<?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="-0.5424881"
                        y3="1.6818088"
                        z3="-0.0021517"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9974365"
                        y3="0.7538179"
                        z3="0.8474788"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6615295"
                        y3="-0.1892342"
                        z3="0.3797789"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9947412"
                        y3="-1.2698236"
                        z3="1.3151052"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.7656659"
                        y3="-0.9725393"
                        z3="2.3444656"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.3482692"
                        y3="-2.1171768"
                        z3="1.0366727"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.0436501"
                        y3="-1.5768548"
                        z3="1.2190149"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0213578"
                        y3="-0.1827377"
                        z3="-1.0331776"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.1220241"
                        y3="-0.4774407"
                        z3="-1.5932476"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.2376319"
                        y3="0.854653"
                        z3="-1.3239909"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.8386564"
                        y3="-0.8793497"
                        z3="-1.2469608"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.8472297"
                        y3="-1.3618584"
                        z3="-0.2059936"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.3011762"
                        y3="-0.5407836"
                        z3="0.8040483"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8510148"
                        y3="0.4060126"
                        z3="0.2289683"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3224539"
                        y3="1.531363"
                        z3="1.0323434"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4972786"
                        y3="1.2749456"
                        z3="2.0861782"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4748457"
                        y3="2.2360879"
                        z3="0.9590477"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2063024"
                        y3="1.9995018"
                        z3="0.5830129"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.4992866"
                        y3="-0.3386217"
                        z3="-1.5663296"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1032462"
                        y3="-1.1949042"
                        z3="-2.1540551"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.5418073"
                        y3="-0.1981909"
                        z3="-1.883985"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.9288092"
                        y3="0.5613253"
                        z3="-1.8262232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" 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="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" 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.C2H3O2.CH3/c1-3(2)5-4;1-2-4-3;/h1-2H3;1H3;1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;15,14,12,13;19/E:(1,2);;/CRV:3.3,4.1;2.2,3.1;1.3/rA:22nO1OC3CHHHCHHHO1OC2CHHHC3HHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;;s19;s19;s19;/rC:-.5425,1.6818,-.0022;-.9974,.7538,.8475;-1.6615,-.1892,.3798;-1.9947,-1.2698,1.3151;-1.7657,-.9725,2.3445;-1.3483,-2.1172,1.0367;-3.0437,-1.5769,1.219;-2.0214,-.1827,-1.0332;-1.122,-.4774,-1.5932;-2.2376,.8547,-1.324;-2.8387,-.8793,-1.247;.8472,-1.3619,-.206;1.3012,-.5408,.804;1.851,.406,.229;2.3225,1.5314,1.0323;2.4973,1.2749,2.0862;1.4748,2.2361,.959;3.2063,1.9995,.583;1.4993,-.3386,-1.5663;1.1032,-1.1949,-2.1541;2.5418,-.1982,-1.884;.9288,.5613,-1.8262;</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="-0.5424881"
                        y3="1.6818088"
                        z3="-0.0021517"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9974365"
                        y3="0.7538179"
                        z3="0.8474788"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6615295"
                        y3="-0.1892342"
                        z3="0.3797789"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9947412"
                        y3="-1.2698236"
                        z3="1.3151052"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.7656659"
                        y3="-0.9725393"
                        z3="2.3444656"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.3482692"
                        y3="-2.1171768"
                        z3="1.0366727"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.0436501"
                        y3="-1.5768548"
                        z3="1.2190149"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0213578"
                        y3="-0.1827377"
                        z3="-1.0331776"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.1220241"
                        y3="-0.4774407"
                        z3="-1.5932476"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.2376319"
                        y3="0.854653"
                        z3="-1.3239909"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.8386564"
                        y3="-0.8793497"
                        z3="-1.2469608"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.8472297"
                        y3="-1.3618584"
                        z3="-0.2059936"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.3011762"
                        y3="-0.5407836"
                        z3="0.8040483"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8510148"
                        y3="0.4060126"
                        z3="0.2289683"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3224539"
                        y3="1.531363"
                        z3="1.0323434"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4972786"
                        y3="1.2749456"
                        z3="2.0861782"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4748457"
                        y3="2.2360879"
                        z3="0.9590477"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2063024"
                        y3="1.9995018"
                        z3="0.5830129"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.4992866"
                        y3="-0.3386217"
                        z3="-1.5663296"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1032462"
                        y3="-1.1949042"
                        z3="-2.1540551"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.5418073"
                        y3="-0.1981909"
                        z3="-1.883985"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.9288092"
                        y3="0.5613253"
                        z3="-1.8262232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" 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="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" 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.C2H3O2.CH3/c1-3(2)5-4;1-2-4-3;/h1-2H3;1H3;1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;15,14,12,13;19/E:(1,2);;/CRV:3.3,4.1;2.2,3.1;1.3/rA:22nO1OC3CHHHCHHHO1OC2CHHHC3HHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;;s19;s19;s19;/rC:-.5425,1.6818,-.0022;-.9974,.7538,.8475;-1.6615,-.1892,.3798;-1.9947,-1.2698,1.3151;-1.7657,-.9725,2.3445;-1.3483,-2.1172,1.0367;-3.0437,-1.5769,1.219;-2.0214,-.1827,-1.0332;-1.122,-.4774,-1.5932;-2.2376,.8547,-1.324;-2.8387,-.8793,-1.247;.8472,-1.3619,-.206;1.3012,-.5408,.804;1.851,.406,.229;2.3225,1.5314,1.0323;2.4973,1.2749,2.0862;1.4748,2.2361,.959;3.2063,1.9995,.583;1.4993,-.3386,-1.5663;1.1032,-1.1949,-2.1541;2.5418,-.1982,-1.884;.9288,.5613,-1.8262;</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">-1406032.7981567904</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
