1341343"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.1870966"
                        y3="0.7900046"
                        z3="-0.7149391"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.9873241"
                        y3="1.159378"
                        z3="-1.7220292"/>
                  <atom elementType="H"
                        id="a6"
                        x3="2.3824333"
                        y3="-0.468989"
                        z3="0.7878632"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-4.0747755"
                        y3="1.1377051"
                        z3="-0.1880757"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5136534"
                        y3="-0.6608041"
                        z3="1.2092688"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.6156749"
                        y3="-0.4771911"
                        z3="1.8170775"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.6364152"
                        y3="-1.7481676"
                        z3="1.1286363"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.3902837"
                        y3="-0.2327017"
                        z3="1.7074609"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.9199394"
                        y3="-0.4451397"
                        z3="1.3678696"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.904374"
                        y3="0.79315"
                        z3="0.7738734"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5412225"
                        y3="0.7262298"
                        z3="-0.2929135"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.485115"
                        y3="0.8502134"
                        z3="-1.5825936"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4724245"
                        y3="0.9275038"
                        z3="-1.9913025"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.0341424"
                        y3="-1.2778332"
                        z3="0.3248413"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3673776"
                        y3="0.8298961"
                        z3="-2.219585"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.3623521"
                        y3="-0.0463005"
                        z3="0.2841298"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9752916"
                        y3="-0.070301"
                        z3="1.1988177"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.5337241"
                        y3="0.9681297"
                        z3="-0.1060804"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7091447"
                        y3="-0.7805073"
                        z3="-0.4498749"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" 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="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" 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/C3H6O2.C2H2O2.CH4/c1-3(2)5-4;1-2-4-3;/h4H,1H2,2H3;1H2;1H4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;15,14,12,13;19/CRV:1.3,3.3;1.3,2.2,3.1;/rA:22nOOC3C3HHHCHHHO1OC2C3HHHCHHH/rB:s1;s2;s3;s4;;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s1;s15;s6;s19;s19;s19;/rC:-.659,-1.5597,-.4014;-1.2034,-.3565,-.797;-2.3517,-.0581,-.1341;-3.1871,.79,-.7149;-2.9873,1.1594,-1.722;2.3824,-.469,.7879;-4.0748,1.1377,-.1881;-2.5137,-.6608,1.2093;-1.6157,-.4772,1.8171;-2.6364,-1.7482,1.1286;-3.3903,-.2327,1.7075;.9199,-.4451,1.3679;.9044,.7932,.7739;1.5412,.7262,-.2929;1.4851,.8502,-1.5826;.4724,.9275,-1.9913;-.0341,-1.2778,.3248;2.3674,.8299,-2.2196;3.3624,-.0463,.2841;3.9753,-.0703,1.1988;3.5337,.9681,-.1061;3.7091,-.7805,-.4499;</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="-0.658982"
                        y3="-1.5597107"
                        z3="-0.401355"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2033957"
                        y3="-0.3565115"
                        z3="-0.7969553"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.3516555"
                        y3="-0.0580527"
                        z3="-0.1341343"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.1870966"
                        y3="0.7900046"
                        z3="-0.7149391"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.9873241"
                        y3="1.159378"
                        z3="-1.7220292"/>
                  <atom elementType="H"
                        id="a6"
                        x3="2.3824333"
                        y3="-0.468989"
                        z3="0.7878632"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-4.0747755"
                        y3="1.1377051"
                        z3="-0.1880757"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5136534"
                        y3="-0.6608041"
                        z3="1.2092688"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.6156749"
                        y3="-0.4771911"
                        z3="1.8170775"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.6364152"
                        y3="-1.7481676"
                        z3="1.1286363"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.3902837"
                        y3="-0.2327017"
                        z3="1.7074609"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.9199394"
                        y3="-0.4451397"
                        z3="1.3678696"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.904374"
                        y3="0.79315"
                        z3="0.7738734"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5412225"
                        y3="0.7262298"
                        z3="-0.2929135"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.485115"
                        y3="0.8502134"
                        z3="-1.5825936"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4724245"
                        y3="0.9275038"
                        z3="-1.9913025"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.0341424"
                        y3="-1.2778332"
                        z3="0.3248413"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3673776"
                        y3="0.8298961"
                        z3="-2.219585"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.3623521"
                        y3="-0.0463005"
                        z3="0.2841298"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9752916"
                        y3="-0.070301"
                        z3="1.1988177"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.5337241"
                        y3="0.9681297"
                        z3="-0.1060804"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7091447"
                        y3="-0.7805073"
                        z3="-0.4498749"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" 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="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" 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/C3H6O2.C2H2O2.CH4/c1-3(2)5-4;1-2-4-3;/h4H,1H2,2H3;1H2;1H4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;15,14,12,13;19/CRV:1.3,3.3;1.3,2.2,3.1;/rA:22nOOC3C3HHHCHHHO1OC2C3HHHCHHH/rB:s1;s2;s3;s4;;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s1;s15;s6;s19;s19;s19;/rC:-.659,-1.5597,-.4014;-1.2034,-.3565,-.797;-2.3517,-.0581,-.1341;-3.1871,.79,-.7149;-2.9873,1.1594,-1.722;2.3824,-.469,.7879;-4.0748,1.1377,-.1881;-2.5137,-.6608,1.2093;-1.6157,-.4772,1.8171;-2.6364,-1.7482,1.1286;-3.3903,-.2327,1.7075;.9199,-.4451,1.3679;.9044,.7932,.7739;1.5412,.7262,-.2929;1.4851,.8502,-1.5826;.4724,.9275,-1.9913;-.0341,-1.2778,.3248;2.3674,.8299,-2.2196;3.3624,-.0463,.2841;3.9753,-.0703,1.1988;3.5337,.9681,-.1061;3.7091,-.7805,-.4499;</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">-1406132.6242688503</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
