<?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="-1.7032555"
                        y3="-0.7948347"
                        z3="-1.4109733"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8359357"
                        y3="0.4070677"
                        z3="-0.8327361"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6947019"
                        y3="0.4627062"
                        z3="0.4031232"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8730944"
                        y3="1.7771664"
                        z3="1.0320482"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.9009867"
                        y3="2.0275604"
                        z3="1.4831046"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.6412688"
                        y3="1.7253121"
                        z3="1.816052"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.1467242"
                        y3="2.5256584"
                        z3="0.2804234"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4462373"
                        y3="-0.7749007"
                        z3="1.1354535"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.6125667"
                        y3="-1.2906777"
                        z3="0.6411578"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.31363"
                        y3="-1.4363902"
                        z3="0.984867"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.2536159"
                        y3="-0.5867269"
                        z3="2.1960075"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.8132565"
                        y3="0.2108504"
                        z3="1.2046887"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.8485073"
                        y3="1.0930585"
                        z3="0.6367067"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8454648"
                        y3="-1.096535"
                        z3="-1.3408676"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1237551"
                        y3="-0.1827587"
                        z3="-2.1910536"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.1957036"
                        y3="0.826925"
                        z3="-1.7652118"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0479123"
                        y3="-0.4653081"
                        z3="-2.180673"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.5326653"
                        y3="-0.2090992"
                        z3="-3.2091873"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.4393552"
                        y3="-1.8568801"
                        z3="-0.6159199"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9784904"
                        y3="-0.4925434"
                        z3="0.4877339"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6295"
                        y3="0.7312237"
                        z3="1.2872858"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9674064"
                        y3="-2.6008741"
                        z3="-0.04203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a22" 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.C3H4.H2O2/c1-3(2)5-4;1-3-2;1-2/h1-2H3;1H,2H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;19,15,14;12,13/E:(1,2);;/CRV:3.3,4.1;1.2,3.2;1.3,2.1/rA:22nO1OC3CHHHCHHHO3O1C2CHHHC2HHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;;s14;s15;s15;s15;s14;s12;s12;s19;/rC:-1.7033,-.7948,-1.411;-1.8359,.4071,-.8327;-1.6947,.4627,.4031;-1.8731,1.7772,1.032;-.901,2.0276,1.4831;-2.6413,1.7253,1.8161;-2.1467,2.5257,.2804;-1.4462,-.7749,1.1355;-.6126,-1.2907,.6412;-2.3136,-1.4364,.9849;-1.2536,-.5867,2.196;1.8133,.2109,1.2047;.8485,1.0931,.6367;1.8455,-1.0965,-1.3409;1.1238,-.1828,-2.1911;1.1957,.8269,-1.7652;.0479,-.4653,-2.1807;1.5327,-.2091,-3.2092;2.4394,-1.8569,-.6159;1.9785,-.4925,.4877;2.6295,.7312,1.2873;2.9674,-2.6009,-.042;</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="-1.7032555"
                        y3="-0.7948347"
                        z3="-1.4109733"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8359357"
                        y3="0.4070677"
                        z3="-0.8327361"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6947019"
                        y3="0.4627062"
                        z3="0.4031232"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8730944"
                        y3="1.7771664"
                        z3="1.0320482"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.9009867"
                        y3="2.0275604"
                        z3="1.4831046"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.6412688"
                        y3="1.7253121"
                        z3="1.816052"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.1467242"
                        y3="2.5256584"
                        z3="0.2804234"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4462373"
                        y3="-0.7749007"
                        z3="1.1354535"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.6125667"
                        y3="-1.2906777"
                        z3="0.6411578"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.31363"
                        y3="-1.4363902"
                        z3="0.984867"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.2536159"
                        y3="-0.5867269"
                        z3="2.1960075"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.8132565"
                        y3="0.2108504"
                        z3="1.2046887"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.8485073"
                        y3="1.0930585"
                        z3="0.6367067"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8454648"
                        y3="-1.096535"
                        z3="-1.3408676"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1237551"
                        y3="-0.1827587"
                        z3="-2.1910536"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.1957036"
                        y3="0.826925"
                        z3="-1.7652118"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0479123"
                        y3="-0.4653081"
                        z3="-2.180673"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.5326653"
                        y3="-0.2090992"
                        z3="-3.2091873"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.4393552"
                        y3="-1.8568801"
                        z3="-0.6159199"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9784904"
                        y3="-0.4925434"
                        z3="0.4877339"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6295"
                        y3="0.7312237"
                        z3="1.2872858"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9674064"
                        y3="-2.6008741"
                        z3="-0.04203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a22" 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.C3H4.H2O2/c1-3(2)5-4;1-3-2;1-2/h1-2H3;1H,2H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;19,15,14;12,13/E:(1,2);;/CRV:3.3,4.1;1.2,3.2;1.3,2.1/rA:22nO1OC3CHHHCHHHO3O1C2CHHHC2HHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;;s14;s15;s15;s15;s14;s12;s12;s19;/rC:-1.7033,-.7948,-1.411;-1.8359,.4071,-.8327;-1.6947,.4627,.4031;-1.8731,1.7772,1.032;-.901,2.0276,1.4831;-2.6413,1.7253,1.8161;-2.1467,2.5257,.2804;-1.4462,-.7749,1.1355;-.6126,-1.2907,.6412;-2.3136,-1.4364,.9849;-1.2536,-.5867,2.196;1.8133,.2109,1.2047;.8485,1.0931,.6367;1.8455,-1.0965,-1.3409;1.1238,-.1828,-2.1911;1.1957,.8269,-1.7652;.0479,-.4653,-2.1807;1.5327,-.2091,-3.2092;2.4394,-1.8569,-.6159;1.9785,-.4925,.4877;2.6295,.7312,1.2873;2.9674,-2.6009,-.042;</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">-1406175.4350408283</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
