<?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="-2.7598362"
                        y3="-1.6684852"
                        z3="1.32933"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.2815416"
                        y3="-0.5231197"
                        z3="0.8968296"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.460228"
                        y3="-0.0620137"
                        z3="0.0853876"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8631364"
                        y3="0.6955822"
                        z3="0.0151226"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0674383"
                        y3="-0.1181959"
                        z3="-0.5409243"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.0449818"
                        y3="1.1660767"
                        z3="-0.7445342"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.1518524"
                        y3="0.6795996"
                        z3="-1.7205574"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.9665562"
                        y3="0.9914033"
                        z3="-0.1680912"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.984934"
                        y3="2.2545514"
                        z3="-0.9098768"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7276221"
                        y3="1.1684699"
                        z3="1.4125978"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.2896451"
                        y3="1.0126638"
                        z3="1.7919558"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.9493576"
                        y3="2.2443304"
                        z3="1.4707346"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4518084"
                        y3="0.6644069"
                        z3="2.0745474"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.851066"
                        y3="-1.1760074"
                        z3="0.4449859"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.3762057"
                        y3="-1.2504421"
                        z3="1.4300396"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9986294"
                        y3="-2.0938977"
                        z3="-0.1341226"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.5869107"
                        y3="-1.5383157"
                        z3="2.2756919"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.0990215"
                        y3="-0.5316173"
                        z3="-1.9724019"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0405269"
                        y3="0.3398172"
                        z3="-2.6377724"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.0510779"
                        y3="-1.0362782"
                        z3="-2.1778947"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.7218786"
                        y3="-1.2185285"
                        z3="-2.2210475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H11O.HO2/c1-5(2)6(3)4-7-6;1-2/h4H2,1-3H3;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,18,14,4,5,3;1,2/E:(1,2);/CRV:5.3;2.1/rA:21nOO1OC3CCHHHCHHHCHHHCHHH/rB:s1;;;s3s4;s4;s6;s6;s6;s4;s10;s10;s10;s3s5;s14;s14;s1;s5;s18;s18;s18;/rC:-2.7598,-1.6685,1.3293;-3.2815,-.5231,.8968;-1.4602,-.062,.0854;.8631,.6956,.0151;-.0674,-.1182,-.5409;2.045,1.1661,-.7445;2.1519,.6796,-1.7206;2.9666,.9914,-.1681;1.9849,2.2546,-.9099;.7276,1.1685,1.4126;-.2896,1.0127,1.792;.9494,2.2443,1.4707;1.4518,.6644,2.0745;-.8511,-1.176,.445;-.3762,-1.2504,1.43;-.9986,-2.0939,-.1341;-2.5869,-1.5383,2.2757;-.099,-.5316,-1.9724;-.0405,.3398,-2.6378;-1.0511,-1.0363,-2.1779;.7219,-1.2185,-2.221;</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="-2.7598362"
                        y3="-1.6684852"
                        z3="1.32933"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.2815416"
                        y3="-0.5231197"
                        z3="0.8968296"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.460228"
                        y3="-0.0620137"
                        z3="0.0853876"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8631364"
                        y3="0.6955822"
                        z3="0.0151226"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0674383"
                        y3="-0.1181959"
                        z3="-0.5409243"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.0449818"
                        y3="1.1660767"
                        z3="-0.7445342"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.1518524"
                        y3="0.6795996"
                        z3="-1.7205574"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.9665562"
                        y3="0.9914033"
                        z3="-0.1680912"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.984934"
                        y3="2.2545514"
                        z3="-0.9098768"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7276221"
                        y3="1.1684699"
                        z3="1.4125978"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.2896451"
                        y3="1.0126638"
                        z3="1.7919558"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.9493576"
                        y3="2.2443304"
                        z3="1.4707346"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4518084"
                        y3="0.6644069"
                        z3="2.0745474"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.851066"
                        y3="-1.1760074"
                        z3="0.4449859"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.3762057"
                        y3="-1.2504421"
                        z3="1.4300396"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9986294"
                        y3="-2.0938977"
                        z3="-0.1341226"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.5869107"
                        y3="-1.5383157"
                        z3="2.2756919"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.0990215"
                        y3="-0.5316173"
                        z3="-1.9724019"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0405269"
                        y3="0.3398172"
                        z3="-2.6377724"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.0510779"
                        y3="-1.0362782"
                        z3="-2.1778947"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.7218786"
                        y3="-1.2185285"
                        z3="-2.2210475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H11O.HO2/c1-5(2)6(3)4-7-6;1-2/h4H2,1-3H3;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,18,14,4,5,3;1,2/E:(1,2);/CRV:5.3;2.1/rA:21nOO1OC3CCHHHCHHHCHHHCHHH/rB:s1;;;s3s4;s4;s6;s6;s6;s4;s10;s10;s10;s3s5;s14;s14;s1;s5;s18;s18;s18;/rC:-2.7598,-1.6685,1.3293;-3.2815,-.5231,.8968;-1.4602,-.062,.0854;.8631,.6956,.0151;-.0674,-.1182,-.5409;2.045,1.1661,-.7445;2.1519,.6796,-1.7206;2.9666,.9914,-.1681;1.9849,2.2546,-.9099;.7276,1.1685,1.4126;-.2896,1.0127,1.792;.9494,2.2443,1.4707;1.4518,.6644,2.0745;-.8511,-1.176,.445;-.3762,-1.2504,1.43;-.9986,-2.0939,-.1341;-2.5869,-1.5383,2.2757;-.099,-.5316,-1.9724;-.0405,.3398,-2.6378;-1.0511,-1.0363,-2.1779;.7219,-1.2185,-2.221;</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">-1209101.2333664962</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
