<?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="-0.0313688"
                        y3="0.2651055"
                        z3="0.0390125"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8642133"
                        y3="0.862359"
                        z3="0.146514"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.6367499"
                        y3="-0.0504227"
                        z3="-0.0257953"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.0999106"
                        y3="0.227916"
                        z3="-0.1191227"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-4.2987148"
                        y3="1.2796779"
                        z3="0.1148549"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-4.6595599"
                        y3="-0.4295917"
                        z3="0.5604926"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-4.4440253"
                        y3="0.0062969"
                        z3="-1.1397853"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1924612"
                        y3="-1.4647662"
                        z3="-0.1312281"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.1882897"
                        y3="-1.8856386"
                        z3="0.8856472"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.156468"
                        y3="-1.4902078"
                        z3="-0.4923265"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.8805219"
                        y3="-2.062566"
                        z3="-0.7419525"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.6454338"
                        y3="-1.5987916"
                        z3="-0.5096747"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.4881575"
                        y3="-0.3577862"
                        z3="-0.1282705"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.493852"
                        y3="0.3663924"
                        z3="0.0818217"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2458057"
                        y3="1.7495101"
                        z3="0.4929449"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.206746"
                        y3="1.81264"
                        z3="0.8416134"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3570939"
                        y3="2.4086524"
                        z3="-0.3820742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.9776655"
                        y3="2.0601825"
                        z3="1.2490488"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7866393"
                        y3="-0.2691621"
                        z3="-0.1347398"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.7915606"
                        y3="-0.6819924"
                        z3="-1.156504"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8385629"
                        y3="-1.1641741"
                        z3="0.5059433"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6207664"
                        y3="0.4163666"
                        z3="0.0435802"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" 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="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" 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/C3H6O3.C3H6O/c1-3(2)6(4)5;1-3(2)4/h1-2H3;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,1,12,13;4,8,3,2/E:(1,2)(4,5);(1,2)/CRV:3.3,4.1,5.1,6.3;3.3,4.1/rA:22nO1O1C3CHHHCHHHO1O3C3CHHHCHHH/rB:;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s1s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-.0314,.2651,.039;-1.8642,.8624,.1465;-2.6367,-.0504,-.0258;-4.0999,.2279,-.1191;-4.2987,1.2797,.1149;-4.6596,-.4296,.5605;-4.444,.0063,-1.1398;-2.1925,-1.4648,-.1312;-2.1883,-1.8856,.8856;-1.1565,-1.4902,-.4923;-2.8805,-2.0626,-.742;1.6454,-1.5988,-.5097;1.4882,-.3578,-.1283;2.4939,.3664,.0818;2.2458,1.7495,.4929;1.2067,1.8126,.8416;2.3571,2.4087,-.3821;2.9777,2.0602,1.249;3.7866,-.2692,-.1347;3.7916,-.682,-1.1565;3.8386,-1.1642,.5059;4.6208,.4164,.0436;</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="-0.0313688"
                        y3="0.2651055"
                        z3="0.0390125"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8642133"
                        y3="0.862359"
                        z3="0.146514"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.6367499"
                        y3="-0.0504227"
                        z3="-0.0257953"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.0999106"
                        y3="0.227916"
                        z3="-0.1191227"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-4.2987148"
                        y3="1.2796779"
                        z3="0.1148549"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-4.6595599"
                        y3="-0.4295917"
                        z3="0.5604926"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-4.4440253"
                        y3="0.0062969"
                        z3="-1.1397853"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1924612"
                        y3="-1.4647662"
                        z3="-0.1312281"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.1882897"
                        y3="-1.8856386"
                        z3="0.8856472"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.156468"
                        y3="-1.4902078"
                        z3="-0.4923265"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.8805219"
                        y3="-2.062566"
                        z3="-0.7419525"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.6454338"
                        y3="-1.5987916"
                        z3="-0.5096747"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.4881575"
                        y3="-0.3577862"
                        z3="-0.1282705"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.493852"
                        y3="0.3663924"
                        z3="0.0818217"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2458057"
                        y3="1.7495101"
                        z3="0.4929449"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.206746"
                        y3="1.81264"
                        z3="0.8416134"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3570939"
                        y3="2.4086524"
                        z3="-0.3820742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.9776655"
                        y3="2.0601825"
                        z3="1.2490488"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7866393"
                        y3="-0.2691621"
                        z3="-0.1347398"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.7915606"
                        y3="-0.6819924"
                        z3="-1.156504"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8385629"
                        y3="-1.1641741"
                        z3="0.5059433"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6207664"
                        y3="0.4163666"
                        z3="0.0435802"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" 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="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" 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/C3H6O3.C3H6O/c1-3(2)6(4)5;1-3(2)4/h1-2H3;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,1,12,13;4,8,3,2/E:(1,2)(4,5);(1,2)/CRV:3.3,4.1,5.1,6.3;3.3,4.1/rA:22nO1O1C3CHHHCHHHO1O3C3CHHHCHHH/rB:;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s1s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-.0314,.2651,.039;-1.8642,.8624,.1465;-2.6367,-.0504,-.0258;-4.0999,.2279,-.1191;-4.2987,1.2797,.1149;-4.6596,-.4296,.5605;-4.444,.0063,-1.1398;-2.1925,-1.4648,-.1312;-2.1883,-1.8856,.8856;-1.1565,-1.4902,-.4923;-2.8805,-2.0626,-.742;1.6454,-1.5988,-.5097;1.4882,-.3578,-.1283;2.4939,.3664,.0818;2.2458,1.7495,.4929;1.2067,1.8126,.8416;2.3571,2.4087,-.3821;2.9777,2.0602,1.249;3.7866,-.2692,-.1347;3.7916,-.682,-1.1565;3.8386,-1.1642,.5059;4.6208,.4164,.0436;</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">-1406214.6203746889</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
