<?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="0.838136"
                        y3="-0.618161"
                        z3="-1.537183"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.181791"
                        y3="-2.261314"
                        z3="-0.833698"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.533425"
                        y3="-2.945569"
                        z3="1.354685"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.711856"
                        y3="1.029135"
                        z3="0.37567"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.810065"
                        y3="1.420702"
                        z3="-1.063931"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.956835"
                        y3="-0.033538"
                        z3="-0.682177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.878084"
                        y3="1.313787"
                        z3="1.291623"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.375173"
                        y3="1.123299"
                        z3="1.071038"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.980593"
                        y3="2.17315"
                        z3="-1.586092"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.972287"
                        y3="-1.089843"
                        z3="-1.009941"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.587558"
                        y3="1.951704"
                        z3="-2.752736"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.765214"
                        y3="2.771859"
                        z3="-3.185008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.156741"
                        y3="0.891823"
                        z3="-3.719965"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.212178"
                        y3="-1.564123"
                        z3="-1.763908"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.928757"
                        y3="-1.905641"
                        z3="-0.506548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.957342"
                        y3="-1.147294"
                        z3="0.139476"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.716569"
                        y3="-2.980983"
                        z3="0.286983"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.284787"
                        y3="-1.826467"
                        z3="1.263316"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.265186"
                        y3="-1.576137"
                        z3="2.356277"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.051403"
                        y3="-0.318681"
                        z3="2.108184"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.546264"
                        y3="0.919332"
                        z3="2.491783"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.280008"
                        y3="-0.367036"
                        z3="1.4599"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.255394"
                        y3="2.083307"
                        z3="2.236655"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.993395"
                        y3="0.794363"
                        z3="1.203764"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.482594"
                        y3="2.02355"
                        z3="1.592341"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.859617"
                        y3="1.67595"
                        z3="-1.524795"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.967572"
                        y3="-0.42655"
                        z3="-0.688356"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.807881"
                        y3="2.322287"
                        z3="1.704746"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.837583"
                        y3="1.231644"
                        z3="0.781486"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.887228"
                        y3="0.614419"
                        z3="2.12894"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.297039"
                        y3="0.382379"
                        z3="1.868943"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.532722"
                        y3="0.975218"
                        z3="0.399533"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.264945"
                        y3="2.110126"
                        z3="1.525069"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.34961"
                        y3="2.983411"
                        z3="-0.962741"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.038749"
                        y3="3.519436"
                        z3="-2.44129"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.638085"
                        y3="2.138195"
                        z3="-3.361853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.561866"
                        y3="3.290166"
                        z3="-4.125274"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.942812"
                        y3="1.332053"
                        z3="-4.697072"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.953171"
                        y3="0.160303"
                        z3="-3.879075"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.267088"
                        y3="0.356126"
                        z3="-3.397145"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.181438"
                        y3="-2.459312"
                        z3="-2.246672"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.88218"
                        y3="-1.06843"
                        z3="-2.46534"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.39616"
                        y3="-0.221197"
                        z3="-0.19528"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.029453"
                        y3="-3.808292"
                        z3="0.220889"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.74001"
                        y3="-1.5070"
                        z3="3.314444"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.94377"
                        y3="-2.429866"
                        z3="2.446628"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.587302"
                        y3="0.972219"
                        z3="2.993863"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.682591"
                        y3="-1.324437"
                        z3="1.15137"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.850259"
                        y3="3.038435"
                        z3="2.544488"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.950123"
                        y3="0.738429"
                        z3="0.701367"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.038532"
                        y3="2.930752"
                        z3="1.395841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" 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:.8381,-.6182,-1.5372;2.1818,-2.2613,-.8337;-1.5334,-2.9456,1.3547;2.7119,1.0291,.3757;2.8101,1.4207,-1.0639;2.9568,-.0335,-.6822;3.8781,1.3138,1.2916;1.3752,1.1233,1.071;3.9806,2.1732,-1.5861;1.9723,-1.0898,-1.0099;4.5876,1.9517,-2.7527;5.7652,2.7719,-3.185;4.1567,.8918,-3.72;-.2122,-1.5641,-1.7639;-.9288,-1.9056,-.5065;-1.9573,-1.1473,.1395;-.7166,-2.981,.287;-2.2848,-1.8265,1.2633;-3.2652,-1.5761,2.3563;-4.0514,-.3187,2.1082;-3.5463,.9193,2.4918;-5.28,-.367,1.4599;-4.2554,2.0833,2.2367;-5.9934,.7944,1.2038;-5.4826,2.0236,1.5923;1.8596,1.676,-1.5248;3.9676,-.4265,-.6884;3.8079,2.3223,1.7047;4.8376,1.2316,.7815;3.8872,.6144,2.1289;1.297,.3824,1.8689;.5327,.9752,.3995;1.2649,2.1101,1.5251;4.3496,2.9834,-.9627;6.0387,3.5194,-2.4413;6.6381,2.1382,-3.3619;5.5619,3.2902,-4.1253;3.9428,1.3321,-4.6971;4.9532,.1603,-3.8791;3.2671,.3561,-3.3971;.1814,-2.4593,-2.2467;-.8822,-1.0684,-2.4653;-2.3962,-.2212,-.1953;-.0295,-3.8083,.2209;-2.74,-1.507,3.3144;-3.9438,-2.4299,2.4466;-2.5873,.9722,2.9939;-5.6826,-1.3244,1.1514;-3.8503,3.0384,2.5445;-6.9501,.7384,.7014;-6.0385,2.9308,1.3958;</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">2110.0252035723 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">7.435e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.806 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">1.297 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.125 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="0.83813551"
                                 y3="-0.61816109"
                                 z3="-1.53718317">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.18179118"
                                 y3="-2.2613136"
                                 z3="-0.83369775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.53342541"
                                 y3="-2.94556896"
                                 z3="1.35468474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.71185569"
                                 y3="1.02913451"
                                 z3="0.37567017">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.81006462"
                                 y3="1.42070166"
                                 z3="-1.06393126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.95683489"
                                 y3="-0.0335383"
                                 z3="-0.68217703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.87808443"
                                 y3="1.31378686"
                                 z3="1.29162312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.37517284"
                                 y3="1.12329864"
                                 z3="1.07103844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.98059292"
                                 y3="2.17315024"
                                 z3="-1.5860921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.97228697"
                                 y3="-1.08984344"
                                 z3="-1.009941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.58755828"
                                 y3="1.95170407"
                                 z3="-2.75273566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.76521376"
                                 y3="2.77185885"
                                 z3="-3.18500803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.1567413"
                                 y3="0.89182327"
                                 z3="-3.71996523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.21217811"
                                 y3="-1.56412336"
                                 z3="-1.76390789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.9287574"
                                 y3="-1.90564065"
                                 z3="-0.50654795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.9573419"
                                 y3="-1.14729368"
                                 z3="0.13947608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.71656853"
                                 y3="-2.98098295"
                                 z3="0.28698311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.28478679"
                                 y3="-1.82646652"
                                 z3="1.26331597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.26518568"
                                 y3="-1.57613686"
                                 z3="2.35627724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.05140291"
                                 y3="-0.31868113"
                                 z3="2.10818368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.54626434"
                                 y3="0.91933177"
                                 z3="2.49178267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.28000772"
                                 y3="-0.3670355"
                                 z3="1.45989955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.2553939"
                                 y3="2.08330729"
                                 z3="2.23665475">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.99339502"
                                 y3="0.79436298"
                                 z3="1.20376376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.48259377"
                                 y3="2.02355023"
                                 z3="1.59234063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.85961669"
                                 y3="1.67594993"
                                 z3="-1.52479483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9675715"
                                 y3="-0.42654975"
                                 z3="-0.6883557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.80788077"
                                 y3="2.32228699"
                                 z3="1.70474574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.8375834"
                                 y3="1.23164376"
                                 z3="0.78148635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.88722834"
                                 y3="0.61441882"
                                 z3="2.12894019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.29703914"
                                 y3="0.3823787"
                                 z3="1.86894295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.53272194"
                                 y3="0.975218"
                                 z3="0.39953301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.26494451"
                                 y3="2.11012618"
                                 z3="1.52506899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.34960959"
                                 y3="2.98341065"
                                 z3="-0.96274051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.03874949"
                                 y3="3.51943639"
                                 z3="-2.44128973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.63808549"
                                 y3="2.13819495"
                                 z3="-3.36185264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.5618656"
                                 y3="3.29016605"
                                 z3="-4.12527445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.94281203"
                                 y3="1.33205315"
                                 z3="-4.69707151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.95317051"
                                 y3="0.16030334"
                                 z3="-3.87907481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.26708754"
                                 y3="0.35612577"
                                 z3="-3.39714454">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.18143837"
                                 y3="-2.45931153"
                                 z3="-2.2466724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.88218003"
                                 y3="-1.06842962"
                                 z3="-2.4653396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.39616001"
                                 y3="-0.22119716"
                                 z3="-0.1952804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.02945272"
                                 y3="-3.80829207"
                                 z3="0.22088921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.7400101"
                                 y3="-1.50700048"
                                 z3="3.31444372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.94377006"
                                 y3="-2.42986593"
                                 z3="2.44662823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.58730165"
                                 y3="0.97221879"
                                 z3="2.99386292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.68259092"
                                 y3="-1.32443748"
                                 z3="1.15137046">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.85025872"
                                 y3="3.03843457"
                                 z3="2.54448823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.95012317"
                                 y3="0.73842865"
                                 z3="0.70136686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.03853202"
                                 y3="2.93075249"
                                 z3="1.3958415">
                              <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 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" 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:.8381,-.6182,-1.5372;2.1818,-2.2613,-.8337;-1.5334,-2.9456,1.3547;2.7119,1.0291,.3757;2.8101,1.4207,-1.0639;2.9568,-.0335,-.6822;3.8781,1.3138,1.2916;1.3752,1.1233,1.071;3.9806,2.1732,-1.5861;1.9723,-1.0898,-1.0099;4.5876,1.9517,-2.7527;5.7652,2.7719,-3.185;4.1567,.8918,-3.72;-.2122,-1.5641,-1.7639;-.9288,-1.9056,-.5065;-1.9573,-1.1473,.1395;-.7166,-2.981,.287;-2.2848,-1.8265,1.2633;-3.2652,-1.5761,2.3563;-4.0514,-.3187,2.1082;-3.5463,.9193,2.4918;-5.28,-.367,1.4599;-4.2554,2.0833,2.2367;-5.9934,.7944,1.2038;-5.4826,2.0236,1.5923;1.8596,1.6759,-1.5248;3.9676,-.4265,-.6884;3.8079,2.3223,1.7047;4.8376,1.2316,.7815;3.8872,.6144,2.1289;1.297,.3824,1.8689;.5327,.9752,.3995;1.2649,2.1101,1.5251;4.3496,2.9834,-.9627;6.0387,3.5194,-2.4413;6.6381,2.1382,-3.3619;5.5619,3.2902,-4.1253;3.9428,1.3321,-4.6971;4.9532,.1603,-3.8791;3.2671,.3561,-3.3971;.1814,-2.4593,-2.2467;-.8822,-1.0684,-2.4653;-2.3962,-.2212,-.1953;-.0295,-3.8083,.2209;-2.74,-1.507,3.3144;-3.9438,-2.4299,2.4466;-2.5873,.9722,2.9939;-5.6826,-1.3244,1.1514;-3.8503,3.0384,2.5445;-6.9501,.7384,.7014;-6.0385,2.9308,1.3958;</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="0.838136"
                        y3="-0.618161"
                        z3="-1.537183"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.181791"
                        y3="-2.261314"
                        z3="-0.833698"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.533425"
                        y3="-2.945569"
                        z3="1.354685"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.711856"
                        y3="1.029135"
                        z3="0.37567"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.810065"
                        y3="1.420702"
                        z3="-1.063931"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.956835"
                        y3="-0.033538"
                        z3="-0.682177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.878084"
                        y3="1.313787"
                        z3="1.291623"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.375173"
                        y3="1.123299"
                        z3="1.071038"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.980593"
                        y3="2.17315"
                        z3="-1.586092"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.972287"
                        y3="-1.089843"
                        z3="-1.009941"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.587558"
                        y3="1.951704"
                        z3="-2.752736"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.765214"
                        y3="2.771859"
                        z3="-3.185008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.156741"
                        y3="0.891823"
                        z3="-3.719965"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.212178"
                        y3="-1.564123"
                        z3="-1.763908"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.928757"
                        y3="-1.905641"
                        z3="-0.506548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.957342"
                        y3="-1.147294"
                        z3="0.139476"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.716569"
                        y3="-2.980983"
                        z3="0.286983"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.284787"
                        y3="-1.826467"
                        z3="1.263316"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.265186"
                        y3="-1.576137"
                        z3="2.356277"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.051403"
                        y3="-0.318681"
                        z3="2.108184"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.546264"
                        y3="0.919332"
                        z3="2.491783"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.280008"
                        y3="-0.367036"
                        z3="1.4599"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.255394"
                        y3="2.083307"
                        z3="2.236655"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.993395"
                        y3="0.794363"
                        z3="1.203764"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.482594"
                        y3="2.02355"
                        z3="1.592341"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.859617"
                        y3="1.67595"
                        z3="-1.524795"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.967572"
                        y3="-0.42655"
                        z3="-0.688356"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.807881"
                        y3="2.322287"
                        z3="1.704746"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.837583"
                        y3="1.231644"
                        z3="0.781486"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.887228"
                        y3="0.614419"
                        z3="2.12894"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.297039"
                        y3="0.382379"
                        z3="1.868943"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.532722"
                        y3="0.975218"
                        z3="0.399533"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.264945"
                        y3="2.110126"
                        z3="1.525069"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.34961"
                        y3="2.983411"
                        z3="-0.962741"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.038749"
                        y3="3.519436"
                        z3="-2.44129"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.638085"
                        y3="2.138195"
                        z3="-3.361853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.561866"
                        y3="3.290166"
                        z3="-4.125274"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.942812"
                        y3="1.332053"
                        z3="-4.697072"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.953171"
                        y3="0.160303"
                        z3="-3.879075"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.267088"
                        y3="0.356126"
                        z3="-3.397145"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.181438"
                        y3="-2.459312"
                        z3="-2.246672"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.88218"
                        y3="-1.06843"
                        z3="-2.46534"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.39616"
                        y3="-0.221197"
                        z3="-0.19528"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.029453"
                        y3="-3.808292"
                        z3="0.220889"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.74001"
                        y3="-1.5070"
                        z3="3.314444"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.94377"
                        y3="-2.429866"
                        z3="2.446628"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.587302"
                        y3="0.972219"
                        z3="2.993863"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.682591"
                        y3="-1.324437"
                        z3="1.15137"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.850259"
                        y3="3.038435"
                        z3="2.544488"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.950123"
                        y3="0.738429"
                        z3="0.701367"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.038532"
                        y3="2.930752"
                        z3="1.395841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" 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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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2110.02520357</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3189.75519564</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5658.26292883</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2468.50773319</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64218963</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91219756</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448204</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000015424639</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000015424639</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000030849278</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.467216115687</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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17.8558 17.9212 18.0676 18.1786 18.3460 18.5216 18.7752 18.9735 19.0930 19.1456 19.2397 19.4407 19.4880 19.6341 19.6818 19.8939 20.0303 20.1895 20.3152 20.4946 20.5608 20.6881 20.8006 20.8260 21.0904 21.1454 21.3313 21.4236 21.7107 21.8973 21.9968 22.1204 22.3125 22.4374 22.4672 22.7655 23.0156 23.1701 23.2500 23.5601 23.6522 23.7962 23.8999 23.9546 24.0888 24.2384 24.3109 24.6368 24.6772 24.8558 25.1191 25.2179 25.2895 25.5256 25.6921 25.8192 26.0314 26.1768 26.3265 26.4991 26.7421 26.9070 27.0163 27.0267 27.1751 27.2484 27.5581 27.7448 27.9040 27.9379 28.1408 28.1790 28.2415 28.3363 28.4876 28.5820 28.7376 28.8556 28.9563 29.0075 29.1090 29.2697 29.4545 29.5441 29.5661 29.7789 29.8469 29.9362 30.0221 30.2248 30.3454 30.4248 30.6835 30.8108 31.0316 31.2163 31.3742 31.4741 31.5923 31.6826 31.7508 31.8383 31.9390 31.9874 32.0272 32.1904 32.4714 32.5999 32.7586 32.9420 33.1184 33.1914 33.2517 33.3043 33.3849 33.6723 33.7273 33.9443 34.0958 34.1168 34.3314 34.5400 34.7044 34.8329 34.9814 35.0567 35.2375 35.4308 35.5056 35.6261 35.6566 35.8502 36.0999 36.1379 36.2440 36.5933 36.6063 36.7948 36.8985 37.1043 37.2155 37.4318 37.4794 37.6702 37.7703 38.0095 38.0716 38.1439 38.3303 38.3887 38.4930 38.6392 38.7493 38.8736 39.0383 39.1017 39.2582 39.3553 39.4508 39.6364 39.7230 39.8618 39.9926 40.0332 40.1875 40.3355 40.5218 40.5496 40.7444 40.8929 41.1013 41.1756 41.3204 41.4440 41.4988 41.8701 41.9481 42.0920 42.2889 42.3465 42.4324 42.5666 42.6667 42.7997 43.0361 43.1313 43.2416 43.3368 43.4084 43.5141 43.7845 43.8317 43.9302 44.1266 44.2623 44.3040 44.3857 44.4451 44.5912 44.6609 44.9786 45.0651 45.2468 45.3135 45.4158 45.4611 45.6430 45.8277 45.9587 45.9993 46.0589 46.2756 46.4622 46.6378 46.7768 46.8868 47.0744 47.1381 47.3807 47.4097 47.5409 47.7066 47.8845 48.0475 48.1912 48.4219 48.5471 48.7250 48.7418 49.0875 49.3955 49.4936 49.8721 49.9470 50.2975 50.4318 50.4366 50.6720 50.8239 51.2709 51.3658 51.5973 51.6660 51.7868 52.0807 52.1839 52.4821 52.6217 52.7428 53.2631 53.6499 53.7242 54.1591 54.4381 54.6698 54.9238 55.1037 55.3707 55.8290 56.0599 56.2303 56.4451 56.5727 56.6929 56.8647 57.3140 57.4551 57.7889 57.9825 58.2038 58.5677 58.6360 58.7155 58.9407 59.2315 59.2992 59.4724 59.9206 60.0863 60.1664 60.5772 60.8352 61.2870 61.5043 61.6870 62.0341 62.2982 62.4962 62.7099 62.8633 63.0613 63.6936 63.7773 63.9035 64.2715 64.4309 64.8170 64.8413 64.9670 65.1493 65.3827 65.7738 66.2735 66.6826 67.0122 67.1851 67.2563 67.3531 67.5823 67.8761 68.4158 68.5310 69.1194 69.2123 69.4717 69.6503 70.2954 70.3077 70.5311 70.5767 70.8418 70.9844 71.1181 71.4784 71.6368 71.9592 72.0542 72.2630 72.6659 72.8488 72.9591 73.1263 73.3631 73.4339 73.6054 73.9047 74.2395 74.4322 74.6370 74.7774 75.0755 75.2649 75.3120 75.6439 75.8063 75.9667 76.0748 76.3260 76.3443 76.5494 76.6629 76.7407 77.1476 77.2355 77.4057 77.5884 77.7871 77.8612 78.0425 78.2880 78.3585 78.4447 78.5715 78.6113 78.7970 79.0123 79.1419 79.2881 79.3616 79.4434 79.4879 79.5355 79.6884 79.8696 80.1943 80.3040 80.4795 80.6540 80.7499 80.9400 81.1506 81.2611 81.4868 81.5340 81.6760 81.8264 82.0081 82.1112 82.2445 82.3614 82.4987 82.6238 82.8417 83.0570 83.1362 83.2466 83.4321 83.4725 83.6548 83.7595 83.7924 83.9125 84.1967 84.3135 84.4736 84.5551 84.6888 84.8068 84.9559 84.9994 85.1217 85.2028 85.2914 85.3964 85.5971 85.6232 85.7342 85.9473 86.0191 86.1074 86.2391 86.3153 86.4993 86.6421 86.8421 86.8739 86.9747 87.0295 87.2024 87.2673 87.3709 87.4833 87.5414 87.7968 87.8556 88.0529 88.1168 88.3401 88.4005 88.4922 88.6769 88.7296 88.9263 88.9350 89.0586 89.2905 89.3551 89.4593 89.6444 89.8658 90.0288 90.1795 90.1997 90.4343 90.6120 90.6652 90.8078 90.9789 91.1723 91.3736 91.5338 91.6239 91.7504 91.9566 92.0059 92.2947 92.3291 92.4635 92.5372 92.6587 92.7572 92.8747 93.1176 93.1949 93.2151 93.2766 93.3615 93.5375 93.5799 93.7642 93.8110 93.9557 94.1785 94.2311 94.4054 94.5823 94.6192 94.8308 95.0687 95.2241 95.2841 95.4505 95.4636 95.5728 95.7328 96.0302 96.0922 96.1701 96.2902 96.4381 96.5035 96.7146 96.7917 97.0016 97.1375 97.2898 97.3671 97.5231 97.6362 97.7345 97.9503 97.9619 98.1611 98.1771 98.3522 98.4562 98.7454 98.8617 99.0246 99.0815 99.2805 99.3539 99.5302 99.7891 99.8065 99.8428 100.0145 100.1222 100.2949 100.4621 100.6856 100.9330 101.0079 101.2904 101.3067 101.4915 101.6918 101.7691 101.8813 101.9843 102.3828 102.4580 102.6034 102.6993 102.8630 102.9656 103.1474 103.3154 103.3503 103.6084 103.7247 104.0548 104.1487 104.4210 104.6363 104.7991 104.8984 105.0136 105.2381 105.2996 105.5113 105.7480 105.8010 105.9445 106.0988 106.2094 106.4638 106.4792 106.5914 106.9143 107.0036 107.0706 107.1575 107.2282 107.3568 107.5919 107.6423 108.0159 108.0422 108.2864 108.4267 108.4817 108.7273 108.9274 109.0774 109.1686 109.2999 109.4863 109.5533 109.7172 109.8333 109.8638 109.9926 110.1122 110.4813 110.5329 110.7047 110.9444 111.0780 111.1630 111.3180 111.4811 111.6344 111.7435 111.8572 112.0235 112.0974 112.3041 112.3508 112.4553 112.5521 112.6863 112.8566 113.2208 113.3294 113.4482 113.5550 113.9294 114.0665 114.2657 114.3653 114.4287 114.5970 114.6914 114.7312 115.0008 115.1319 115.2394 115.5501 115.6622 115.7597 115.8901 116.0004 116.1103 116.2141 116.2530 116.3733 116.6145 116.8845 116.9436 117.1586 117.2635 117.3528 117.4673 117.5325 117.5715 117.9446 118.0198 118.0847 118.3054 118.4109 118.4592 118.5496 118.5814 118.7042 118.9893 119.0584 119.2646 119.5038 119.6973 119.9063 120.0248 120.1903 120.4141 120.4730 120.5868 120.6398 120.9543 121.0153 121.5328 121.6323 121.7330 121.8043 122.0572 122.4445 122.7375 123.0077 123.0997 123.2614 123.5664 123.7965 123.9675 124.1523 124.4389 124.6676 124.6937 124.8168 125.1024 125.4364 125.6363 125.8640 126.1832 126.6129 126.7560 126.9217 127.1875 127.4223 127.5598 128.0774 128.2320 128.3969 128.5309 128.9519 128.9734 129.0794 129.3437 129.5048 129.6665 129.7887 130.1547 130.2686 130.4002 130.4411 130.8209 130.9619 131.1681 131.3322 131.6071 131.6930 131.9854 132.1225 132.1722 132.4696 132.7583 132.8746 133.0108 133.3784 133.4052 133.6806 133.8851 134.1575 134.3743 134.5183 134.8492 134.9222 135.0004 135.4125 135.8467 136.0706 136.2108 136.7550 136.9119 137.1669 137.5993 138.0771 138.1273 138.5180 138.6743 138.9310 139.1668 139.8257 140.1275 140.4236 140.5320 140.6472 141.1997 141.3856 141.4462 141.5630 141.6806 142.1188 142.3987 142.5932 142.7710 142.8721 142.9653 143.4723 143.5812 144.0713 144.2634 144.4948 144.7094 144.7632 145.0035 145.0946 145.1195 145.3525 145.5272 145.6911 146.0571 146.1948 146.4991 146.5423 146.8003 147.2326 147.3481 147.4122 147.7095 147.9579 148.3209 148.3567 148.4303 148.8703 148.9958 149.1376 149.5436 149.7498 149.8569 150.0856 150.2002 150.4146 150.5156 150.8859 151.0672 151.1693 151.3852 151.7017 152.1954 152.2257 152.3649 152.6248 152.8065 153.1807 153.2370 153.6317 153.7274 153.9064 154.5908 154.6637 154.9830 155.1186 155.2415 155.5492 156.5025 156.5917 157.1492 157.3496 157.4940 157.6056 157.7463 158.3420 158.9581 159.0386 159.0704 159.1400 159.7515 160.0115 160.4783 160.7398 161.0708 161.2417 161.3573 161.8666 162.4898 162.8573 163.3177 165.0644 165.3649 165.8623 167.9889 168.4498 169.1335 169.9342 171.8210 172.5138 173.6699 176.4390 178.2266 178.8108 180.3964 182.2001 184.7301 185.0244 187.0140 187.4071 188.7101 189.0326 189.1995 189.3758 193.0445 193.8449 196.7280 199.2786 201.5439 204.4685 205.5033 207.6783 620.9883 621.1078 622.6136 625.5248 631.4029 632.8134 634.7872 635.1576 636.9146 636.9878 639.0622 639.5141 639.9480 642.1555 642.6588 644.1026 645.2280 648.0754 650.5770 651.4044 652.3074 659.6150 1199.7297 1205.9957 1211.1747</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">-0.266715 -0.373675 -0.254699 0.129266 0.028404 -0.133255 -0.278245 -0.264834 -0.267781 0.351027 -0.003206 -0.212787 -0.221797 0.031435 -0.066605 -0.284886 0.007299 0.185069 -0.051120 0.023170 -0.163561 -0.150118 -0.121546 -0.124547 -0.126996 0.099299 0.092676 0.086696 0.085419 0.094485 0.094780 0.084343 0.084749 0.092546 0.078172 0.085211 0.086372 0.089180 0.089017 0.078630 0.113748 0.101565 0.139343 0.151485 0.095129 0.091705 0.110654 0.109301 0.124844 0.125133 0.126217</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">8.2667 8.3737 8.2547 5.8707 5.9716 6.1333 6.2782 6.2648 6.2678 5.6490 6.0032 6.2128 6.2218 5.9686 6.0666 6.2849 5.9927 5.8149 6.0511 5.9768 6.1636 6.1501 6.1215 6.1245 6.1270 0.9007 0.9073 0.9133 0.9146 0.9055 0.9052 0.9157 0.9153 0.9075 0.9218 0.9148 0.9136 0.9108 0.9110 0.9214 0.8863 0.8984 0.8607 0.8485 0.9049 0.9083 0.8893 0.8907 0.8752 0.8749 0.8738</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">-0.2667 -0.3737 -0.2547 0.1293 0.0284 -0.1333 -0.2782 -0.2648 -0.2678 0.3510 -0.0032 -0.2128 -0.2218 0.0314 -0.0666 -0.2849 0.0073 0.1851 -0.0511 0.0232 -0.1636 -0.1501 -0.1215 -0.1245 -0.1270 0.0993 0.0927 0.0867 0.0854 0.0945 0.0948 0.0843 0.0847 0.0925 0.0782 0.0852 0.0864 0.0892 0.0890 0.0786 0.1137 0.1016 0.1393 0.1515 0.0951 0.0917 0.1107 0.1093 0.1248 0.1251 0.1262</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.0833 2.1281 2.3081 3.7387 3.7637 3.8444 3.9099 3.9068 3.9089 4.2011 3.7313 3.9423 3.9365 3.8933 3.6724 3.9851 3.9870 3.6798 3.8586 3.6640 3.9747 3.9870 3.9549 3.9630 3.9535 1.0234 1.0272 1.0012 1.0054 1.0052 1.0013 1.0167 1.0039 1.0097 1.0099 0.9992 0.9988 1.0016 1.0014 1.0221 1.0092 0.9950 1.0089 1.0135 1.0054 1.0087 1.0114 1.0113 1.0003 1.0004 0.9996</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.0833 2.1281 2.3081 3.7387 3.7637 3.8444 3.9099 3.9068 3.9089 4.2011 3.7313 3.9423 3.9365 3.8933 3.6724 3.9851 3.9870 3.6798 3.8586 3.6640 3.9747 3.9870 3.9549 3.9630 3.9535 1.0234 1.0272 1.0012 1.0054 1.0052 1.0013 1.0167 1.0039 1.0097 1.0099 0.9992 0.9988 1.0016 1.0014 1.0221 1.0092 0.9950 1.0089 1.0135 1.0054 1.0087 1.0114 1.0113 1.0003 1.0004 0.9996</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">1.1483 0.8980 1.9773 1.1424 1.0678 0.9406 0.8816 0.9250 0.9580 0.9122 0.9454 1.0013 1.0052 1.0163 0.9982 0.9936 0.9914 0.9973 0.9782 0.9915 1.8676 0.9993 0.9646 0.9610 0.9974 0.9833 0.9849 0.9859 0.9856 0.9972 0.8803 1.0306 0.9930 1.2169 1.6801 1.6532 0.9575 0.9650 0.9424 0.8443 1.0163 1.0178 1.3676 1.3848 1.4544 0.9864 1.4578 0.9797 1.4254 0.9777 1.4291 0.9769 0.9744</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">-0.024387360</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.754379424235</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">20.00419 -20.40055 -0.39636 16.87883 -16.02675 0.85208 -6.12552 5.99928 -0.12624</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.94820</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.41013</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
