<?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="C"
                        id="a1"
                        x3="0.1405017"
                        y3="0.2350152"
                        z3="0.1943963"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.1142223"
                        y3="-0.2112759"
                        z3="0.2067816"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2848404"
                        y3="-0.1012421"
                        z3="0.9489678"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.6665709"
                        y3="-1.6588545"
                        z3="1.7208432"/>
                  <atom elementType="H"
                        id="a5"
                        x3="1.5962551"
                        y3="0.7956803"
                        z3="1.5276432"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7991975"
                        y3="1.1831164"
                        z3="-0.7812008"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.5608978"
                        y3="2.2305994"
                        z3="-0.5527438"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.4799627"
                        y3="0.92891"
                        z3="-1.799995"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.8994642"
                        y3="1.0541183"
                        z3="-0.7704949"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1517914"
                        y3="0.2509199"
                        z3="-0.7526212"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.5685933"
                        y3="-0.6018213"
                        z3="-1.3111999"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.7640782"
                        y3="0.9762354"
                        z3="-1.4787095"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.9949369"
                        y3="0.72279"
                        z3="-0.2243884"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5407673"
                        y3="-1.1752789"
                        z3="1.2582879"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1900745"
                        y3="-1.9560672"
                        z3="0.8345722"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.1140348"
                        y3="-0.6837596"
                        z3="2.0603218"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.7152615"
                        y3="-0.3673779"
                        z3="-0.3192176"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0266074"
                        y3="-0.6658206"
                        z3="0.3118016"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.6020812"
                        y3="-0.955887"
                        z3="-1.0730446"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O">
                  <atomArray count="6 12 1" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.0636</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H10.H2O/c1-5(2)6(3)4;/h1H,2-4H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,6,10,14,1,2;17/E:(3,4);/CRV:1.2,5.3,6.3;/rA:19nC3C3C2HHCHHHCHHHCHHOHH/rB:s1;s1;;s3;s1;s6;s6;s6;s2;s10;s10;s10;s2s4;s14;s14;;s17;s17;/rC:.1405,.235,.1944;-1.1142,-.2113,.2068;1.2848,-.1012,.949;-.6666,-1.6589,1.7208;1.5963,.7957,1.5276;.7992,1.1831,-.7812;.5609,2.2306,-.5527;.48,.9289,-1.8;1.8995,1.0541,-.7705;-2.1518,.2509,-.7526;-2.5686,-.6018,-1.3112;-1.7641,.9762,-1.4787;-2.9949,.7228,-.2244;-1.5408,-1.1753,1.2583;-2.1901,-1.9561,.8346;-2.114,-.6838,2.0603;3.7153,-.3674,-.3192;3.0266,-.6658,.3118;3.6021,-.9559,-1.073;</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="C"
                        id="a1"
                        x3="0.1405017"
                        y3="0.2350152"
                        z3="0.1943963"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.1142223"
                        y3="-0.2112759"
                        z3="0.2067816"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2848404"
                        y3="-0.1012421"
                        z3="0.9489678"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.6665709"
                        y3="-1.6588545"
                        z3="1.7208432"/>
                  <atom elementType="H"
                        id="a5"
                        x3="1.5962551"
                        y3="0.7956803"
                        z3="1.5276432"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7991975"
                        y3="1.1831164"
                        z3="-0.7812008"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.5608978"
                        y3="2.2305994"
                        z3="-0.5527438"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.4799627"
                        y3="0.92891"
                        z3="-1.799995"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.8994642"
                        y3="1.0541183"
                        z3="-0.7704949"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1517914"
                        y3="0.2509199"
                        z3="-0.7526212"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.5685933"
                        y3="-0.6018213"
                        z3="-1.3111999"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.7640782"
                        y3="0.9762354"
                        z3="-1.4787095"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.9949369"
                        y3="0.72279"
                        z3="-0.2243884"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5407673"
                        y3="-1.1752789"
                        z3="1.2582879"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1900745"
                        y3="-1.9560672"
                        z3="0.8345722"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.1140348"
                        y3="-0.6837596"
                        z3="2.0603218"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.7152615"
                        y3="-0.3673779"
                        z3="-0.3192176"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0266074"
                        y3="-0.6658206"
                        z3="0.3118016"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.6020812"
                        y3="-0.955887"
                        z3="-1.0730446"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O">
                  <atomArray count="6 12 1" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.0636</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H10.H2O/c1-5(2)6(3)4;/h1H,2-4H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,6,10,14,1,2;17/E:(3,4);/CRV:1.2,5.3,6.3;/rA:19nC3C3C2HHCHHHCHHHCHHOHH/rB:s1;s1;;s3;s1;s6;s6;s6;s2;s10;s10;s10;s2s4;s14;s14;;s17;s17;/rC:.1405,.235,.1944;-1.1142,-.2113,.2068;1.2848,-.1012,.949;-.6666,-1.6589,1.7208;1.5963,.7957,1.5276;.7992,1.1831,-.7812;.5609,2.2306,-.5527;.48,.9289,-1.8;1.8995,1.0541,-.7705;-2.1518,.2509,-.7526;-2.5686,-.6018,-1.3112;-1.7641,.9762,-1.4787;-2.9949,.7228,-.2244;-1.5408,-1.1753,1.2583;-2.1901,-1.9561,.8346;-2.114,-.6838,2.0603;3.7153,-.3674,-.3192;3.0266,-.6658,.3118;3.6021,-.9559,-1.073;</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">-814961.8413624557</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
