<?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="-1.4179726"
                        y3="-1.4916873"
                        z3="-1.4956844"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6140539"
                        y3="-0.3060922"
                        z3="-0.9736144"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2951017"
                        y3="-0.509789"
                        z3="0.24605"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2990975"
                        y3="0.3354928"
                        z3="0.9478374"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4824744"
                        y3="-0.1404959"
                        z3="-0.4439535"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4028821"
                        y3="1.6402973"
                        z3="1.0949283"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.1262379"
                        y3="2.444229"
                        z3="0.5639776"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.4738142"
                        y3="1.9193758"
                        z3="2.1528186"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4193327"
                        y3="1.5654616"
                        z3="0.6866599"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7519319"
                        y3="-0.3468717"
                        z3="1.9906672"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.2973851"
                        y3="-1.2884734"
                        z3="1.8834887"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.6290908"
                        y3="-1.4042601"
                        z3="0.0460028"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5930995"
                        y3="0.0203313"
                        z3="3.0066098"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5303832"
                        y3="-1.5141141"
                        z3="-0.7615808"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.2731053"
                        y3="-2.2560523"
                        z3="-0.0070477"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.5980201"
                        y3="-1.0232574"
                        z3="-0.3467488"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.8207519"
                        y3="-1.8347428"
                        z3="-1.760693"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8238753"
                        y3="0.853895"
                        z3="-1.4990129"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5806431"
                        y3="1.5768447"
                        z3="-1.165246"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0936885"
                        y3="1.4024977"
                        z3="-1.7515268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1689311"
                        y3="0.3574106"
                        z3="-2.4139321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" 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 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H11.HO3/c1-5(2)6(3)4-7-6;1-3-2/h1,4H2,2-3H3;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,18,14,4,5,16;3,1,2/CRV:1.3,5.3,7.2;2.1/rA:21nO1OOC3CCHHHC3HHHCHH2HCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s3;s10;s5;s14;s5s14;s14;s5;s18;s18;s18;/rC:-1.418,-1.4917,-1.4957;-1.6141,-.3061,-.9736;-2.2951,-.5098,.246;.2991,.3355,.9478;.4825,-.1405,-.444;-.4029,1.6403,1.0949;.1262,2.4442,.564;-.4738,1.9194,2.1528;-1.4193,1.5655,.6867;.7519,-.3469,1.9907;1.2974,-1.2885,1.8835;-2.6291,-1.4043,.046;.5931,.0203,3.0066;.5304,-1.5141,-.7616;.2731,-2.2561,-.007;1.598,-1.0233,-.3467;.8208,-1.8347,-1.7607;.8239,.8539,-1.499;1.5806,1.5768,-1.1652;-.0937,1.4025,-1.7515;1.1689,.3574,-2.4139;</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="-1.4179726"
                        y3="-1.4916873"
                        z3="-1.4956844"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6140539"
                        y3="-0.3060922"
                        z3="-0.9736144"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2951017"
                        y3="-0.509789"
                        z3="0.24605"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2990975"
                        y3="0.3354928"
                        z3="0.9478374"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4824744"
                        y3="-0.1404959"
                        z3="-0.4439535"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4028821"
                        y3="1.6402973"
                        z3="1.0949283"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.1262379"
                        y3="2.444229"
                        z3="0.5639776"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.4738142"
                        y3="1.9193758"
                        z3="2.1528186"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4193327"
                        y3="1.5654616"
                        z3="0.6866599"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7519319"
                        y3="-0.3468717"
                        z3="1.9906672"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.2973851"
                        y3="-1.2884734"
                        z3="1.8834887"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.6290908"
                        y3="-1.4042601"
                        z3="0.0460028"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5930995"
                        y3="0.0203313"
                        z3="3.0066098"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5303832"
                        y3="-1.5141141"
                        z3="-0.7615808"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.2731053"
                        y3="-2.2560523"
                        z3="-0.0070477"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.5980201"
                        y3="-1.0232574"
                        z3="-0.3467488"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.8207519"
                        y3="-1.8347428"
                        z3="-1.760693"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8238753"
                        y3="0.853895"
                        z3="-1.4990129"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5806431"
                        y3="1.5768447"
                        z3="-1.165246"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0936885"
                        y3="1.4024977"
                        z3="-1.7515268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1689311"
                        y3="0.3574106"
                        z3="-2.4139321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" 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 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H11.HO3/c1-5(2)6(3)4-7-6;1-3-2/h1,4H2,2-3H3;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,18,14,4,5,16;3,1,2/CRV:1.3,5.3,7.2;2.1/rA:21nO1OOC3CCHHHC3HHHCHH2HCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s3;s10;s5;s14;s5s14;s14;s5;s18;s18;s18;/rC:-1.418,-1.4917,-1.4957;-1.6141,-.3061,-.9736;-2.2951,-.5098,.246;.2991,.3355,.9478;.4825,-.1405,-.444;-.4029,1.6403,1.0949;.1262,2.4442,.564;-.4738,1.9194,2.1528;-1.4193,1.5655,.6867;.7519,-.3469,1.9907;1.2974,-1.2885,1.8835;-2.6291,-1.4043,.046;.5931,.0203,3.0066;.5304,-1.5141,-.7616;.2731,-2.2561,-.007;1.598,-1.0233,-.3467;.8208,-1.8347,-1.7607;.8239,.8539,-1.499;1.5806,1.5768,-1.1652;-.0937,1.4025,-1.7515;1.1689,.3574,-2.4139;</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">-1209007.3245556946</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
