<?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="0.1407833"
                        y3="-0.4380247"
                        z3="-0.0686753"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.5260256"
                        y3="0.3904263"
                        z3="-1.0564582"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1398998"
                        y3="-0.169308"
                        z3="1.3801415"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.1980748"
                        y3="-1.0318211"
                        z3="2.0493466"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3644899"
                        y3="-1.8644099"
                        z3="-0.4823138"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.9779789"
                        y3="-1.9148882"
                        z3="-1.3927356"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.5913888"
                        y3="-2.3659203"
                        z3="-0.6882605"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.8814845"
                        y3="-2.4240136"
                        z3="0.3095476"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1781862"
                        y3="0.1989583"
                        z3="0.8084906"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.0502289"
                        y3="-0.4046359"
                        z3="1.0733901"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.834543"
                        y3="0.6371848"
                        z3="1.6280793"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.3965263"
                        y3="1.2594129"
                        z3="0.659845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.0618374"
                        y3="1.7461303"
                        z3="-1.0508044"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.9125901"
                        y3="1.8583716"
                        z3="-0.354103"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.4259251"
                        y3="2.0281169"
                        z3="-2.0495015"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2993932"
                        y3="2.4944206"
                        z3="-0.7659885"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="C6H10">
                  <atomArray count="6 10" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0642</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H10/c1-3-6(2)4-5-6/h4-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,5,2,3,9,1/E:(4,5)/CRV:3.2/rA:16nCC2CHCHHHCHHHCHHH/rB:s1;s1;s3;s1;s5;s5;s5;s1s3;s9;s3;s9;s2;s13;s13;s13;/rC:.1408,-.438,-.0687;-.526,.3904,-1.0565;-.1399,-.1693,1.3801;-.1981,-1.0318,2.0493;.3645,-1.8644,-.4823;.978,-1.9149,-1.3927;-.5914,-2.3659,-.6883;.8815,-2.424,.3095;1.1782,.199,.8085;2.0502,-.4046,1.0734;-.8345,.6372,1.6281;1.3965,1.2594,.6598;-1.0618,1.7461,-1.0508;-1.9126,1.8584,-.3541;-1.4259,2.0281,-2.0495;-.2994,2.4944,-.766;</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">3</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="0.1407833"
                        y3="-0.4380247"
                        z3="-0.0686753"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.5260256"
                        y3="0.3904263"
                        z3="-1.0564582"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1398998"
                        y3="-0.169308"
                        z3="1.3801415"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.1980748"
                        y3="-1.0318211"
                        z3="2.0493466"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3644899"
                        y3="-1.8644099"
                        z3="-0.4823138"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.9779789"
                        y3="-1.9148882"
                        z3="-1.3927356"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.5913888"
                        y3="-2.3659203"
                        z3="-0.6882605"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.8814845"
                        y3="-2.4240136"
                        z3="0.3095476"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1781862"
                        y3="0.1989583"
                        z3="0.8084906"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.0502289"
                        y3="-0.4046359"
                        z3="1.0733901"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.834543"
                        y3="0.6371848"
                        z3="1.6280793"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.3965263"
                        y3="1.2594129"
                        z3="0.659845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.0618374"
                        y3="1.7461303"
                        z3="-1.0508044"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.9125901"
                        y3="1.8583716"
                        z3="-0.354103"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.4259251"
                        y3="2.0281169"
                        z3="-2.0495015"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2993932"
                        y3="2.4944206"
                        z3="-0.7659885"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="C6H10">
                  <atomArray count="6 10" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0642</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H10/c1-3-6(2)4-5-6/h4-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,5,2,3,9,1/E:(4,5)/CRV:3.2/rA:16nCC2CHCHHHCHHHCHHH/rB:s1;s1;s3;s1;s5;s5;s5;s1s3;s9;s3;s9;s2;s13;s13;s13;/rC:.1408,-.438,-.0687;-.526,.3904,-1.0565;-.1399,-.1693,1.3801;-.1981,-1.0318,2.0493;.3645,-1.8644,-.4823;.978,-1.9149,-1.3927;-.5914,-2.3659,-.6883;.8815,-2.424,.3095;1.1782,.199,.8085;2.0502,-.4046,1.0734;-.8345,.6372,1.6281;1.3965,1.2594,.6598;-1.0618,1.7461,-1.0508;-1.9126,1.8584,-.3541;-1.4259,2.0281,-2.0495;-.2994,2.4944,-.766;</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">-614504.8284410123</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
