<?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">5.0.2</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>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.58607"
                        y3="2.025712"
                        z3="0.416489"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.778447"
                        y3="0.78646"
                        z3="2.099156"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.179223"
                        y3="3.147783"
                        z3="-1.386265"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2880"
                        y3="-1.485699"
                        z3="-0.002583"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.310143"
                        y3="-1.553229"
                        z3="1.083847"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.072855"
                        y3="-0.237216"
                        z3="0.372287"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.171903"
                        y3="-1.61343"
                        z3="0.36572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.595907"
                        y3="-2.0598"
                        z3="-1.365271"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.608512"
                        y3="-2.252308"
                        z3="0.937708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.412428"
                        y3="0.877097"
                        z3="1.078616"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.61716"
                        y3="-2.185628"
                        z3="1.808732"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.887074"
                        y3="-2.951092"
                        z3="1.589478"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.581925"
                        y3="-1.355012"
                        z3="3.055849"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.75858"
                        y3="3.132935"
                        z3="0.789264"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.572823"
                        y3="3.001033"
                        z3="0.13741"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.641391"
                        y3="2.121818"
                        z3="0.499341"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.966851"
                        y3="3.594335"
                        z3="-1.014155"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.583256"
                        y3="2.245274"
                        z3="-0.464264"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.855502"
                        y3="1.513622"
                        z3="-0.719033"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.599996"
                        y3="0.104551"
                        z3="-1.203567"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.925446"
                        y3="-0.117891"
                        z3="-2.401574"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.000566"
                        y3="-0.991821"
                        z3="-0.451019"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.658998"
                        y3="-1.406565"
                        z3="-2.833668"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.736506"
                        y3="-2.285214"
                        z3="-0.882081"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.063393"
                        y3="-2.496437"
                        z3="-2.073767"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.882261"
                        y3="-1.578182"
                        z3="2.081631"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.820656"
                        y3="0.064932"
                        z3="-0.351796"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.37961"
                        y3="-1.292132"
                        z3="1.383161"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.479375"
                        y3="-2.657121"
                        z3="0.278754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.80358"
                        y3="-1.031723"
                        z3="-0.308938"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.417598"
                        y3="-3.137038"
                        z3="-1.379495"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.625465"
                        y3="-1.887205"
                        z3="-1.678452"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.944375"
                        y3="-1.608828"
                        z3="-2.115625"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.737954"
                        y3="-2.875206"
                        z3="0.057838"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.869929"
                        y3="-3.516099"
                        z3="0.658103"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.749882"
                        y3="-2.280842"
                        z3="1.560187"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.069239"
                        y3="-3.65563"
                        z3="2.405087"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.663509"
                        y3="-0.782107"
                        z3="3.166077"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.698253"
                        y3="-1.980746"
                        z3="3.944415"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.414581"
                        y3="-0.647126"
                        z3="3.066206"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.674452"
                        y3="3.207538"
                        z3="1.873926"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.281464"
                        y3="4.016914"
                        z3="0.425698"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.679652"
                        y3="1.463801"
                        z3="1.351273"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.500676"
                        y3="4.326427"
                        z3="-1.653916"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.446675"
                        y3="1.48283"
                        z3="0.198318"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.452176"
                        y3="2.063064"
                        z3="-1.451343"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.600381"
                        y3="0.725647"
                        z3="-2.998861"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.522217"
                        y3="-0.836088"
                        z3="0.485858"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.134316"
                        y3="-1.561942"
                        z3="-3.767496"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.054416"
                        y3="-3.127109"
                        z3="-0.281099"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.854181"
                        y3="-3.503121"
                        z3="-2.410671"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.5861,2.0257,.4165;-.7784,.7865,2.0992;2.1792,3.1478,-1.3863;-1.288,-1.4857,-.0026;-2.3101,-1.5532,1.0838;-2.0729,-.2372,.3723;.1719,-1.6134,.3657;-1.5959,-2.0598,-1.3653;-3.6085,-2.2523,.9377;-1.4124,.8771,1.0786;-4.6172,-2.1856,1.8087;-5.8871,-2.9511,1.5895;-4.5819,-1.355,3.0558;-.7586,3.1329,.7893;.5728,3.001,.1374;1.6414,2.1218,.4993;.9669,3.5943,-1.0142;2.5833,2.2453,-.4643;3.8555,1.5136,-.719;3.6,.1046,-1.2036;2.9254,-.1179,-2.4016;4.0006,-.9918,-.451;2.659,-1.4066,-2.8337;3.7365,-2.2852,-.8821;3.0634,-2.4964,-2.0738;-1.8823,-1.5782,2.0816;-2.8207,.0649,-.3518;.3796,-1.2921,1.3832;.4794,-2.6571,.2788;.8036,-1.0317,-.3089;-1.4176,-3.137,-1.3795;-2.6255,-1.8872,-1.6785;-.9444,-1.6088,-2.1156;-3.738,-2.8752,.0578;-5.8699,-3.5161,.6581;-6.7499,-2.2808,1.5602;-6.0692,-3.6556,2.4051;-3.6635,-.7821,3.1661;-4.6983,-1.9807,3.9444;-5.4146,-.6471,3.0662;-.6745,3.2075,1.8739;-1.2815,4.0169,.4257;1.6797,1.4638,1.3513;.5007,4.3264,-1.6539;4.4467,1.4828,.1983;4.4522,2.0631,-1.4513;2.6004,.7256,-2.9989;4.5222,-.8361,.4859;2.1343,-1.5619,-3.7675;4.0544,-3.1271,-.2811;2.8542,-3.5031,-2.4107;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1511</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2182.6907003023 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.397e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.322 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.279 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.607 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.58606991"
                                 y3="2.02571163"
                                 z3="0.41648883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.77844689"
                                 y3="0.7864595"
                                 z3="2.09915616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.17922336"
                                 y3="3.14778255"
                                 z3="-1.38626532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.28799993"
                                 y3="-1.48569911"
                                 z3="-0.00258265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.31014277"
                                 y3="-1.5532287"
                                 z3="1.08384654">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.07285452"
                                 y3="-0.23721647"
                                 z3="0.3722872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.17190278"
                                 y3="-1.61342956"
                                 z3="0.36571954">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.59590694"
                                 y3="-2.05979959"
                                 z3="-1.36527114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.6085117"
                                 y3="-2.25230807"
                                 z3="0.93770755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.41242801"
                                 y3="0.87709686"
                                 z3="1.07861615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.61716035"
                                 y3="-2.18562834"
                                 z3="1.80873168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.88707416"
                                 y3="-2.95109236"
                                 z3="1.58947795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.58192548"
                                 y3="-1.35501203"
                                 z3="3.05584898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.75857977"
                                 y3="3.13293471"
                                 z3="0.78926439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.57282328"
                                 y3="3.00103346"
                                 z3="0.13741045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.64139063"
                                 y3="2.12181751"
                                 z3="0.499341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.96685123"
                                 y3="3.59433538"
                                 z3="-1.0141548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.58325616"
                                 y3="2.24527387"
                                 z3="-0.46426352">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.8555016"
                                 y3="1.51362233"
                                 z3="-0.71903284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.59999627"
                                 y3="0.104551"
                                 z3="-1.20356725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.92544623"
                                 y3="-0.11789139"
                                 z3="-2.40157434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.00056611"
                                 y3="-0.99182135"
                                 z3="-0.45101868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.65899763"
                                 y3="-1.40656532"
                                 z3="-2.83366827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.73650649"
                                 y3="-2.28521375"
                                 z3="-0.88208073">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.06339345"
                                 y3="-2.49643707"
                                 z3="-2.07376721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.88226089"
                                 y3="-1.57818239"
                                 z3="2.08163118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.82065632"
                                 y3="0.06493174"
                                 z3="-0.35179564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.37960973"
                                 y3="-1.29213214"
                                 z3="1.38316051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.47937467"
                                 y3="-2.65712056"
                                 z3="0.27875387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.80357976"
                                 y3="-1.03172287"
                                 z3="-0.30893842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.41759797"
                                 y3="-3.13703808"
                                 z3="-1.37949478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.62546484"
                                 y3="-1.88720505"
                                 z3="-1.67845226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.9443753"
                                 y3="-1.60882778"
                                 z3="-2.11562468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.7379543"
                                 y3="-2.87520618"
                                 z3="0.0578378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.86992909"
                                 y3="-3.51609863"
                                 z3="0.6581027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.74988248"
                                 y3="-2.28084229"
                                 z3="1.56018662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.06923875"
                                 y3="-3.65562954"
                                 z3="2.40508688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.66350856"
                                 y3="-0.78210717"
                                 z3="3.16607677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.69825281"
                                 y3="-1.9807457"
                                 z3="3.94441491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.4145807"
                                 y3="-0.64712574"
                                 z3="3.06620612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.67445213"
                                 y3="3.20753788"
                                 z3="1.87392626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.28146381"
                                 y3="4.01691435"
                                 z3="0.42569768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.67965184"
                                 y3="1.46380088"
                                 z3="1.35127258">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.50067575"
                                 y3="4.32642668"
                                 z3="-1.65391624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.44667454"
                                 y3="1.48283042"
                                 z3="0.19831752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.45217606"
                                 y3="2.06306439"
                                 z3="-1.4513426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.60038111"
                                 y3="0.72564657"
                                 z3="-2.9988613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.52221729"
                                 y3="-0.83608849"
                                 z3="0.48585837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.13431623"
                                 y3="-1.56194168"
                                 z3="-3.76749634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.05441605"
                                 y3="-3.12710893"
                                 z3="-0.28109864">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.85418056"
                                 y3="-3.50312052"
                                 z3="-2.41067088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.5861,2.0257,.4165;-.7784,.7865,2.0992;2.1792,3.1478,-1.3863;-1.288,-1.4857,-.0026;-2.3101,-1.5532,1.0838;-2.0729,-.2372,.3723;.1719,-1.6134,.3657;-1.5959,-2.0598,-1.3653;-3.6085,-2.2523,.9377;-1.4124,.8771,1.0786;-4.6172,-2.1856,1.8087;-5.8871,-2.9511,1.5895;-4.5819,-1.355,3.0558;-.7586,3.1329,.7893;.5728,3.001,.1374;1.6414,2.1218,.4993;.9669,3.5943,-1.0142;2.5833,2.2453,-.4643;3.8555,1.5136,-.719;3.6,.1046,-1.2036;2.9254,-.1179,-2.4016;4.0006,-.9918,-.451;2.659,-1.4066,-2.8337;3.7365,-2.2852,-.8821;3.0634,-2.4964,-2.0738;-1.8823,-1.5782,2.0816;-2.8207,.0649,-.3518;.3796,-1.2921,1.3832;.4794,-2.6571,.2788;.8036,-1.0317,-.3089;-1.4176,-3.137,-1.3795;-2.6255,-1.8872,-1.6785;-.9444,-1.6088,-2.1156;-3.738,-2.8752,.0578;-5.8699,-3.5161,.6581;-6.7499,-2.2808,1.5602;-6.0692,-3.6556,2.4051;-3.6635,-.7821,3.1661;-4.6983,-1.9807,3.9444;-5.4146,-.6471,3.0662;-.6745,3.2075,1.8739;-1.2815,4.0169,.4257;1.6797,1.4638,1.3513;.5007,4.3264,-1.6539;4.4467,1.4828,.1983;4.4522,2.0631,-1.4513;2.6004,.7256,-2.9989;4.5222,-.8361,.4859;2.1343,-1.5619,-3.7675;4.0544,-3.1271,-.2811;2.8542,-3.5031,-2.4107;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </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="-1.58607"
                        y3="2.025712"
                        z3="0.416489"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.778447"
                        y3="0.78646"
                        z3="2.099156"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.179223"
                        y3="3.147783"
                        z3="-1.386265"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2880"
                        y3="-1.485699"
                        z3="-0.002583"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.310143"
                        y3="-1.553229"
                        z3="1.083847"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.072855"
                        y3="-0.237216"
                        z3="0.372287"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.171903"
                        y3="-1.61343"
                        z3="0.36572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.595907"
                        y3="-2.0598"
                        z3="-1.365271"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.608512"
                        y3="-2.252308"
                        z3="0.937708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.412428"
                        y3="0.877097"
                        z3="1.078616"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.61716"
                        y3="-2.185628"
                        z3="1.808732"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.887074"
                        y3="-2.951092"
                        z3="1.589478"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.581925"
                        y3="-1.355012"
                        z3="3.055849"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.75858"
                        y3="3.132935"
                        z3="0.789264"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.572823"
                        y3="3.001033"
                        z3="0.13741"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.641391"
                        y3="2.121818"
                        z3="0.499341"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.966851"
                        y3="3.594335"
                        z3="-1.014155"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.583256"
                        y3="2.245274"
                        z3="-0.464264"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.855502"
                        y3="1.513622"
                        z3="-0.719033"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.599996"
                        y3="0.104551"
                        z3="-1.203567"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.925446"
                        y3="-0.117891"
                        z3="-2.401574"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.000566"
                        y3="-0.991821"
                        z3="-0.451019"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.658998"
                        y3="-1.406565"
                        z3="-2.833668"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.736506"
                        y3="-2.285214"
                        z3="-0.882081"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.063393"
                        y3="-2.496437"
                        z3="-2.073767"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.882261"
                        y3="-1.578182"
                        z3="2.081631"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.820656"
                        y3="0.064932"
                        z3="-0.351796"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.37961"
                        y3="-1.292132"
                        z3="1.383161"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.479375"
                        y3="-2.657121"
                        z3="0.278754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.80358"
                        y3="-1.031723"
                        z3="-0.308938"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.417598"
                        y3="-3.137038"
                        z3="-1.379495"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.625465"
                        y3="-1.887205"
                        z3="-1.678452"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.944375"
                        y3="-1.608828"
                        z3="-2.115625"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.737954"
                        y3="-2.875206"
                        z3="0.057838"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.869929"
                        y3="-3.516099"
                        z3="0.658103"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.749882"
                        y3="-2.280842"
                        z3="1.560187"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.069239"
                        y3="-3.65563"
                        z3="2.405087"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.663509"
                        y3="-0.782107"
                        z3="3.166077"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.698253"
                        y3="-1.980746"
                        z3="3.944415"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.414581"
                        y3="-0.647126"
                        z3="3.066206"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.674452"
                        y3="3.207538"
                        z3="1.873926"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.281464"
                        y3="4.016914"
                        z3="0.425698"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.679652"
                        y3="1.463801"
                        z3="1.351273"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.500676"
                        y3="4.326427"
                        z3="-1.653916"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.446675"
                        y3="1.48283"
                        z3="0.198318"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.452176"
                        y3="2.063064"
                        z3="-1.451343"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.600381"
                        y3="0.725647"
                        z3="-2.998861"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.522217"
                        y3="-0.836088"
                        z3="0.485858"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.134316"
                        y3="-1.561942"
                        z3="-3.767496"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.054416"
                        y3="-3.127109"
                        z3="-0.281099"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.854181"
                        y3="-3.503121"
                        z3="-2.410671"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000160894311</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000321788621</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.467018237132</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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18.0883 18.1600 18.3111 18.3443 18.6775 18.8359 18.9169 18.9857 19.1944 19.2965 19.4300 19.6262 19.7686 19.8755 19.9680 20.3113 20.3155 20.4959 20.5119 20.7033 20.9591 21.0167 21.0819 21.1267 21.4600 21.6162 21.7088 21.8069 21.9616 21.9693 22.1084 22.3446 22.4331 22.5138 22.7524 22.9008 23.0111 23.1454 23.3238 23.5344 23.7235 23.9222 23.9869 24.0851 24.3410 24.5328 24.8331 25.0326 25.1399 25.2876 25.3663 25.6271 25.6916 25.7504 25.8008 26.0305 26.0429 26.2856 26.3091 26.5781 26.8891 27.1097 27.1592 27.3215 27.3475 27.4636 27.7558 27.9071 27.9493 28.0529 28.3129 28.3596 28.4883 28.5838 28.7885 28.8329 28.8432 29.0368 29.0737 29.2723 29.3648 29.4830 29.6307 29.6780 29.8566 29.9630 30.1307 30.2034 30.3888 30.5542 30.5971 30.7610 30.8398 31.0288 31.2460 31.2846 31.4606 31.6260 31.7045 31.8371 31.9950 32.0577 32.1609 32.3150 32.3891 32.4682 32.6560 32.8656 32.8733 33.0002 33.1812 33.2499 33.3358 33.5287 33.6030 33.6905 34.0024 34.1234 34.2623 34.3751 34.5713 34.8528 34.9759 35.0468 35.1467 35.2385 35.3807 35.4122 35.5713 35.7781 35.9897 36.0947 36.2415 36.2983 36.5333 36.6120 36.7692 36.9098 37.0455 37.1459 37.4414 37.5232 37.5522 37.7052 37.8304 38.0115 38.1274 38.2656 38.3685 38.4465 38.6135 38.6515 38.7406 39.0687 39.1962 39.2187 39.2809 39.4930 39.6318 39.6651 39.7564 39.8103 40.0684 40.3156 40.3512 40.6176 40.7298 41.0208 41.0769 41.1627 41.3393 41.5160 41.6734 41.7542 41.8706 41.9077 42.0517 42.2526 42.3235 42.4160 42.5484 42.6997 42.8082 42.8820 43.1306 43.2229 43.3570 43.5933 43.7634 43.7976 43.8625 43.9516 44.1430 44.2046 44.4140 44.5383 44.6589 44.8209 44.8484 45.0572 45.1284 45.1604 45.3452 45.5503 45.6350 45.8671 45.9873 46.1243 46.2003 46.3897 46.5344 46.6457 46.7915 46.9851 47.1440 47.2195 47.3480 47.4524 47.5008 47.5841 47.8930 47.9960 48.2317 48.4362 48.6763 48.8244 49.0419 49.3022 49.4278 49.4620 49.6773 49.9161 49.9327 49.9768 50.3266 50.4111 50.5178 50.7815 51.0699 51.3898 51.6307 51.7779 52.0262 52.1728 52.4776 52.8073 53.2312 53.3619 53.4650 53.7573 54.1309 54.3305 54.6801 54.8997 55.1657 55.4626 55.6004 55.6953 55.9166 56.3525 56.4795 56.6182 56.7856 57.0021 57.2922 57.4677 57.7570 58.0004 58.1564 58.4289 58.6369 58.7132 58.8237 59.0388 59.3508 59.7766 59.8266 60.0805 60.2194 60.3381 60.6999 60.9930 61.1646 61.3914 61.7753 62.0651 62.2282 62.4339 62.4664 62.7601 63.1675 63.4704 63.5935 63.9576 64.5590 64.6964 64.9209 65.0376 65.4100 65.6187 66.1696 66.2299 66.5733 66.6844 66.7408 67.0938 67.1430 67.4673 67.8542 68.2426 68.2935 68.5772 68.9654 69.2043 69.3310 69.4518 70.2360 70.3431 70.4779 70.7576 70.9339 71.1748 71.3951 71.4544 71.6874 71.7255 72.1159 72.3202 72.5212 72.5758 73.1226 73.2734 73.5275 73.8632 73.9978 74.0840 74.6015 74.6894 74.8131 75.0132 75.1951 75.2868 75.5311 75.6155 75.7910 75.8966 76.0666 76.2663 76.3185 76.4568 76.6263 76.7811 77.0504 77.0935 77.5654 77.7552 77.7744 77.8756 78.2082 78.3418 78.5447 78.6833 78.7590 78.9890 79.0282 79.2341 79.2808 79.4226 79.5318 79.6236 79.6864 79.8952 79.9742 80.0243 80.3956 80.4764 80.5728 80.7920 80.9266 81.0887 81.2566 81.3807 81.4870 81.6943 81.8344 81.9528 82.1020 82.1296 82.2597 82.4321 82.5284 82.7936 82.8368 82.9421 83.1472 83.2082 83.3396 83.4092 83.5658 83.7583 83.8061 83.9036 84.1092 84.2367 84.4177 84.5435 84.7418 84.8571 84.9691 85.0326 85.1429 85.3224 85.3524 85.4145 85.6340 85.7225 85.9430 86.0974 86.1847 86.2812 86.3383 86.4973 86.5700 86.7491 86.7839 87.0996 87.1363 87.2797 87.4611 87.5843 87.7255 87.8658 87.8899 87.9669 88.1367 88.1878 88.2753 88.3813 88.5335 88.8372 88.8890 89.0825 89.1576 89.2987 89.5905 89.6789 89.7214 89.8539 89.9497 90.0193 90.1714 90.3023 90.3844 90.6297 90.6567 90.8231 90.9270 91.2682 91.3999 91.6213 91.6876 91.9603 92.0089 92.1536 92.3420 92.4544 92.5401 92.6756 92.7562 92.8331 92.9181 93.0727 93.1686 93.3020 93.4535 93.4903 93.6994 93.7428 93.9115 94.0395 94.1662 94.2290 94.3534 94.4447 94.4538 94.7443 94.7992 94.9971 95.0433 95.1308 95.3854 95.4412 95.5828 95.6928 95.8554 95.8717 95.9656 96.0832 96.2430 96.2685 96.5954 96.7779 96.8650 97.0896 97.2587 97.3552 97.4751 97.6015 97.7046 97.8656 97.9957 98.0908 98.4077 98.4428 98.6009 98.6811 98.8386 98.9328 99.0998 99.2327 99.2477 99.3235 99.6451 99.6994 99.7454 99.9150 100.0436 100.2597 100.3920 100.5254 100.5593 100.6817 100.9425 101.2043 101.3428 101.6020 101.7371 102.0227 102.0589 102.2343 102.3931 102.4850 102.7584 102.9701 103.0756 103.2705 103.3447 103.4533 103.6252 103.7961 103.8822 104.2015 104.2797 104.5518 104.7344 104.9964 105.1913 105.2772 105.3376 105.4468 105.5350 105.7257 105.8313 105.9877 106.0374 106.1787 106.4972 106.5273 106.6371 106.9289 106.9929 107.1536 107.3362 107.4288 107.5440 107.8116 108.0282 108.2561 108.5025 108.6267 108.7331 108.8043 108.9902 109.0895 109.2590 109.3962 109.4650 109.5594 109.6470 109.8133 110.0166 110.1478 110.1650 110.2134 110.4078 110.4556 110.6708 110.8104 111.2744 111.4003 111.5352 111.6740 111.7295 111.7883 112.1168 112.1297 112.1754 112.3372 112.6267 112.8276 112.8754 113.0543 113.1202 113.4229 113.4501 113.6368 113.7738 113.8937 114.0685 114.4217 114.5973 114.6615 114.7387 114.8210 115.0598 115.0882 115.2901 115.3168 115.5999 115.7663 115.8139 115.9919 116.3027 116.4848 116.5274 116.6099 116.8893 117.0058 117.0738 117.1845 117.4567 117.6039 117.6543 117.8276 117.9746 118.0371 118.1811 118.2248 118.3046 118.3753 118.5493 118.5921 118.9241 118.9875 119.0848 119.1443 119.3514 119.5202 119.7003 119.7867 119.9422 120.1016 120.1980 120.3829 120.6364 120.7896 120.9508 120.9831 121.1623 121.3533 121.5915 121.9908 122.2214 122.3352 122.4717 122.8197 123.1385 123.4128 123.4621 123.6164 123.7603 124.0022 124.3142 124.5639 124.9431 125.1755 125.4026 125.5163 125.6923 125.9517 126.1340 126.4911 126.5792 126.8155 127.0769 127.1634 127.2694 127.6367 128.3844 128.5059 128.6116 128.8628 129.0060 129.2849 129.3460 129.4550 129.6729 129.7756 129.9241 130.1431 130.2922 130.3756 130.6704 130.7803 130.9317 131.1575 131.3252 131.6231 131.7083 131.9730 132.3713 132.5347 132.9713 133.1333 133.1872 133.3301 133.7808 133.8635 134.0760 134.1467 134.3025 134.4694 134.7097 135.1089 135.2548 135.5917 135.6462 135.8199 136.2317 136.4363 136.4758 136.6637 137.0127 137.2474 138.3727 138.5006 138.6937 138.9028 138.9801 139.3418 139.8954 140.0054 140.3091 140.4794 140.6246 141.0666 141.2428 141.3686 141.5194 141.9694 142.1923 142.4343 142.6302 142.8763 143.1070 143.4593 143.6954 143.9497 144.2891 144.3617 144.3807 144.5142 144.6301 144.8692 145.2363 145.4530 145.5549 145.6366 146.3176 146.3448 146.5628 146.9909 147.0887 147.3409 147.6166 147.7972 147.9830 148.2254 148.3414 148.6511 148.7295 148.9298 149.0717 149.3238 149.4053 149.5062 149.7133 149.9789 150.2326 150.4253 150.5752 150.7571 150.9301 151.0945 151.4238 151.7313 151.8701 152.0467 152.3911 152.4965 152.6707 152.9496 153.0472 153.3337 153.6186 154.0940 154.4928 154.6317 154.7032 155.1515 155.5663 155.6889 156.3910 156.5985 156.7029 156.7304 157.6251 157.9006 158.0702 158.4908 158.5932 159.1676 159.4739 159.5511 159.6848 159.9192 160.1653 160.6050 161.0344 161.0675 161.3634 161.5013 162.4919 162.8295 163.0181 163.6694 164.6992 165.3197 167.1852 167.9952 168.4996 169.3501 169.7393 172.0757 172.4009 173.6606 176.1089 179.0538 179.3321 179.9981 182.3428 184.8381 185.2622 186.4118 187.0169 188.5799 188.9689 189.4463 190.4929 192.6649 194.1940 196.6321 199.6111 201.6681 204.4884 205.0319 206.9226 621.1375 622.2549 622.8705 626.5240 632.3993 632.9132 634.7600 635.5639 636.4130 637.4852 638.7098 638.9880 640.1969 641.6428 642.6300 643.1658 644.8429 648.6788 650.7619 651.6196 651.9819 659.4364 1201.9139 1206.2769 1210.7137</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.261235 -0.400286 -0.254710 0.184684 -0.061036 -0.053734 -0.261218 -0.293632 -0.200439 0.336772 -0.012768 -0.215902 -0.237240 0.051386 -0.045173 -0.309947 -0.035610 0.258060 -0.103500 0.005079 -0.125098 -0.128064 -0.147408 -0.130432 -0.124867 0.099776 0.075692 0.099837 0.085027 0.064060 0.094985 0.075567 0.091613 0.091371 0.076558 0.083766 0.085462 0.082024 0.087037 0.083007 0.114885 0.094454 0.151282 0.135230 0.094598 0.108276 0.113932 0.105108 0.124909 0.123856 0.124007</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2612 8.4003 8.2547 5.8153 6.0610 6.0537 6.2612 6.2936 6.2004 5.6632 6.0128 6.2159 6.2372 5.9486 6.0452 6.3099 6.0356 5.7419 6.1035 5.9949 6.1251 6.1281 6.1474 6.1304 6.1249 0.9002 0.9243 0.9002 0.9150 0.9359 0.9050 0.9244 0.9084 0.9086 0.9234 0.9162 0.9145 0.9180 0.9130 0.9170 0.8851 0.9055 0.8487 0.8648 0.9054 0.8917 0.8861 0.8949 0.8751 0.8761 0.8760</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2612 -0.4003 -0.2547 0.1847 -0.0610 -0.0537 -0.2612 -0.2936 -0.2004 0.3368 -0.0128 -0.2159 -0.2372 0.0514 -0.0452 -0.3099 -0.0356 0.2581 -0.1035 0.0051 -0.1251 -0.1281 -0.1474 -0.1304 -0.1249 0.0998 0.0757 0.0998 0.0850 0.0641 0.0950 0.0756 0.0916 0.0914 0.0766 0.0838 0.0855 0.0820 0.0870 0.0830 0.1149 0.0945 0.1513 0.1352 0.0946 0.1083 0.1139 0.1051 0.1249 0.1239 0.1240</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1265 2.0953 2.3029 3.7335 3.8592 3.8344 3.8975 3.9181 3.9006 4.2230 3.7470 3.9426 3.9491 3.9059 3.7343 3.9796 3.9794 3.5587 3.8393 3.7439 3.9233 3.9438 3.9388 3.9529 3.9154 1.0215 1.0362 1.0225 1.0063 1.0042 0.9992 1.0075 1.0070 1.0108 1.0105 0.9983 0.9977 1.0193 0.9997 1.0002 1.0086 0.9965 1.0197 1.0069 1.0096 1.0128 1.0190 1.0115 1.0016 1.0013 1.0005</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1265 2.0953 2.3029 3.7335 3.8592 3.8344 3.8975 3.9181 3.9006 4.2230 3.7470 3.9426 3.9491 3.9059 3.7343 3.9796 3.9794 3.5587 3.8393 3.7439 3.9233 3.9438 3.9388 3.9529 3.9154 1.0215 1.0362 1.0225 1.0063 1.0042 0.9992 1.0075 1.0070 1.0108 1.0105 0.9983 0.9977 1.0193 0.9997 1.0002 1.0086 0.9965 1.0197 1.0069 1.0096 1.0128 1.0190 1.0115 1.0016 1.0013 1.0005</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="53">1.1615 0.8844 1.9299 1.1413 1.0555 0.9591 0.8828 0.9260 0.9193 0.9025 0.9768 0.9984 1.0243 1.0109 0.9959 0.9890 0.9946 0.9990 0.9988 0.9916 1.8680 0.9828 0.9652 0.9578 0.9997 0.9855 0.9826 1.0050 0.9866 0.9842 0.9180 1.0238 0.9898 1.2354 1.6557 1.6175 0.9525 0.9815 0.8934 0.8982 1.0187 1.0118 1.3816 1.3825 1.4536 0.9727 1.4423 0.9781 1.4002 0.9856 1.4259 0.9832 0.9829</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026663656</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.756615489622</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-17.60710 17.50228 -0.10483 -19.07908 18.98565 -0.09343 4.10795 -4.57721 -0.46926</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.48982</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.24502</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
