<?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="-2.0098754"
                        y3="-1.7429174"
                        z3="-2.2633651"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6708588"
                        y3="-0.5256228"
                        z3="-1.9276698"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6536724"
                        y3="-0.2494745"
                        z3="-0.7043479"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2011847"
                        y3="1.0760021"
                        z3="-0.3413746"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.4250138"
                        y3="1.8361684"
                        z3="-1.0903879"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.0483577"
                        y3="0.8290053"
                        z3="0.3418654"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.5706502"
                        y3="1.3780597"
                        z3="0.6485122"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0308145"
                        y3="-1.3120153"
                        z3="0.2250987"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4055926"
                        y3="-2.1927789"
                        z3="0.0097034"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.0455115"
                        y3="-1.6493454"
                        z3="-0.0401499"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.9666933"
                        y3="-0.9977142"
                        z3="1.272335"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.5012107"
                        y3="1.2299808"
                        z3="-1.6266389"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.406827"
                        y3="1.4983731"
                        z3="-0.7489168"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.3266591"
                        y3="0.6275132"
                        z3="0.2563396"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.1211879"
                        y3="1.0686515"
                        z3="1.4364516"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0649491"
                        y3="2.1576558"
                        z3="1.5542127"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.1760547"
                        y3="0.7781733"
                        z3="1.3251825"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7392346"
                        y3="0.5908149"
                        z3="2.347668"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.3774776"
                        y3="-0.8244252"
                        z3="-0.1018395"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4228907"
                        y3="-1.1113642"
                        z3="-0.291973"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.7911531"
                        y3="-1.0241234"
                        z3="-1.006504"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0038646"
                        y3="-1.4406167"
                        z3="0.7257982"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a17" 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/C6H12O4/c1-5(9-7)4-11-6(2,3)10-8/h4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,15,19,4,3,14,1,12,2,13,6/E:(2,3)/CRV:5.3,7.1,8.1,11.2/rA:22nO1OC3CHH2HCHHHO1OCCHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s6s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-2.0099,-1.7429,-2.2634;-1.6709,-.5256,-1.9277;-1.6537,-.2495,-.7043;-1.2012,1.076,-.3414;-1.425,1.8362,-1.0904;.0484,.829,.3419;-1.5707,1.3781,.6485;-2.0308,-1.312,.2251;-1.4056,-2.1928,.0097;-3.0455,-1.6493,-.0401;-1.9667,-.9977,1.2723;.5012,1.23,-1.6266;1.4068,1.4984,-.7489;1.3267,.6275,.2563;2.1212,1.0687,1.4365;2.0649,2.1577,1.5542;3.1761,.7782,1.3252;1.7392,.5908,2.3477;1.3775,-.8244,-.1018;2.4229,-1.1114,-.292;.7912,-1.0241,-1.0065;1.0039,-1.4406,.7258;</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="-2.0098754"
                        y3="-1.7429174"
                        z3="-2.2633651"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6708588"
                        y3="-0.5256228"
                        z3="-1.9276698"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6536724"
                        y3="-0.2494745"
                        z3="-0.7043479"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2011847"
                        y3="1.0760021"
                        z3="-0.3413746"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.4250138"
                        y3="1.8361684"
                        z3="-1.0903879"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.0483577"
                        y3="0.8290053"
                        z3="0.3418654"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.5706502"
                        y3="1.3780597"
                        z3="0.6485122"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0308145"
                        y3="-1.3120153"
                        z3="0.2250987"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4055926"
                        y3="-2.1927789"
                        z3="0.0097034"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.0455115"
                        y3="-1.6493454"
                        z3="-0.0401499"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.9666933"
                        y3="-0.9977142"
                        z3="1.272335"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.5012107"
                        y3="1.2299808"
                        z3="-1.6266389"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.406827"
                        y3="1.4983731"
                        z3="-0.7489168"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.3266591"
                        y3="0.6275132"
                        z3="0.2563396"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.1211879"
                        y3="1.0686515"
                        z3="1.4364516"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0649491"
                        y3="2.1576558"
                        z3="1.5542127"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.1760547"
                        y3="0.7781733"
                        z3="1.3251825"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7392346"
                        y3="0.5908149"
                        z3="2.347668"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.3774776"
                        y3="-0.8244252"
                        z3="-0.1018395"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4228907"
                        y3="-1.1113642"
                        z3="-0.291973"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.7911531"
                        y3="-1.0241234"
                        z3="-1.006504"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0038646"
                        y3="-1.4406167"
                        z3="0.7257982"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a17" 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/C6H12O4/c1-5(9-7)4-11-6(2,3)10-8/h4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,15,19,4,3,14,1,12,2,13,6/E:(2,3)/CRV:5.3,7.1,8.1,11.2/rA:22nO1OC3CHH2HCHHHO1OCCHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s6s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-2.0099,-1.7429,-2.2634;-1.6709,-.5256,-1.9277;-1.6537,-.2495,-.7043;-1.2012,1.076,-.3414;-1.425,1.8362,-1.0904;.0484,.829,.3419;-1.5707,1.3781,.6485;-2.0308,-1.312,.2251;-1.4056,-2.1928,.0097;-3.0455,-1.6493,-.0401;-1.9667,-.9977,1.2723;.5012,1.23,-1.6266;1.4068,1.4984,-.7489;1.3267,.6275,.2563;2.1212,1.0687,1.4365;2.0649,2.1577,1.5542;3.1761,.7782,1.3252;1.7392,.5908,2.3477;1.3775,-.8244,-.1018;2.4229,-1.1114,-.292;.7912,-1.0241,-1.0065;1.0039,-1.4406,.7258;</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">-1406142.3713319595</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
