<?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="-1.1601545"
                        y3="1.7156777"
                        z3="1.8328595"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9535831"
                        y3="1.8181182"
                        z3="0.721303"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9865876"
                        y3="0.6004933"
                        z3="0.1154979"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9291268"
                        y3="-0.4033743"
                        z3="-1.2959455"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2696102"
                        y3="-1.1966108"
                        z3="-0.4930543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1022284"
                        y3="2.2101533"
                        z3="1.5097392"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.5895392"
                        y3="1.6090331"
                        z3="0.7230807"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.6954884"
                        y3="2.134166"
                        z3="2.4295101"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.049497"
                        y3="3.2641796"
                        z3="1.1964483"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6063252"
                        y3="0.3625077"
                        z3="-2.0994632"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.1881715"
                        y3="0.5709938"
                        z3="-0.4454351"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.5076549"
                        y3="-0.0068989"
                        z3="-2.5989368"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.2992851"
                        y3="1.3920943"
                        z3="-2.3084952"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.8353007"
                        y3="-2.0708956"
                        z3="-0.9913225"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9950594"
                        y3="-1.958419"
                        z3="-2.0705505"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.7715732"
                        y3="-1.8283253"
                        z3="-0.4662837"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6031839"
                        y3="-3.1253954"
                        z3="-0.7811834"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.563541"
                        y3="-1.2558832"
                        z3="0.9705809"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2792707"
                        y3="-0.8231511"
                        z3="1.5322106"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.4780393"
                        y3="-0.7076404"
                        z3="1.2280151"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.6825488"
                        y3="-2.3008231"
                        z3="1.2914249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" 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/C5H8.CH4O3/c1-4-5(2)3;1-3-4-2/h1H2,2-3H3;2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,4,5;6,3,1,2/E:(2,3);/CRV:1.3,4.2,5.3;/rA:21nOOOC2C3CHHHC3HHHCHHHCHHH/rB:s1;s2;;s4;s1;s6;s6;s6;s4;s3;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.1602,1.7157,1.8329;-1.9536,1.8181,.7213;-1.9866,.6005,.1155;.9291,-.4034,-1.2959;.2696,-1.1966,-.4931;.1022,2.2102,1.5097;.5895,1.609,.7231;.6955,2.1342,2.4295;.0495,3.2642,1.1964;1.6063,.3625,-2.0995;-1.1882,.571,-.4454;2.5077,-.0069,-2.5989;1.2993,1.3921,-2.3085;-.8353,-2.0709,-.9913;-.9951,-1.9584,-2.0706;-1.7716,-1.8283,-.4663;-.6032,-3.1254,-.7812;.5635,-1.2559,.9706;-.2793,-.8232,1.5322;1.478,-.7076,1.228;.6825,-2.3008,1.2914;</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="-1.1601545"
                        y3="1.7156777"
                        z3="1.8328595"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9535831"
                        y3="1.8181182"
                        z3="0.721303"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9865876"
                        y3="0.6004933"
                        z3="0.1154979"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9291268"
                        y3="-0.4033743"
                        z3="-1.2959455"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2696102"
                        y3="-1.1966108"
                        z3="-0.4930543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1022284"
                        y3="2.2101533"
                        z3="1.5097392"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.5895392"
                        y3="1.6090331"
                        z3="0.7230807"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.6954884"
                        y3="2.134166"
                        z3="2.4295101"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.049497"
                        y3="3.2641796"
                        z3="1.1964483"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6063252"
                        y3="0.3625077"
                        z3="-2.0994632"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.1881715"
                        y3="0.5709938"
                        z3="-0.4454351"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.5076549"
                        y3="-0.0068989"
                        z3="-2.5989368"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.2992851"
                        y3="1.3920943"
                        z3="-2.3084952"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.8353007"
                        y3="-2.0708956"
                        z3="-0.9913225"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9950594"
                        y3="-1.958419"
                        z3="-2.0705505"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.7715732"
                        y3="-1.8283253"
                        z3="-0.4662837"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6031839"
                        y3="-3.1253954"
                        z3="-0.7811834"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.563541"
                        y3="-1.2558832"
                        z3="0.9705809"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2792707"
                        y3="-0.8231511"
                        z3="1.5322106"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.4780393"
                        y3="-0.7076404"
                        z3="1.2280151"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.6825488"
                        y3="-2.3008231"
                        z3="1.2914249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" 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/C5H8.CH4O3/c1-4-5(2)3;1-3-4-2/h1H2,2-3H3;2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,4,5;6,3,1,2/E:(2,3);/CRV:1.3,4.2,5.3;/rA:21nOOOC2C3CHHHC3HHHCHHHCHHH/rB:s1;s2;;s4;s1;s6;s6;s6;s4;s3;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.1602,1.7157,1.8329;-1.9536,1.8181,.7213;-1.9866,.6005,.1155;.9291,-.4034,-1.2959;.2696,-1.1966,-.4931;.1022,2.2102,1.5097;.5895,1.609,.7231;.6955,2.1342,2.4295;.0495,3.2642,1.1964;1.6063,.3625,-2.0995;-1.1882,.571,-.4454;2.5077,-.0069,-2.5989;1.2993,1.3921,-2.3085;-.8353,-2.0709,-.9913;-.9951,-1.9584,-2.0706;-1.7716,-1.8283,-.4663;-.6032,-3.1254,-.7812;.5635,-1.2559,.9706;-.2793,-.8232,1.5322;1.478,-.7076,1.228;.6825,-2.3008,1.2914;</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">-1209193.36982242</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
