<?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="-1.6643667"
                        y3="1.1226877"
                        z3="0.642517"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.238292"
                        y3="1.8758715"
                        z3="-0.4495486"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7715947"
                        y3="1.496929"
                        z3="-1.6681521"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4133514"
                        y3="0.4243887"
                        z3="0.3372869"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0964217"
                        y3="-0.8062077"
                        z3="-0.2458887"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1587061"
                        y3="1.6966622"
                        z3="-0.4414025"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.4876777"
                        y3="1.6866802"
                        z3="-1.4865031"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.3607126"
                        y3="-0.2063348"
                        z3="-0.2508879"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.6011833"
                        y3="2.5461618"
                        z3="0.0952147"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8498765"
                        y3="0.6083364"
                        z3="1.7525669"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.0576109"
                        y3="-0.3223982"
                        z3="2.2878612"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0012878"
                        y3="1.1193599"
                        z3="2.2254269"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.7350078"
                        y3="1.2562867"
                        z3="1.8070384"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0715736"
                        y3="-2.0411802"
                        z3="0.5650668"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.7130717"
                        y3="-2.0234442"
                        z3="1.4502642"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.2838012"
                        y3="-2.9281806"
                        z3="-0.0420784"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.9741852"
                        y3="-2.102739"
                        z3="0.9104523"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4379599"
                        y3="-0.8853953"
                        z3="-1.609577"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2417391"
                        y3="-0.4488966"
                        z3="-2.3527303"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3146923"
                        y3="-0.1514131"
                        z3="-1.6351016"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.6709308"
                        y3="-1.9171746"
                        z3="-1.8918253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" 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/C6H12O3/c1-5(2)6(3,10-5)4-9(7)8/h4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,10,6,5,4,1,3,2,8/E:(1,2)(7,8)/CRV:7.1,8.1,9.3,10.2/rA:21nO1O3O1CCCHH2HCHHHCHHHCHHH/rB:s1;s2;;s4;s2s4;s6;s4s5;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.6644,1.1227,.6425;-1.2383,1.8759,-.4495;-1.7716,1.4969,-1.6682;.4134,.4244,.3373;.0964,-.8062,-.2459;.1587,1.6967,-.4414;.4877,1.6867,-1.4865;1.3607,-.2063,-.2509;.6012,2.5462,.0952;.8499,.6083,1.7526;1.0576,-.3224,2.2879;.0013,1.1194,2.2254;1.735,1.2563,1.807;.0716,-2.0412,.5651;.7131,-2.0234,1.4503;.2838,-2.9282,-.0421;-.9742,-2.1027,.9105;-.438,-.8854,-1.6096;.2417,-.4489,-2.3527;-1.3147,-.1514,-1.6351;-.6709,-1.9172,-1.8918;</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="-1.6643667"
                        y3="1.1226877"
                        z3="0.642517"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.238292"
                        y3="1.8758715"
                        z3="-0.4495486"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7715947"
                        y3="1.496929"
                        z3="-1.6681521"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4133514"
                        y3="0.4243887"
                        z3="0.3372869"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0964217"
                        y3="-0.8062077"
                        z3="-0.2458887"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1587061"
                        y3="1.6966622"
                        z3="-0.4414025"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.4876777"
                        y3="1.6866802"
                        z3="-1.4865031"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.3607126"
                        y3="-0.2063348"
                        z3="-0.2508879"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.6011833"
                        y3="2.5461618"
                        z3="0.0952147"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8498765"
                        y3="0.6083364"
                        z3="1.7525669"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.0576109"
                        y3="-0.3223982"
                        z3="2.2878612"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0012878"
                        y3="1.1193599"
                        z3="2.2254269"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.7350078"
                        y3="1.2562867"
                        z3="1.8070384"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0715736"
                        y3="-2.0411802"
                        z3="0.5650668"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.7130717"
                        y3="-2.0234442"
                        z3="1.4502642"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.2838012"
                        y3="-2.9281806"
                        z3="-0.0420784"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.9741852"
                        y3="-2.102739"
                        z3="0.9104523"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4379599"
                        y3="-0.8853953"
                        z3="-1.609577"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2417391"
                        y3="-0.4488966"
                        z3="-2.3527303"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3146923"
                        y3="-0.1514131"
                        z3="-1.6351016"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.6709308"
                        y3="-1.9171746"
                        z3="-1.8918253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" 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/C6H12O3/c1-5(2)6(3,10-5)4-9(7)8/h4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,10,6,5,4,1,3,2,8/E:(1,2)(7,8)/CRV:7.1,8.1,9.3,10.2/rA:21nO1O3O1CCCHH2HCHHHCHHHCHHH/rB:s1;s2;;s4;s2s4;s6;s4s5;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.6644,1.1227,.6425;-1.2383,1.8759,-.4495;-1.7716,1.4969,-1.6682;.4134,.4244,.3373;.0964,-.8062,-.2459;.1587,1.6967,-.4414;.4877,1.6867,-1.4865;1.3607,-.2063,-.2509;.6012,2.5462,.0952;.8499,.6083,1.7526;1.0576,-.3224,2.2879;.0013,1.1194,2.2254;1.735,1.2563,1.807;.0716,-2.0412,.5651;.7131,-2.0234,1.4503;.2838,-2.9282,-.0421;-.9742,-2.1027,.9105;-.438,-.8854,-1.6096;.2417,-.4489,-2.3527;-1.3147,-.1514,-1.6351;-.6709,-1.9172,-1.8918;</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">-1208904.9945344424</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
