<?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="0.605033"
                        y3="-0.363588"
                        z3="-0.861715"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.47892"
                        y3="0.79435"
                        z3="-2.558176"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.731653"
                        y3="-2.929141"
                        z3="0.179042"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.450529"
                        y3="1.672969"
                        z3="-0.225628"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.12317"
                        y3="0.757107"
                        z3="-1.204936"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.791622"
                        y3="0.357097"
                        z3="-0.602587"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.964982"
                        y3="1.765275"
                        z3="1.190678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.898433"
                        y3="2.979677"
                        z3="-0.738359"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.340416"
                        y3="-0.010693"
                        z3="-0.878155"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.587666"
                        y3="0.30727"
                        z3="-1.456293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.429177"
                        y3="-0.139152"
                        z3="-1.644897"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.602393"
                        y3="-0.951527"
                        z3="-1.18242"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.608419"
                        y3="0.487278"
                        z3="-2.994273"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.614115"
                        y3="-0.54553"
                        z3="-1.603206"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.56678"
                        y3="-1.280419"
                        z3="-0.73546"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.427173"
                        y3="-0.740033"
                        z3="0.274659"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.80163"
                        y3="-2.612708"
                        z3="-0.743526"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.113679"
                        y3="-1.784782"
                        z3="0.795153"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.141147"
                        y3="-1.905093"
                        z3="1.866159"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.846694"
                        y3="-0.599525"
                        z3="2.117368"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.775644"
                        y3="-0.118687"
                        z3="1.196094"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.582858"
                        y3="0.152505"
                        z3="3.256248"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.431485"
                        y3="1.082871"
                        z3="1.413327"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.239038"
                        y3="1.357883"
                        z3="3.477663"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.165158"
                        y3="1.825652"
                        z3="2.557669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.048231"
                        y3="1.096264"
                        z3="-2.232348"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.817696"
                        y3="-0.397208"
                        z3="0.176704"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.810978"
                        y3="2.453614"
                        z3="1.248891"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.291372"
                        y3="0.805601"
                        z3="1.58979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.185819"
                        y3="2.144935"
                        z3="1.854767"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.031668"
                        y3="3.297562"
                        z3="-0.154767"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.602407"
                        y3="2.938877"
                        z3="-1.784687"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.658129"
                        y3="3.758903"
                        z3="-0.647071"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.34255"
                        y3="-0.517124"
                        z3="0.082922"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.512319"
                        y3="-0.345678"
                        z3="-1.15305"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.449326"
                        y3="-1.374464"
                        z3="-0.189339"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.805035"
                        y3="-1.775906"
                        z3="-1.871655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.866127"
                        y3="-0.270285"
                        z3="-3.739118"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.73184"
                        y3="1.020588"
                        z3="-3.357234"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.440385"
                        y3="1.197424"
                        z3="-2.980646"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.408288"
                        y3="-1.108811"
                        z3="-2.515906"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.023209"
                        y3="0.425243"
                        z3="-1.88969"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.520016"
                        y3="0.296391"
                        z3="0.559852"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.402634"
                        y3="-3.422808"
                        z3="-1.334867"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.67626"
                        y3="-2.260575"
                        z3="2.791009"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.86812"
                        y3="-2.669849"
                        z3="1.57768"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.988382"
                        y3="-0.692475"
                        z3="0.301141"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.861625"
                        y3="-0.207557"
                        z3="3.980731"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.153964"
                        y3="1.439812"
                        z3="0.690116"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.025905"
                        y3="1.930168"
                        z3="4.37171"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.679913"
                        y3="2.762371"
                        z3="2.729896"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" 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 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" 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:.605,-.3636,-.8617;1.4789,.7944,-2.5582;-2.7317,-2.9291,.179;3.4505,1.673,-.2256;4.1232,.7571,-1.2049;2.7916,.3571,-.6026;3.965,1.7653,1.1907;2.8984,2.9797,-.7384;5.3404,-.0107,-.8782;1.5877,.3073,-1.4563;6.4292,-.1392,-1.6449;7.6024,-.9515,-1.1824;6.6084,.4873,-2.9943;-.6141,-.5455,-1.6032;-1.5668,-1.2804,-.7355;-2.4272,-.74,.2747;-1.8016,-2.6127,-.7435;-3.1137,-1.7848,.7952;-4.1411,-1.9051,1.8662;-4.8467,-.5995,2.1174;-5.7756,-.1187,1.1961;-4.5829,.1525,3.2562;-6.4315,1.0829,1.4133;-5.239,1.3579,3.4777;-6.1652,1.8257,2.5577;4.0482,1.0963,-2.2323;2.8177,-.3972,.1767;4.811,2.4536,1.2489;4.2914,.8056,1.5898;3.1858,2.1449,1.8548;2.0317,3.2976,-.1548;2.6024,2.9389,-1.7847;3.6581,3.7589,-.6471;5.3426,-.5171,.0829;8.5123,-.3457,-1.153;7.4493,-1.3745,-.1893;7.805,-1.7759,-1.8717;6.8661,-.2703,-3.7391;5.7318,1.0206,-3.3572;7.4404,1.1974,-2.9806;-.4083,-1.1088,-2.5159;-1.0232,.4252,-1.8897;-2.52,.2964,.5599;-1.4026,-3.4228,-1.3349;-3.6763,-2.2606,2.791;-4.8681,-2.6698,1.5777;-5.9884,-.6925,.3011;-3.8616,-.2076,3.9807;-7.154,1.4398,.6901;-5.0259,1.9302,4.3717;-6.6799,2.7624,2.7299;</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">2002.1047464552 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">1</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">7.782e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.544 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.521 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.077 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="0.60503311"
                                 y3="-0.3635878"
                                 z3="-0.86171488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.47892"
                                 y3="0.79435045"
                                 z3="-2.55817591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.73165331"
                                 y3="-2.92914141"
                                 z3="0.17904195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.45052869"
                                 y3="1.67296878"
                                 z3="-0.2256285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.12317029"
                                 y3="0.75710738"
                                 z3="-1.20493588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.79162166"
                                 y3="0.35709706"
                                 z3="-0.60258734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.96498236"
                                 y3="1.76527527"
                                 z3="1.19067796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.89843326"
                                 y3="2.97967728"
                                 z3="-0.73835936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.34041595"
                                 y3="-0.01069346"
                                 z3="-0.87815456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.58766553"
                                 y3="0.30727012"
                                 z3="-1.45629283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.42917699"
                                 y3="-0.13915242"
                                 z3="-1.64489716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.60239348"
                                 y3="-0.95152681"
                                 z3="-1.18241965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.60841852"
                                 y3="0.4872782"
                                 z3="-2.99427295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.61411525"
                                 y3="-0.54552988"
                                 z3="-1.6032062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.56678008"
                                 y3="-1.2804185"
                                 z3="-0.73545974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.42717327"
                                 y3="-0.74003337"
                                 z3="0.27465879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.80163033"
                                 y3="-2.61270767"
                                 z3="-0.74352626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.11367943"
                                 y3="-1.7847818"
                                 z3="0.79515313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.1411466"
                                 y3="-1.90509256"
                                 z3="1.86615901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.84669386"
                                 y3="-0.5995249"
                                 z3="2.11736788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.7756437"
                                 y3="-0.11868662"
                                 z3="1.19609393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.58285756"
                                 y3="0.15250452"
                                 z3="3.25624845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.43148548"
                                 y3="1.08287116"
                                 z3="1.41332668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.23903846"
                                 y3="1.35788296"
                                 z3="3.47766345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.16515815"
                                 y3="1.82565201"
                                 z3="2.5576686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.04823067"
                                 y3="1.09626367"
                                 z3="-2.23234793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.81769578"
                                 y3="-0.39720821"
                                 z3="0.17670372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.81097847"
                                 y3="2.453614"
                                 z3="1.24889142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.29137215"
                                 y3="0.80560066"
                                 z3="1.58979047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.18581884"
                                 y3="2.14493464"
                                 z3="1.8547675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.03166784"
                                 y3="3.29756248"
                                 z3="-0.15476688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.6024067"
                                 y3="2.93887689"
                                 z3="-1.78468655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.65812918"
                                 y3="3.75890347"
                                 z3="-0.64707103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.34255014"
                                 y3="-0.51712381"
                                 z3="0.08292217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.51231917"
                                 y3="-0.34567787"
                                 z3="-1.1530501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.44932601"
                                 y3="-1.37446413"
                                 z3="-0.18933932">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.8050352"
                                 y3="-1.77590604"
                                 z3="-1.87165487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.86612747"
                                 y3="-0.27028461"
                                 z3="-3.73911803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.73183976"
                                 y3="1.02058801"
                                 z3="-3.35723445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.44038542"
                                 y3="1.19742404"
                                 z3="-2.98064596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.40828832"
                                 y3="-1.10881103"
                                 z3="-2.51590585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.02320948"
                                 y3="0.42524283"
                                 z3="-1.88968982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.52001625"
                                 y3="0.29639129"
                                 z3="0.55985216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.40263359"
                                 y3="-3.42280819"
                                 z3="-1.33486712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.67625989"
                                 y3="-2.26057484"
                                 z3="2.79100915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.86811993"
                                 y3="-2.66984882"
                                 z3="1.5776795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.98838182"
                                 y3="-0.69247524"
                                 z3="0.30114075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.86162499"
                                 y3="-0.20755697"
                                 z3="3.98073122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.15396447"
                                 y3="1.43981182"
                                 z3="0.69011553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.02590536"
                                 y3="1.93016786"
                                 z3="4.37171015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.67991289"
                                 y3="2.76237111"
                                 z3="2.7298958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" 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 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" 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 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" 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:.605,-.3636,-.8617;1.4789,.7944,-2.5582;-2.7317,-2.9291,.179;3.4505,1.673,-.2256;4.1232,.7571,-1.2049;2.7916,.3571,-.6026;3.965,1.7653,1.1907;2.8984,2.9797,-.7384;5.3404,-.0107,-.8782;1.5877,.3073,-1.4563;6.4292,-.1392,-1.6449;7.6024,-.9515,-1.1824;6.6084,.4873,-2.9943;-.6141,-.5455,-1.6032;-1.5668,-1.2804,-.7355;-2.4272,-.74,.2747;-1.8016,-2.6127,-.7435;-3.1137,-1.7848,.7952;-4.1411,-1.9051,1.8662;-4.8467,-.5995,2.1174;-5.7756,-.1187,1.1961;-4.5829,.1525,3.2562;-6.4315,1.0829,1.4133;-5.239,1.3579,3.4777;-6.1652,1.8257,2.5577;4.0482,1.0963,-2.2323;2.8177,-.3972,.1767;4.811,2.4536,1.2489;4.2914,.8056,1.5898;3.1858,2.1449,1.8548;2.0317,3.2976,-.1548;2.6024,2.9389,-1.7847;3.6581,3.7589,-.6471;5.3426,-.5171,.0829;8.5123,-.3457,-1.1531;7.4493,-1.3745,-.1893;7.805,-1.7759,-1.8717;6.8661,-.2703,-3.7391;5.7318,1.0206,-3.3572;7.4404,1.1974,-2.9806;-.4083,-1.1088,-2.5159;-1.0232,.4252,-1.8897;-2.52,.2964,.5599;-1.4026,-3.4228,-1.3349;-3.6763,-2.2606,2.791;-4.8681,-2.6698,1.5777;-5.9884,-.6925,.3011;-3.8616,-.2076,3.9807;-7.154,1.4398,.6901;-5.0259,1.9302,4.3717;-6.6799,2.7624,2.7299;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</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="0.605033"
                        y3="-0.363588"
                        z3="-0.861715"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.47892"
                        y3="0.79435"
                        z3="-2.558176"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.731653"
                        y3="-2.929141"
                        z3="0.179042"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.450529"
                        y3="1.672969"
                        z3="-0.225628"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.12317"
                        y3="0.757107"
                        z3="-1.204936"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.791622"
                        y3="0.357097"
                        z3="-0.602587"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.964982"
                        y3="1.765275"
                        z3="1.190678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.898433"
                        y3="2.979677"
                        z3="-0.738359"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.340416"
                        y3="-0.010693"
                        z3="-0.878155"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.587666"
                        y3="0.30727"
                        z3="-1.456293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.429177"
                        y3="-0.139152"
                        z3="-1.644897"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.602393"
                        y3="-0.951527"
                        z3="-1.18242"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.608419"
                        y3="0.487278"
                        z3="-2.994273"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.614115"
                        y3="-0.54553"
                        z3="-1.603206"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.56678"
                        y3="-1.280419"
                        z3="-0.73546"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.427173"
                        y3="-0.740033"
                        z3="0.274659"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.80163"
                        y3="-2.612708"
                        z3="-0.743526"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.113679"
                        y3="-1.784782"
                        z3="0.795153"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.141147"
                        y3="-1.905093"
                        z3="1.866159"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.846694"
                        y3="-0.599525"
                        z3="2.117368"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.775644"
                        y3="-0.118687"
                        z3="1.196094"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.582858"
                        y3="0.152505"
                        z3="3.256248"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.431485"
                        y3="1.082871"
                        z3="1.413327"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.239038"
                        y3="1.357883"
                        z3="3.477663"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.165158"
                        y3="1.825652"
                        z3="2.557669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.048231"
                        y3="1.096264"
                        z3="-2.232348"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.817696"
                        y3="-0.397208"
                        z3="0.176704"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.810978"
                        y3="2.453614"
                        z3="1.248891"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.291372"
                        y3="0.805601"
                        z3="1.58979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.185819"
                        y3="2.144935"
                        z3="1.854767"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.031668"
                        y3="3.297562"
                        z3="-0.154767"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.602407"
                        y3="2.938877"
                        z3="-1.784687"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.658129"
                        y3="3.758903"
                        z3="-0.647071"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.34255"
                        y3="-0.517124"
                        z3="0.082922"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.512319"
                        y3="-0.345678"
                        z3="-1.15305"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.449326"
                        y3="-1.374464"
                        z3="-0.189339"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.805035"
                        y3="-1.775906"
                        z3="-1.871655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.866127"
                        y3="-0.270285"
                        z3="-3.739118"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.73184"
                        y3="1.020588"
                        z3="-3.357234"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.440385"
                        y3="1.197424"
                        z3="-2.980646"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.408288"
                        y3="-1.108811"
                        z3="-2.515906"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.023209"
                        y3="0.425243"
                        z3="-1.88969"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.520016"
                        y3="0.296391"
                        z3="0.559852"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.402634"
                        y3="-3.422808"
                        z3="-1.334867"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.67626"
                        y3="-2.260575"
                        z3="2.791009"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.86812"
                        y3="-2.669849"
                        z3="1.57768"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.988382"
                        y3="-0.692475"
                        z3="0.301141"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.861625"
                        y3="-0.207557"
                        z3="3.980731"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.153964"
                        y3="1.439812"
                        z3="0.690116"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.025905"
                        y3="1.930168"
                        z3="4.37171"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.679913"
                        y3="2.762371"
                        z3="2.729896"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" 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 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" 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:.605,-.3636,-.8617;1.4789,.7944,-2.5582;-2.7317,-2.9291,.179;3.4505,1.673,-.2256;4.1232,.7571,-1.2049;2.7916,.3571,-.6026;3.965,1.7653,1.1907;2.8984,2.9797,-.7384;5.3404,-.0107,-.8782;1.5877,.3073,-1.4563;6.4292,-.1392,-1.6449;7.6024,-.9515,-1.1824;6.6084,.4873,-2.9943;-.6141,-.5455,-1.6032;-1.5668,-1.2804,-.7355;-2.4272,-.74,.2747;-1.8016,-2.6127,-.7435;-3.1137,-1.7848,.7952;-4.1411,-1.9051,1.8662;-4.8467,-.5995,2.1174;-5.7756,-.1187,1.1961;-4.5829,.1525,3.2562;-6.4315,1.0829,1.4133;-5.239,1.3579,3.4777;-6.1652,1.8257,2.5577;4.0482,1.0963,-2.2323;2.8177,-.3972,.1767;4.811,2.4536,1.2489;4.2914,.8056,1.5898;3.1858,2.1449,1.8548;2.0317,3.2976,-.1548;2.6024,2.9389,-1.7847;3.6581,3.7589,-.6471;5.3426,-.5171,.0829;8.5123,-.3457,-1.153;7.4493,-1.3745,-.1893;7.805,-1.7759,-1.8717;6.8661,-.2703,-3.7391;5.7318,1.0206,-3.3572;7.4404,1.1974,-2.9806;-.4083,-1.1088,-2.5159;-1.0232,.4252,-1.8897;-2.52,.2964,.5599;-1.4026,-3.4228,-1.3349;-3.6763,-2.2606,2.791;-4.8681,-2.6698,1.5777;-5.9884,-.6925,.3011;-3.8616,-.2076,3.9807;-7.154,1.4398,.6901;-5.0259,1.9302,4.3717;-6.6799,2.7624,2.7299;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.6280 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3048</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2463.3276</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1455.5725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.75539535</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2002.10474646</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3081.86014181</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5443.09475687</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2361.23461506</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02567488</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.60141969</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.84602434</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00456751</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000028125414</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000028125414</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000056250828</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.457744800841</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1139">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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1139">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1139"
                            units="nonsi:electronvolt">-525.2372 -524.6507 -522.9831 -283.2673 -281.2551 -281.1834 -280.9055 -280.2823 -280.0232 -279.9372 -279.9123 -279.8564 -279.7661 -279.7369 -279.6818 -279.6793 -279.6469 -279.6390 -279.6355 -279.4378 -279.3045 -279.1805 -279.1632 -279.1468 -279.1325 -33.7222 -33.5449 -30.9872 -27.3265 -26.7674 -25.5267 -25.1410 -25.0350 -23.6230 -23.4755 -23.3171 -22.9346 -22.0037 -21.7918 -21.7224 -21.5606 -20.2945 -19.4719 -19.1913 -18.7623 -18.3341 -17.9884 -17.8206 -17.4062 -17.1334 -16.6258 -16.2735 -16.0813 -15.8619 -15.8079 -15.3637 -15.1359 -15.1282 -14.9772 -14.6610 -14.4560 -14.4192 -14.1561 -14.0514 -13.8433 -13.7472 -13.5011 -13.3964 -13.3508 -13.2064 -13.0432 -12.8572 -12.8274 -12.7780 -12.5303 -12.4856 -12.3523 -12.2972 -12.0258 -11.7741 -11.6956 -11.3665 -11.0745 -11.0316 -10.5799 -10.1580 -9.8994 -9.3628 -9.1854 -8.4785 -8.3849 1.6333 1.7143 2.1099 2.3589 2.8777 3.2756 3.4002 3.5905 3.7992 3.9942 4.1965 4.2590 4.4773 4.5885 4.6383 4.7923 4.8568 4.9861 5.0109 5.1402 5.2276 5.2788 5.3805 5.4758 5.5932 5.6182 5.7797 5.8265 5.9677 6.0122 6.2055 6.3014 6.3570 6.4495 6.5542 6.6022 6.6791 6.7497 6.9052 6.9359 7.0486 7.1946 7.2820 7.3834 7.4733 7.6612 7.8084 7.8908 8.0559 8.0949 8.1435 8.2846 8.3638 8.4505 8.5762 8.6578 8.8292 8.8455 9.0035 9.1077 9.1572 9.2342 9.3022 9.3656 9.7442 9.8808 9.9568 10.0608 10.2112 10.2680 10.3712 10.5517 10.6107 10.7389 10.8269 10.9600 11.0167 11.1466 11.2230 11.3446 11.4380 11.4973 11.5292 11.6260 11.7442 11.9578 12.0447 12.1495 12.2420 12.4248 12.5402 12.6386 12.6672 12.8093 12.8987 12.9317 13.0802 13.1796 13.2705 13.3694 13.4470 13.5024 13.6012 13.6959 13.7618 13.8262 13.9628 14.0484 14.1086 14.1716 14.2517 14.2936 14.4492 14.5465 14.6795 14.7442 14.8514 14.8913 15.0059 15.0671 15.1164 15.1982 15.3297 15.3446 15.4330 15.4814 15.6696 15.8074 15.8528 15.9248 16.0059 16.1122 16.1886 16.3036 16.4491 16.5609 16.5838 16.7177 16.8130 16.8760 17.1225 17.2419 17.2819 17.3610 17.4809 17.5259 17.6318 17.7982 17.9616 18.1057 18.2623 18.3609 18.4579 18.6442 18.7287 18.9776 19.0749 19.2596 19.4129 19.5591 19.7271 19.8780 19.9933 20.1667 20.1818 20.3419 20.4105 20.6142 20.6568 20.7573 20.8822 21.0878 21.2990 21.4434 21.6309 21.7082 21.8101 21.8754 22.1783 22.2651 22.3810 22.5728 22.8064 22.9174 23.1229 23.2561 23.4413 23.4478 23.8158 23.8593 23.9336 24.1164 24.1530 24.2765 24.4248 24.6454 24.9268 25.0557 25.1073 25.1520 25.4479 25.5764 25.7556 25.8259 25.8684 26.0928 26.3180 26.4393 26.4939 26.7662 26.9962 27.1285 27.2445 27.4307 27.6640 27.6830 27.7881 27.8271 28.1837 28.3242 28.4962 28.5358 28.7032 28.7719 28.9166 29.0930 29.1713 29.2270 29.2672 29.3248 29.4396 29.6444 29.7134 29.7702 29.9142 29.9408 30.0316 30.2203 30.2945 30.4630 30.5175 30.7065 30.9214 31.1861 31.2057 31.3171 31.5309 31.5842 31.6498 31.8491 31.9098 32.2589 32.3790 32.5121 32.7044 32.7686 32.8627 33.0220 33.1034 33.1262 33.3934 33.4202 33.4710 33.5922 33.8031 34.0478 34.1640 34.4216 34.4813 34.6944 34.7866 34.9291 35.0292 35.2106 35.4193 35.6124 35.7149 35.8254 35.9109 35.9789 36.1208 36.5340 36.6653 36.6954 36.7804 36.8807 37.0683 37.2094 37.3740 37.4173 37.6791 37.7460 37.9408 37.9705 38.0509 38.3230 38.4334 38.5758 38.6801 38.8016 38.9339 38.9426 39.1540 39.2481 39.3108 39.3680 39.6052 39.7338 39.8696 40.0995 40.1439 40.2539 40.3265 40.6252 40.7535 40.7830 40.9141 41.1210 41.2098 41.3426 41.5017 41.5407 41.7780 42.0227 42.0863 42.2616 42.3841 42.5386 42.6420 42.8610 42.9191 42.9846 43.0571 43.1218 43.2644 43.3761 43.4522 43.4992 43.7269 43.9342 43.9807 44.1334 44.1833 44.2258 44.3488 44.4713 44.6203 44.9308 45.0189 45.0804 45.2378 45.4082 45.5816 45.6016 45.8305 45.8628 46.0867 46.1327 46.1903 46.5422 46.5734 46.7263 46.8812 47.0314 47.1012 47.2877 47.4776 47.6125 47.8707 48.0614 48.1673 48.3740 48.4315 48.6161 48.8230 48.8916 49.0903 49.3464 49.4040 49.4506 49.8282 50.0418 50.2429 50.4701 50.6369 50.9004 51.2361 51.4552 51.6236 51.8005 51.9164 52.3033 52.4537 52.5333 52.8159 53.1882 53.4394 53.6284 53.9967 54.3806 54.5404 54.7887 55.1350 55.4206 55.4911 56.1151 56.3224 56.4484 56.5078 56.7327 56.9495 57.2017 57.3711 57.4947 57.6630 57.8763 58.0830 58.1951 58.5873 58.8297 58.9148 59.3146 59.4700 59.5983 59.7720 60.0121 60.1601 60.5597 60.7628 61.1552 61.3152 61.6602 61.8843 62.1236 62.2407 62.6329 62.7761 63.3891 63.5330 63.6500 64.0737 64.4053 64.8323 65.0651 65.1043 65.2374 65.4333 65.8092 66.0330 66.5354 66.7632 66.9385 67.1345 67.4166 67.5071 67.5777 67.9347 68.9243 68.9603 69.2790 69.7406 69.8454 69.9756 70.0131 70.3749 70.6004 70.7029 70.9699 71.0536 71.4018 71.6864 72.0225 72.1546 72.5157 72.6264 72.7593 73.0143 73.0866 73.3313 73.5892 73.7344 74.0034 74.1912 74.3718 74.6505 74.7040 74.9873 75.1604 75.2653 75.5861 75.7300 75.8252 76.0180 76.3802 76.4927 76.5992 76.6765 76.8496 77.0306 77.3406 77.4294 77.5908 77.7454 77.8859 77.9265 78.1799 78.3039 78.4112 78.5899 78.6515 78.8265 78.9861 78.9905 79.0381 79.2344 79.2957 79.3865 79.5404 79.6640 79.7685 79.8314 80.1615 80.1680 80.3232 80.4736 80.5524 80.8499 80.9682 81.1116 81.2873 81.2974 81.4739 81.7417 81.8583 82.0021 82.0754 82.2978 82.3873 82.5541 82.6697 82.8074 83.0356 83.1390 83.2308 83.2973 83.4200 83.6594 83.7961 84.0256 84.0916 84.2082 84.2379 84.3910 84.6415 84.7553 84.7989 84.9078 85.1109 85.1678 85.2077 85.4143 85.4311 85.6542 85.6821 85.8308 85.8985 85.9901 86.0303 86.1895 86.2014 86.3197 86.4624 86.7155 86.8375 86.9351 87.0778 87.2301 87.3682 87.4524 87.5610 87.6634 87.7796 88.0820 88.1945 88.4074 88.4805 88.5247 88.6593 88.8804 89.0386 89.0983 89.2985 89.3247 89.4718 89.5545 89.6096 89.6648 89.7230 89.9241 90.2651 90.4216 90.5133 90.6090 90.8224 90.9360 91.0921 91.1759 91.6038 91.6409 91.8108 91.9920 92.0947 92.3589 92.4219 92.4949 92.5729 92.7672 92.8408 93.0369 93.2007 93.3055 93.3433 93.4223 93.4922 93.5818 93.6366 93.7302 93.8997 93.9590 94.0163 94.0757 94.2696 94.3210 94.6045 94.8321 94.9643 95.0990 95.2667 95.3480 95.4236 95.5571 95.6319 95.7893 96.0990 96.1815 96.3826 96.5125 96.6246 96.7703 96.9490 97.0372 97.0630 97.3055 97.4847 97.5103 97.7866 97.8702 98.0123 98.1684 98.2093 98.3184 98.3665 98.5179 98.8213 98.9493 99.0665 99.1786 99.2938 99.3911 99.5310 99.7070 99.8189 99.8914 100.1264 100.2459 100.3412 100.6001 100.8427 100.9910 101.2026 101.3755 101.4091 101.5892 101.9005 102.0314 102.1624 102.2986 102.4350 102.5804 102.6608 102.7824 103.0407 103.1201 103.1950 103.4080 103.4744 103.6342 103.8320 103.9157 104.4651 104.4896 104.7062 104.9763 105.0881 105.2172 105.3140 105.3452 105.6608 105.7165 105.8227 105.9962 106.1311 106.3103 106.4591 106.6216 106.8523 106.9528 107.0758 107.1606 107.3113 107.5127 107.6131 107.6582 107.8193 107.8389 108.3936 108.5557 108.7377 108.7989 108.9287 109.0994 109.2281 109.3619 109.5241 109.5946 109.6843 109.7535 109.9122 110.0908 110.3607 110.3926 110.5038 110.6466 110.7132 110.7809 110.8995 111.0088 111.1932 111.3874 111.5934 111.8090 111.9121 112.0069 112.2495 112.4746 112.5860 112.7031 112.7509 112.9590 113.0524 113.2329 113.4277 113.5921 113.7641 114.0719 114.0949 114.2665 114.5812 114.7794 114.8374 114.9811 115.1075 115.2240 115.3799 115.5057 115.5883 115.6569 115.8593 116.0043 116.1124 116.2363 116.3875 116.6064 116.7441 116.9545 117.0370 117.1228 117.3393 117.3999 117.4919 117.6472 117.8772 117.9544 118.0386 118.0807 118.1808 118.2650 118.5280 118.5366 118.6100 118.8822 118.9560 118.9803 119.1986 119.3115 119.5572 119.7159 119.8561 120.2578 120.3945 120.5123 120.5285 120.5907 120.7714 121.1432 121.4281 121.5876 121.8661 122.0458 122.4179 122.5966 122.8459 122.9922 123.0977 123.4141 123.6058 123.7089 123.8097 123.8940 124.1443 124.5512 125.1054 125.1421 125.4049 125.7570 125.9803 126.2199 126.3099 126.3893 126.8376 127.0392 127.1068 127.4824 127.8282 127.9682 128.2715 128.6664 128.8375 128.9886 129.1731 129.2511 129.5542 129.7202 129.7559 129.8432 130.0295 130.0917 130.3340 130.4281 130.6809 130.8502 130.9924 131.0170 131.2971 131.4530 131.8115 132.0071 132.2129 132.4498 132.5441 132.8357 133.0220 133.2601 133.3268 133.5864 133.6512 133.9121 134.2047 134.4058 134.6152 135.0484 135.1615 135.3972 135.6105 135.8573 136.3668 136.7068 137.0256 137.4266 137.6376 138.2482 138.4706 138.6423 138.8262 139.0462 139.3503 139.4660 139.6704 139.7339 140.1832 140.3092 140.4256 140.8759 141.4655 141.6574 141.8118 142.0839 142.3291 142.5331 142.7301 142.9411 143.1159 143.6531 143.9817 144.0772 144.2437 144.4341 144.6246 144.7552 144.9181 145.1230 145.3565 145.4424 145.7189 146.1650 146.3917 146.4796 146.5219 146.7248 146.9696 147.3221 147.4337 147.6365 148.0404 148.3632 148.4385 148.7196 148.8091 149.0287 149.2433 149.4156 149.5781 149.7013 149.9175 150.0014 150.1054 150.4441 150.5865 150.8073 151.0540 151.1101 151.3188 151.6838 151.9206 152.1811 152.3160 152.5530 152.8183 152.9576 153.2869 153.5199 153.7617 153.9059 154.4630 154.7580 155.0203 155.3750 155.4434 155.7666 156.7527 157.0658 157.2400 157.3380 157.7695 157.9357 157.9767 158.0628 158.9697 159.0549 159.4067 159.5928 159.7248 159.9994 160.7009 160.8180 161.3558 161.4010 162.0981 162.3069 162.6372 163.4270 164.5022 164.5871 166.6523 167.9716 168.1180 168.4310 168.5503 169.7284 171.9086 171.9549 172.6431 175.7286 177.5951 178.3250 178.4917 182.2477 184.7097 184.9498 186.5137 186.9012 188.5792 188.7382 188.8947 189.1074 192.3780 193.0890 195.8471 199.2883 201.4688 204.0679 205.4100 206.7832 619.4435 621.3052 621.6510 626.7979 630.4593 632.6380 634.6570 635.0787 636.3160 637.0371 638.4253 638.8087 639.3137 641.7752 642.9400 643.6250 645.0286 647.3947 649.9968 651.6838 652.0885 659.3577 1199.3660 1205.4752 1210.8567</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">-0.273168 -0.477636 -0.277416 0.100374 0.036975 -0.090670 -0.269776 -0.273741 -0.268799 0.398137 -0.051711 -0.217204 -0.253005 0.087014 -0.101915 -0.288209 -0.027560 0.179137 -0.017566 -0.004291 -0.202588 -0.170500 -0.145159 -0.155100 -0.168291 0.088520 0.087602 0.096813 0.087446 0.097325 0.098031 0.090799 0.096355 0.116385 0.091787 0.087640 0.093361 0.093308 0.091276 0.096959 0.111694 0.108345 0.162487 0.175161 0.100073 0.109660 0.142008 0.139468 0.156616 0.155984 0.157564</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">8.2732 8.4776 8.2774 5.8996 5.9630 6.0907 6.2698 6.2737 6.2688 5.6019 6.0517 6.2172 6.2530 5.9130 6.1019 6.2882 6.0276 5.8209 6.0176 6.0043 6.2026 6.1705 6.1452 6.1551 6.1683 0.9115 0.9124 0.9032 0.9126 0.9027 0.9020 0.9092 0.9036 0.8836 0.9082 0.9124 0.9066 0.9067 0.9087 0.9030 0.8883 0.8917 0.8375 0.8248 0.8999 0.8903 0.8580 0.8605 0.8434 0.8440 0.8424</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">-0.2732 -0.4776 -0.2774 0.1004 0.0370 -0.0907 -0.2698 -0.2737 -0.2688 0.3981 -0.0517 -0.2172 -0.2530 0.0870 -0.1019 -0.2882 -0.0276 0.1791 -0.0176 -0.0043 -0.2026 -0.1705 -0.1452 -0.1551 -0.1683 0.0885 0.0876 0.0968 0.0874 0.0973 0.0980 0.0908 0.0964 0.1164 0.0918 0.0876 0.0934 0.0933 0.0913 0.0970 0.1117 0.1083 0.1625 0.1752 0.1001 0.1097 0.1420 0.1395 0.1566 0.1560 0.1576</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1214 2.0296 2.2788 3.7032 3.7629 3.8561 3.9111 3.9036 3.8732 4.1694 3.7695 3.9212 3.9406 3.8401 3.7631 3.9596 3.9462 3.6613 3.8055 3.6382 3.9357 3.9170 3.8875 3.8976 3.8961 1.0363 1.0348 1.0020 1.0063 1.0019 0.9997 1.0188 1.0002 1.0118 0.9960 1.0091 0.9963 0.9972 1.0103 0.9968 0.9998 0.9958 1.0034 0.9953 1.0054 1.0080 1.0020 1.0040 0.9907 0.9912 0.9903</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1214 2.0296 2.2788 3.7032 3.7629 3.8561 3.9111 3.9036 3.8732 4.1694 3.7695 3.9212 3.9406 3.8401 3.7631 3.9596 3.9462 3.6613 3.8055 3.6382 3.9357 3.9170 3.8875 3.8976 3.8961 1.0363 1.0348 1.0020 1.0063 1.0019 0.9997 1.0188 1.0002 1.0118 0.9960 1.0091 0.9963 0.9972 1.0103 0.9968 0.9998 0.9958 1.0034 0.9953 1.0054 1.0080 1.0020 1.0040 0.9907 0.9912 0.9903</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">1.2017 0.8587 1.8690 1.1306 1.0519 0.8825 0.8703 0.9519 0.9494 0.9237 0.9956 1.0058 1.0304 1.0207 0.9942 0.9893 0.9901 0.9943 0.9843 0.9894 1.8520 0.9731 0.9633 0.9716 0.9803 1.0001 0.9818 0.9834 1.0017 0.9833 0.9481 0.9806 0.9815 1.1959 1.6731 1.6522 0.9591 0.9690 0.9403 0.8733 0.9838 1.0180 1.3477 1.3661 1.4471 0.9959 1.4269 0.9881 1.3934 0.9822 1.4171 0.9831 0.9790</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">-0.020964063</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.776359417333</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">31.80479 -31.73950 0.06528 10.17315 -10.33990 -0.16675 -1.53049 2.44011 0.90962</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.92708</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.35645</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
