<?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="-1.451888"
                        y3="0.2418205"
                        z3="-1.6322387"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7995601"
                        y3="0.3216464"
                        z3="-0.438761"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4925181"
                        y3="0.112155"
                        z3="0.6314549"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7789567"
                        y3="0.0767341"
                        z3="1.896209"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.2294361"
                        y3="-0.3469302"
                        z3="1.7340692"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.363864"
                        y3="-0.4666698"
                        z3="2.6470442"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.594407"
                        y3="1.1000904"
                        z3="2.2662012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.9151372"
                        y3="-0.0519016"
                        z3="0.41385"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.0821894"
                        y3="-0.9763974"
                        z3="-0.1629579"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.2445358"
                        y3="0.7418673"
                        z3="-0.2781697"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.4682376"
                        y3="-0.0650145"
                        z3="1.3577229"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.8673701"
                        y3="1.4346625"
                        z3="-0.0576181"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.683462"
                        y3="0.5111195"
                        z3="-1.0429291"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4760925"
                        y3="0.1365208"
                        z3="-1.1831049"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.250843"
                        y3="-0.9313371"
                        z3="-2.1821639"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.910746"
                        y3="-0.7519624"
                        z3="-3.039704"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.205303"
                        y3="-0.9455228"
                        z3="-2.5062801"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.5242966"
                        y3="-1.9039936"
                        z3="-1.7485975"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.5504265"
                        y3="0.7178616"
                        z3="-0.3591701"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.7737877"
                        y3="1.5249276"
                        z3="0.3294604"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8772858"
                        y3="0.0605657"
                        z3="1.4251025"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8422447"
                        y3="-0.540242"
                        z3="1.9305808"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a20" 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/C6H10O4.2H/c1-5(2)10(8)4-6(3)9-7;;/h4H,1-3H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,15,19,3,14,12,1,13,2;21;22/E:(1,2);;/CRV:4.3,5.3,6.3,7.1,8.1,10.3;;/rA:22nO1O3C3CHHHCHHHO1OC3CHHHC3HH0H0/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s2s14;s19;;;/rC:-1.4519,.2418,-1.6322;-.7996,.3216,-.4388;-1.4925,.1122,.6315;-.779,.0767,1.8962;.2294,-.3469,1.7341;-1.3639,-.4667,2.647;-.5944,1.1001,2.2662;-2.9151,-.0519,.4138;-3.0822,-.9764,-.163;-3.2445,.7419,-.2782;-3.4682,-.065,1.3577;2.8674,1.4347,-.0576;2.6835,.5111,-1.0429;1.4761,.1365,-1.1831;1.2508,-.9313,-2.1822;1.9107,-.752,-3.0397;.2053,-.9455,-2.5063;1.5243,-1.904,-1.7486;.5504,.7179,-.3592;.7738,1.5249,.3295;2.8773,.0606,1.4251;2.8422,-.5402,1.9306;</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="-1.451888"
                        y3="0.2418205"
                        z3="-1.6322387"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7995601"
                        y3="0.3216464"
                        z3="-0.438761"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4925181"
                        y3="0.112155"
                        z3="0.6314549"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7789567"
                        y3="0.0767341"
                        z3="1.896209"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.2294361"
                        y3="-0.3469302"
                        z3="1.7340692"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.363864"
                        y3="-0.4666698"
                        z3="2.6470442"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.594407"
                        y3="1.1000904"
                        z3="2.2662012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.9151372"
                        y3="-0.0519016"
                        z3="0.41385"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.0821894"
                        y3="-0.9763974"
                        z3="-0.1629579"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.2445358"
                        y3="0.7418673"
                        z3="-0.2781697"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.4682376"
                        y3="-0.0650145"
                        z3="1.3577229"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.8673701"
                        y3="1.4346625"
                        z3="-0.0576181"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.683462"
                        y3="0.5111195"
                        z3="-1.0429291"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4760925"
                        y3="0.1365208"
                        z3="-1.1831049"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.250843"
                        y3="-0.9313371"
                        z3="-2.1821639"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.910746"
                        y3="-0.7519624"
                        z3="-3.039704"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.205303"
                        y3="-0.9455228"
                        z3="-2.5062801"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.5242966"
                        y3="-1.9039936"
                        z3="-1.7485975"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.5504265"
                        y3="0.7178616"
                        z3="-0.3591701"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.7737877"
                        y3="1.5249276"
                        z3="0.3294604"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8772858"
                        y3="0.0605657"
                        z3="1.4251025"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8422447"
                        y3="-0.540242"
                        z3="1.9305808"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a20" 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/C6H10O4.2H/c1-5(2)10(8)4-6(3)9-7;;/h4H,1-3H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,15,19,3,14,12,1,13,2;21;22/E:(1,2);;/CRV:4.3,5.3,6.3,7.1,8.1,10.3;;/rA:22nO1O3C3CHHHCHHHO1OC3CHHHC3HH0H0/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s2s14;s19;;;/rC:-1.4519,.2418,-1.6322;-.7996,.3216,-.4388;-1.4925,.1122,.6315;-.779,.0767,1.8962;.2294,-.3469,1.7341;-1.3639,-.4667,2.647;-.5944,1.1001,2.2662;-2.9151,-.0519,.4138;-3.0822,-.9764,-.163;-3.2445,.7419,-.2782;-3.4682,-.065,1.3577;2.8674,1.4347,-.0576;2.6835,.5111,-1.0429;1.4761,.1365,-1.1831;1.2508,-.9313,-2.1822;1.9107,-.752,-3.0397;.2053,-.9455,-2.5063;1.5243,-1.904,-1.7486;.5504,.7179,-.3592;.7738,1.5249,.3295;2.8773,.0606,1.4251;2.8422,-.5402,1.9306;</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">-1405960.847190175</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
