<?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="-1.3140568"
                        y3="2.5031897"
                        z3="0.429514"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9551372"
                        y3="1.455781"
                        z3="-0.371351"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7016466"
                        y3="1.6585284"
                        z3="-1.5724426"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8640182"
                        y3="0.2235873"
                        z3="0.2395979"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1934553"
                        y3="-0.9787696"
                        z3="-0.2310144"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4287392"
                        y3="1.3292083"
                        z3="-0.5995099"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.0948414"
                        y3="2.498775"
                        z3="-1.2368485"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.8701611"
                        y3="-0.0449014"
                        z3="-0.178651"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.9037157"
                        y3="2.3081654"
                        z3="-0.5088325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9486707"
                        y3="0.4582501"
                        z3="1.7319767"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.2752949"
                        y3="-0.4128545"
                        z3="2.3158636"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0367883"
                        y3="0.8022639"
                        z3="2.077892"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.6489306"
                        y3="1.2803107"
                        z3="1.9233074"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1562496"
                        y3="-2.0642508"
                        z3="0.6879099"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.6542341"
                        y3="-2.2774778"
                        z3="1.3974607"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4695002"
                        y3="-2.9771314"
                        z3="0.1688459"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.0022275"
                        y3="-1.7048926"
                        z3="1.3013115"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.1662748"
                        y3="-1.0631531"
                        z3="-1.6280889"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4396977"
                        y3="-0.2783589"
                        z3="-2.1462995"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.1707899"
                        y3="-0.626532"
                        z3="-1.7805403"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.1594053"
                        y3="-2.0897379"
                        z3="-2.020101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a17" 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/C6H12O3/c1-5(2)6(3)4-9(7)8/h4,6-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,10,6,5,4,3,1,2/E:(1,2)/CRV:4.3,5.3,8.1,9.3/rA:21nO1O3OCC3C3HHHCHHHCHHHCHHH/rB:s1;s2;;s4;s2s4;s3;s4;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.3141,2.5032,.4295;-.9551,1.4558,-.3714;-1.7016,1.6585,-1.5724;.864,.2236,.2396;.1935,-.9788,-.231;.4287,1.3292,-.5995;-2.0948,2.4988,-1.2368;1.8702,-.0449,-.1787;.9037,2.3082,-.5088;.9487,.4583,1.732;1.2753,-.4129,2.3159;-.0368,.8023,2.0779;1.6489,1.2803,1.9233;-.1562,-2.0643,.6879;.6542,-2.2775,1.3975;-.4695,-2.9771,.1688;-1.0022,-1.7049,1.3013;-.1663,-1.0632,-1.6281;.4397,-.2784,-2.1463;-1.1708,-.6265,-1.7805;-.1594,-2.0897,-2.0201;</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="-1.3140568"
                        y3="2.5031897"
                        z3="0.429514"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9551372"
                        y3="1.455781"
                        z3="-0.371351"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7016466"
                        y3="1.6585284"
                        z3="-1.5724426"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8640182"
                        y3="0.2235873"
                        z3="0.2395979"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1934553"
                        y3="-0.9787696"
                        z3="-0.2310144"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4287392"
                        y3="1.3292083"
                        z3="-0.5995099"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.0948414"
                        y3="2.498775"
                        z3="-1.2368485"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.8701611"
                        y3="-0.0449014"
                        z3="-0.178651"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.9037157"
                        y3="2.3081654"
                        z3="-0.5088325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9486707"
                        y3="0.4582501"
                        z3="1.7319767"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.2752949"
                        y3="-0.4128545"
                        z3="2.3158636"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0367883"
                        y3="0.8022639"
                        z3="2.077892"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.6489306"
                        y3="1.2803107"
                        z3="1.9233074"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1562496"
                        y3="-2.0642508"
                        z3="0.6879099"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.6542341"
                        y3="-2.2774778"
                        z3="1.3974607"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4695002"
                        y3="-2.9771314"
                        z3="0.1688459"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.0022275"
                        y3="-1.7048926"
                        z3="1.3013115"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.1662748"
                        y3="-1.0631531"
                        z3="-1.6280889"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4396977"
                        y3="-0.2783589"
                        z3="-2.1462995"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.1707899"
                        y3="-0.626532"
                        z3="-1.7805403"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.1594053"
                        y3="-2.0897379"
                        z3="-2.020101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a17" 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/C6H12O3/c1-5(2)6(3)4-9(7)8/h4,6-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,10,6,5,4,3,1,2/E:(1,2)/CRV:4.3,5.3,8.1,9.3/rA:21nO1O3OCC3C3HHHCHHHCHHHCHHH/rB:s1;s2;;s4;s2s4;s3;s4;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.3141,2.5032,.4295;-.9551,1.4558,-.3714;-1.7016,1.6585,-1.5724;.864,.2236,.2396;.1935,-.9788,-.231;.4287,1.3292,-.5995;-2.0948,2.4988,-1.2368;1.8702,-.0449,-.1787;.9037,2.3082,-.5088;.9487,.4583,1.732;1.2753,-.4129,2.3159;-.0368,.8023,2.0779;1.6489,1.2803,1.9233;-.1562,-2.0643,.6879;.6542,-2.2775,1.3975;-.4695,-2.9771,.1688;-1.0022,-1.7049,1.3013;-.1663,-1.0632,-1.6281;.4397,-.2784,-2.1463;-1.1708,-.6265,-1.7805;-.1594,-2.0897,-2.0201;</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">-1208801.3922310108</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
