<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.910086"
                        y3="-2.243635"
                        z3="-0.799824"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.945691"
                        y3="-1.713983"
                        z3="1.37371"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.309424"
                        y3="-2.030702"
                        z3="-1.042476"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.557434"
                        y3="0.820768"
                        z3="0.507732"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.107273"
                        y3="1.138361"
                        z3="0.379352"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.66318"
                        y3="-0.124775"
                        z3="-0.270173"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.541058"
                        y3="1.587388"
                        z3="-0.344768"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.118718"
                        y3="0.446708"
                        z3="1.857436"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.601148"
                        y3="2.248754"
                        z3="-0.467604"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.162632"
                        y3="-1.418038"
                        z3="0.219005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.571455"
                        y3="2.165997"
                        z3="-1.314791"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.134911"
                        y3="3.346753"
                        z3="-2.125987"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.217693"
                        y3="0.911002"
                        z3="-1.537145"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.050965"
                        y3="-3.37718"
                        z3="-0.559674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.355307"
                        y3="-2.904019"
                        z3="-0.447138"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.056948"
                        y3="-2.480988"
                        z3="0.728694"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.171466"
                        y3="-2.608979"
                        z3="-1.486396"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.230735"
                        y3="-1.953153"
                        z3="0.312066"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.308557"
                        y3="-1.218122"
                        z3="1.021719"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.095908"
                        y3="0.274726"
                        z3="0.903344"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.882756"
                        y3="1.05024"
                        z3="0.060053"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.060833"
                        y3="0.887344"
                        z3="1.6080"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.644752"
                        y3="2.413798"
                        z3="-0.074557"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.820024"
                        y3="2.246036"
                        z3="1.47571"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.613055"
                        y3="3.015425"
                        z3="0.631408"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.524232"
                        y3="0.942008"
                        z3="1.277911"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.774828"
                        y3="-0.073608"
                        z3="-1.346921"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.812987"
                        y3="2.530017"
                        z3="0.134343"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.145392"
                        y3="1.818299"
                        z3="-1.333909"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.457519"
                        y3="1.010643"
                        z3="-0.481721"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.94877"
                        y3="-0.254874"
                        z3="1.757869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.381488"
                        y3="0.006725"
                        z3="2.523842"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.505742"
                        y3="1.342603"
                        z3="2.346657"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.111064"
                        y3="3.203191"
                        z3="-0.364272"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.154051"
                        y3="3.115001"
                        z3="-3.194084"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.896607"
                        y3="3.621355"
                        z3="-1.889418"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.765177"
                        y3="4.219771"
                        z3="-1.958342"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.088448"
                        y3="0.179418"
                        z3="-0.742773"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.283401"
                        y3="1.13721"
                        z3="-1.612928"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.065124"
                        y3="0.436075"
                        z3="-2.480788"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.372374"
                        y3="-3.935511"
                        z3="0.319414"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.185774"
                        y3="-4.013396"
                        z3="-1.432295"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.724184"
                        y3="-2.551261"
                        z3="1.751681"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.077049"
                        y3="-2.74394"
                        z3="-2.55281"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.289369"
                        y3="-1.516624"
                        z3="2.071028"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.288852"
                        y3="-1.492908"
                        z3="0.626979"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.689468"
                        y3="0.587932"
                        z3="-0.496243"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.433537"
                        y3="0.293778"
                        z3="2.263562"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.26697"
                        y3="3.004922"
                        z3="-0.734174"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.011959"
                        y3="2.705669"
                        z3="2.030308"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.42673"
                        y3="4.076366"
                        z3="0.526405"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" 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 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.9101,-2.2436,-.7998;1.9457,-1.714,1.3737;-2.3094,-2.0307,-1.0425;3.5574,.8208,.5077;2.1073,1.1384,.3794;2.6632,-.1248,-.2702;4.5411,1.5874,-.3448;4.1187,.4467,1.8574;1.6011,2.2488,-.4676;2.1626,-1.418,.219;.5715,2.166,-1.3148;.1349,3.3468,-2.126;-.2177,.911,-1.5371;1.051,-3.3772,-.5597;-.3553,-2.904,-.4471;-1.0569,-2.481,.7287;-1.1715,-2.609,-1.4864;-2.2307,-1.9532,.3121;-3.3086,-1.2181,1.0217;-3.0959,.2747,.9033;-3.8828,1.0502,.0601;-2.0608,.8873,1.608;-3.6448,2.4138,-.0746;-1.82,2.246,1.4757;-2.6131,3.0154,.6314;1.5242,.942,1.2779;2.7748,-.0736,-1.3469;4.813,2.53,.1343;4.1454,1.8183,-1.3339;5.4575,1.0106,-.4817;4.9488,-.2549,1.7579;3.3815,.0067,2.5238;4.5057,1.3426,2.3467;2.1111,3.2032,-.3643;.1541,3.115,-3.1941;-.8966,3.6214,-1.8894;.7652,4.2198,-1.9583;-.0884,.1794,-.7428;-1.2834,1.1372,-1.6129;.0651,.4361,-2.4808;1.3724,-3.9355,.3194;1.1858,-4.0134,-1.4323;-.7242,-2.5513,1.7517;-1.077,-2.7439,-2.5528;-3.2894,-1.5166,2.071;-4.2889,-1.4929,.627;-4.6895,.5879,-.4962;-1.4335,.2938,2.2636;-4.267,3.0049,-.7342;-1.012,2.7057,2.0303;-2.4267,4.0764,.5264;</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">2282.2960693062 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.564e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.320 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">0.294 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.621 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.91008636"
                                 y3="-2.24363504"
                                 z3="-0.79982445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.9456911"
                                 y3="-1.7139833"
                                 z3="1.37371049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.3094236"
                                 y3="-2.03070182"
                                 z3="-1.04247594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.55743418"
                                 y3="0.82076782"
                                 z3="0.50773188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.10727346"
                                 y3="1.13836077"
                                 z3="0.37935157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.66318"
                                 y3="-0.12477485"
                                 z3="-0.27017326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.54105789"
                                 y3="1.58738803"
                                 z3="-0.34476762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.11871792"
                                 y3="0.44670826"
                                 z3="1.85743567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.60114777"
                                 y3="2.24875402"
                                 z3="-0.46760419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.1626315"
                                 y3="-1.41803817"
                                 z3="0.21900486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.57145476"
                                 y3="2.16599714"
                                 z3="-1.3147905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.13491097"
                                 y3="3.34675298"
                                 z3="-2.12598716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.21769301"
                                 y3="0.91100175"
                                 z3="-1.53714546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.05096488"
                                 y3="-3.37717989"
                                 z3="-0.55967363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.35530672"
                                 y3="-2.90401903"
                                 z3="-0.44713848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.05694836"
                                 y3="-2.48098817"
                                 z3="0.72869388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.17146581"
                                 y3="-2.60897871"
                                 z3="-1.48639578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.23073471"
                                 y3="-1.9531534"
                                 z3="0.312066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.30855685"
                                 y3="-1.21812184"
                                 z3="1.02171917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.09590829"
                                 y3="0.2747258"
                                 z3="0.90334404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.88275603"
                                 y3="1.05024024"
                                 z3="0.06005262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.06083348"
                                 y3="0.88734366"
                                 z3="1.6080004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.6447519"
                                 y3="2.41379842"
                                 z3="-0.07455743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.82002401"
                                 y3="2.24603646"
                                 z3="1.47570992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.61305511"
                                 y3="3.01542471"
                                 z3="0.63140796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.52423162"
                                 y3="0.94200839"
                                 z3="1.27791132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.77482844"
                                 y3="-0.07360829"
                                 z3="-1.34692143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.81298712"
                                 y3="2.53001689"
                                 z3="0.13434275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.14539158"
                                 y3="1.81829946"
                                 z3="-1.33390925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.45751855"
                                 y3="1.01064341"
                                 z3="-0.48172059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.94877046"
                                 y3="-0.25487414"
                                 z3="1.75786879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.38148764"
                                 y3="0.00672517"
                                 z3="2.52384199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.50574165"
                                 y3="1.34260263"
                                 z3="2.34665688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.11106378"
                                 y3="3.20319147"
                                 z3="-0.36427171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.15405099"
                                 y3="3.11500087"
                                 z3="-3.19408386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.89660672"
                                 y3="3.62135456"
                                 z3="-1.88941778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.7651775"
                                 y3="4.21977092"
                                 z3="-1.95834199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.08844847"
                                 y3="0.17941826"
                                 z3="-0.74277262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.28340065"
                                 y3="1.13720973"
                                 z3="-1.61292812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.06512406"
                                 y3="0.43607498"
                                 z3="-2.48078822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.37237392"
                                 y3="-3.93551083"
                                 z3="0.31941358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.18577421"
                                 y3="-4.01339634"
                                 z3="-1.43229478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.72418371"
                                 y3="-2.55126115"
                                 z3="1.75168064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.07704948"
                                 y3="-2.74393999"
                                 z3="-2.55281048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.28936925"
                                 y3="-1.51662385"
                                 z3="2.07102834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.2888522"
                                 y3="-1.4929077"
                                 z3="0.62697861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.68946845"
                                 y3="0.58793234"
                                 z3="-0.49624301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.43353695"
                                 y3="0.2937781"
                                 z3="2.26356188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.26696987"
                                 y3="3.00492201"
                                 z3="-0.73417378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.01195865"
                                 y3="2.70566873"
                                 z3="2.03030752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.4267299"
                                 y3="4.07636582"
                                 z3="0.52640506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" 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 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.9101,-2.2436,-.7998;1.9457,-1.714,1.3737;-2.3094,-2.0307,-1.0425;3.5574,.8208,.5077;2.1073,1.1384,.3794;2.6632,-.1248,-.2702;4.5411,1.5874,-.3448;4.1187,.4467,1.8574;1.6011,2.2488,-.4676;2.1626,-1.418,.219;.5715,2.166,-1.3148;.1349,3.3468,-2.126;-.2177,.911,-1.5371;1.051,-3.3772,-.5597;-.3553,-2.904,-.4471;-1.0569,-2.481,.7287;-1.1715,-2.609,-1.4864;-2.2307,-1.9532,.3121;-3.3086,-1.2181,1.0217;-3.0959,.2747,.9033;-3.8828,1.0502,.0601;-2.0608,.8873,1.608;-3.6448,2.4138,-.0746;-1.82,2.246,1.4757;-2.6131,3.0154,.6314;1.5242,.942,1.2779;2.7748,-.0736,-1.3469;4.813,2.53,.1343;4.1454,1.8183,-1.3339;5.4575,1.0106,-.4817;4.9488,-.2549,1.7579;3.3815,.0067,2.5238;4.5057,1.3426,2.3467;2.1111,3.2032,-.3643;.1541,3.115,-3.1941;-.8966,3.6214,-1.8894;.7652,4.2198,-1.9583;-.0884,.1794,-.7428;-1.2834,1.1372,-1.6129;.0651,.4361,-2.4808;1.3724,-3.9355,.3194;1.1858,-4.0134,-1.4323;-.7242,-2.5513,1.7517;-1.077,-2.7439,-2.5528;-3.2894,-1.5166,2.071;-4.2889,-1.4929,.627;-4.6895,.5879,-.4962;-1.4335,.2938,2.2636;-4.267,3.0049,-.7342;-1.012,2.7057,2.0303;-2.4267,4.0764,.5264;</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 "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.910086"
                        y3="-2.243635"
                        z3="-0.799824"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.945691"
                        y3="-1.713983"
                        z3="1.37371"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.309424"
                        y3="-2.030702"
                        z3="-1.042476"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.557434"
                        y3="0.820768"
                        z3="0.507732"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.107273"
                        y3="1.138361"
                        z3="0.379352"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.66318"
                        y3="-0.124775"
                        z3="-0.270173"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.541058"
                        y3="1.587388"
                        z3="-0.344768"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.118718"
                        y3="0.446708"
                        z3="1.857436"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.601148"
                        y3="2.248754"
                        z3="-0.467604"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.162632"
                        y3="-1.418038"
                        z3="0.219005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.571455"
                        y3="2.165997"
                        z3="-1.314791"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.134911"
                        y3="3.346753"
                        z3="-2.125987"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.217693"
                        y3="0.911002"
                        z3="-1.537145"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.050965"
                        y3="-3.37718"
                        z3="-0.559674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.355307"
                        y3="-2.904019"
                        z3="-0.447138"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.056948"
                        y3="-2.480988"
                        z3="0.728694"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.171466"
                        y3="-2.608979"
                        z3="-1.486396"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.230735"
                        y3="-1.953153"
                        z3="0.312066"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.308557"
                        y3="-1.218122"
                        z3="1.021719"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.095908"
                        y3="0.274726"
                        z3="0.903344"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.882756"
                        y3="1.05024"
                        z3="0.060053"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.060833"
                        y3="0.887344"
                        z3="1.6080"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.644752"
                        y3="2.413798"
                        z3="-0.074557"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.820024"
                        y3="2.246036"
                        z3="1.47571"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.613055"
                        y3="3.015425"
                        z3="0.631408"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.524232"
                        y3="0.942008"
                        z3="1.277911"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.774828"
                        y3="-0.073608"
                        z3="-1.346921"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.812987"
                        y3="2.530017"
                        z3="0.134343"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.145392"
                        y3="1.818299"
                        z3="-1.333909"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.457519"
                        y3="1.010643"
                        z3="-0.481721"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.94877"
                        y3="-0.254874"
                        z3="1.757869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.381488"
                        y3="0.006725"
                        z3="2.523842"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.505742"
                        y3="1.342603"
                        z3="2.346657"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.111064"
                        y3="3.203191"
                        z3="-0.364272"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.154051"
                        y3="3.115001"
                        z3="-3.194084"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.896607"
                        y3="3.621355"
                        z3="-1.889418"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.765177"
                        y3="4.219771"
                        z3="-1.958342"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.088448"
                        y3="0.179418"
                        z3="-0.742773"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.283401"
                        y3="1.13721"
                        z3="-1.612928"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.065124"
                        y3="0.436075"
                        z3="-2.480788"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.372374"
                        y3="-3.935511"
                        z3="0.319414"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.185774"
                        y3="-4.013396"
                        z3="-1.432295"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.724184"
                        y3="-2.551261"
                        z3="1.751681"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.077049"
                        y3="-2.74394"
                        z3="-2.55281"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.289369"
                        y3="-1.516624"
                        z3="2.071028"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.288852"
                        y3="-1.492908"
                        z3="0.626979"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.689468"
                        y3="0.587932"
                        z3="-0.496243"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.433537"
                        y3="0.293778"
                        z3="2.263562"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.26697"
                        y3="3.004922"
                        z3="-0.734174"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.011959"
                        y3="2.705669"
                        z3="2.030308"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.42673"
                        y3="4.076366"
                        z3="0.526405"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" 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 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.9101,-2.2436,-.7998;1.9457,-1.714,1.3737;-2.3094,-2.0307,-1.0425;3.5574,.8208,.5077;2.1073,1.1384,.3794;2.6632,-.1248,-.2702;4.5411,1.5874,-.3448;4.1187,.4467,1.8574;1.6011,2.2488,-.4676;2.1626,-1.418,.219;.5715,2.166,-1.3148;.1349,3.3468,-2.126;-.2177,.911,-1.5371;1.051,-3.3772,-.5597;-.3553,-2.904,-.4471;-1.0569,-2.481,.7287;-1.1715,-2.609,-1.4864;-2.2307,-1.9532,.3121;-3.3086,-1.2181,1.0217;-3.0959,.2747,.9033;-3.8828,1.0502,.0601;-2.0608,.8873,1.608;-3.6448,2.4138,-.0746;-1.82,2.246,1.4757;-2.6131,3.0154,.6314;1.5242,.942,1.2779;2.7748,-.0736,-1.3469;4.813,2.53,.1343;4.1454,1.8183,-1.3339;5.4575,1.0106,-.4817;4.9488,-.2549,1.7579;3.3815,.0067,2.5238;4.5057,1.3426,2.3467;2.1111,3.2032,-.3643;.1541,3.115,-3.1941;-.8966,3.6214,-1.8894;.7652,4.2198,-1.9583;-.0884,.1794,-.7428;-1.2834,1.1372,-1.6129;.0651,.4361,-2.4808;1.3724,-3.9355,.3194;1.1858,-4.0134,-1.4323;-.7242,-2.5513,1.7517;-1.077,-2.7439,-2.5528;-3.2894,-1.5166,2.071;-4.2889,-1.4929,.627;-4.6895,.5879,-.4962;-1.4335,.2938,2.2636;-4.267,3.0049,-.7342;-1.012,2.7057,2.0303;-2.4267,4.0764,.5264;</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">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</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">1.5200 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">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</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">3043</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2436.4393</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1428.6334</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! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.73739597</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2282.29606931</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3362.03346527</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6004.35390962</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2642.32044435</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02783799</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.59624956</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.85885359</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00453877</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000221910689</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000221910689</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000443821378</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.464924019452</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">-525.2541 -524.6187 -523.0403 -283.3501 -281.2610 -281.1352 -280.9158 -280.2288 -279.9986 -279.9324 -279.9093 -279.8677 -279.7623 -279.7605 -279.6640 -279.6618 -279.6151 -279.6109 -279.6035 -279.4364 -279.2302 -279.1456 -279.1310 -279.1142 -279.1003 -33.6697 -33.5095 -31.0167 -27.3298 -26.7343 -25.4792 -25.1257 -25.0064 -23.6710 -23.4468 -23.2947 -22.8583 -21.9757 -21.7629 -21.7169 -21.5406 -20.3230 -19.4634 -19.0385 -18.9962 -18.6009 -18.0469 -17.4229 -17.1275 -17.0187 -16.7147 -16.4506 -16.2488 -15.7270 -15.5135 -15.3165 -15.2472 -15.0784 -14.9192 -14.6582 -14.4933 -14.3151 -14.2273 -14.0278 -13.9350 -13.8279 -13.6594 -13.5056 -13.4348 -13.1081 -13.0456 -12.9628 -12.8598 -12.7031 -12.6033 -12.4443 -12.3036 -12.0730 -11.9451 -11.7661 -11.6082 -11.5448 -11.1327 -10.5749 -10.3055 -10.1829 -9.9526 -9.3403 -9.2055 -8.6667 -8.4250 1.5799 1.6463 1.9254 2.3135 2.8103 3.1342 3.5136 3.5968 3.7485 3.8938 4.1205 4.3354 4.3967 4.5769 4.6132 4.7764 4.9070 4.9645 5.0346 5.1470 5.2525 5.3195 5.4233 5.5335 5.7289 5.8276 5.9117 6.0636 6.0842 6.2352 6.2739 6.3701 6.4329 6.5354 6.6417 6.6813 6.8357 6.9402 6.9627 7.0169 7.0991 7.2294 7.3392 7.5429 7.6258 7.8367 7.9740 8.1427 8.3102 8.3569 8.4612 8.5425 8.5581 8.6865 8.8563 8.8946 9.0797 9.3757 9.4664 9.5039 9.5624 9.6811 9.8743 9.9520 10.1763 10.3124 10.3247 10.4129 10.4388 10.6422 10.7640 10.8528 10.9205 11.0242 11.0416 11.3060 11.3763 11.5491 11.6296 11.7835 11.8469 11.8745 12.0269 12.1660 12.2965 12.3767 12.4845 12.5223 12.6724 12.7297 12.9019 12.9602 13.0506 13.2816 13.3085 13.3491 13.4160 13.5721 13.7081 13.7284 13.8110 13.9404 13.9665 13.9846 14.1901 14.2755 14.3119 14.3576 14.4873 14.5387 14.5944 14.7793 14.8258 14.9518 15.0315 15.1157 15.1872 15.2573 15.3180 15.4044 15.6042 15.6526 15.8062 15.8481 16.1067 16.1889 16.2553 16.3187 16.4494 16.5379 16.6010 16.7070 16.8177 16.8628 16.9774 16.9970 17.1278 17.3005 17.3990 17.4434 17.6747 17.7553 17.8323 17.9303 18.0032 18.2650 18.3729 18.4653 18.6669 18.7333 19.0247 19.0850 19.1705 19.2531 19.4476 19.5680 19.7181 19.9350 20.1328 20.1969 20.3475 20.4877 20.5334 20.7909 20.9279 20.9694 21.1285 21.2694 21.4951 21.5962 21.6325 21.9211 21.9816 22.1499 22.1847 22.2852 22.5679 22.7776 22.8548 23.0046 23.1247 23.2573 23.4086 23.6328 23.7750 23.9567 24.0304 24.1372 24.3830 24.6182 24.7077 24.9572 25.1647 25.2086 25.2875 25.4193 25.5274 25.7220 25.8713 26.0075 26.2290 26.2956 26.5345 26.7272 26.9843 27.0485 27.1352 27.2739 27.3166 27.6011 27.7323 27.8014 27.9515 28.1074 28.2735 28.4347 28.6117 28.7946 28.8179 28.8341 29.0338 29.3321 29.3674 29.4642 29.6874 29.7633 29.9674 29.9897 30.0812 30.1247 30.3776 30.4048 30.4766 30.7926 30.8690 30.9773 31.1005 31.2057 31.3631 31.3994 31.6896 31.7895 31.8993 32.0739 32.1024 32.3529 32.4466 32.5115 32.8054 32.9174 32.9431 33.1629 33.2787 33.4577 33.5536 33.5639 33.6469 33.7111 33.9297 33.9646 34.1786 34.2908 34.4972 34.6312 34.6635 34.7795 34.9336 34.9683 35.2584 35.3849 35.7142 35.8052 36.0169 36.0680 36.1278 36.3521 36.3728 36.5667 36.6491 36.8591 37.0234 37.1756 37.1813 37.3709 37.4252 37.5681 37.7322 37.9296 38.0457 38.2131 38.3265 38.4775 38.6476 38.7638 38.8940 38.9475 39.1006 39.2363 39.4758 39.5324 39.5810 39.7073 39.9384 40.0464 40.2698 40.3327 40.4844 40.7016 40.8693 40.9592 40.9920 41.0427 41.1325 41.2954 41.4328 41.7275 41.7844 41.9936 42.0069 42.1043 42.2043 42.2940 42.5783 42.6006 42.7869 43.0988 43.1447 43.2936 43.3714 43.4284 43.5177 43.8003 43.8133 43.9960 44.0389 44.1661 44.2877 44.4052 44.5845 44.6425 44.7884 44.8230 45.0922 45.2078 45.2652 45.2902 45.4126 45.5340 45.6909 46.0874 46.2814 46.3289 46.4348 46.5582 46.7700 46.9453 47.0113 47.1225 47.1634 47.2610 47.6149 47.7693 47.7916 48.0622 48.1471 48.2719 48.3150 48.4370 48.7098 48.9316 49.1363 49.2316 49.4748 49.5547 49.7922 50.0298 50.1139 50.4260 50.4817 50.6099 50.8761 51.0123 51.2319 51.3744 51.5189 51.6300 51.8869 52.4425 52.5629 52.7482 52.9324 53.0424 53.4992 53.9011 54.0137 54.2655 54.5912 54.8633 55.0356 55.2273 55.4471 55.6085 55.6853 56.0658 56.2381 56.3104 56.8760 57.0386 57.2589 57.5404 57.5951 57.7418 57.9022 57.9920 58.4833 58.7742 58.8308 59.1928 59.3693 59.5290 59.7874 60.0191 60.2077 60.2918 60.4451 60.8629 61.0905 61.4061 61.7198 62.0177 62.2643 62.4001 62.4708 62.7810 63.0907 63.2966 63.4178 63.7222 63.7325 64.2122 64.4300 64.5771 64.9765 65.3942 65.6938 65.8577 65.9572 66.2761 66.8302 67.0929 67.2572 67.5141 67.5554 67.7927 68.0860 68.2606 68.7516 68.8532 69.2978 69.5426 69.8560 69.9616 70.0997 70.4607 70.7416 70.8883 71.0778 71.2984 71.5646 71.7194 72.1596 72.2162 72.3917 72.4969 72.6154 72.9600 73.2724 73.6525 73.7159 73.7793 74.2043 74.3869 74.4221 74.6589 74.8033 75.2016 75.2638 75.5851 75.7076 75.9169 76.1659 76.4699 76.5415 76.8182 77.1336 77.2423 77.3058 77.4866 77.6000 77.7412 77.7487 77.8550 77.9635 78.1568 78.3508 78.4676 78.6517 78.7459 78.8081 79.0578 79.1242 79.2254 79.4702 79.4870 79.6054 79.6314 79.9479 80.0576 80.2473 80.3129 80.6002 80.6521 80.8437 81.0567 81.2167 81.2734 81.6089 81.7092 81.7287 82.0244 82.1535 82.2113 82.4283 82.4344 82.5656 82.6502 82.7579 82.9899 83.1495 83.3411 83.4477 83.5580 83.6295 83.9239 84.0191 84.0755 84.2844 84.3795 84.4733 84.5897 84.9135 84.9744 85.0851 85.1877 85.2856 85.3462 85.5998 85.7051 85.8471 85.9908 86.1384 86.2559 86.4295 86.5518 86.6610 86.7675 86.7942 86.8943 86.9937 87.0689 87.2110 87.4203 87.4478 87.6279 87.7139 87.7988 87.9808 88.1148 88.2855 88.4292 88.5417 88.6378 88.8045 89.0435 89.1417 89.2166 89.2691 89.5670 89.6159 89.7191 89.8058 90.0293 90.1325 90.2272 90.3016 90.3325 90.5824 90.6676 90.9320 91.0074 91.1264 91.2844 91.3924 91.5645 91.6133 91.7924 92.0332 92.0952 92.3908 92.4319 92.5260 92.5714 92.7893 92.8764 92.9342 93.1275 93.4239 93.4965 93.5788 93.6459 93.7356 93.8421 93.9939 94.0667 94.2382 94.3655 94.4109 94.5346 94.7054 94.7377 94.8685 95.0751 95.1425 95.2493 95.3486 95.5590 95.6553 95.7130 95.8659 95.9219 96.1861 96.3224 96.5397 96.6303 96.7687 96.9256 97.1441 97.3402 97.3653 97.5174 97.7321 97.8283 98.0289 98.1046 98.2658 98.3613 98.4545 98.5266 98.7295 98.8371 98.8789 99.0481 99.1794 99.2092 99.3521 99.5306 99.5812 99.6512 99.7184 99.8986 99.9805 100.2013 100.3215 100.4830 100.7369 100.8719 100.9569 101.1096 101.1566 101.3781 101.6561 101.8460 101.9406 102.2107 102.3344 102.5904 102.6279 102.7039 102.8939 103.0511 103.0839 103.3089 103.4107 103.5199 103.7157 103.8543 104.1363 104.2220 104.2689 104.6734 104.8408 105.1130 105.2198 105.5358 105.5787 105.7040 105.7666 106.0034 106.0927 106.4230 106.5203 106.6068 106.7074 106.7420 106.9961 107.1446 107.2291 107.5318 107.6112 107.7607 108.0509 108.1738 108.2448 108.4989 108.5502 108.6547 108.8055 109.0593 109.2650 109.4049 109.4214 109.5787 109.9384 110.0053 110.0399 110.2771 110.3180 110.5027 110.7682 110.9686 111.0675 111.1348 111.3218 111.4123 111.5079 111.6050 111.6528 111.8515 111.9533 112.1434 112.5223 112.5485 112.8640 112.9523 113.0213 113.0907 113.2705 113.3562 113.4197 113.6317 113.8939 114.0652 114.1904 114.4986 114.6470 114.7548 115.0355 115.1765 115.3113 115.3972 115.4970 115.6656 115.7482 115.8191 115.9555 116.1269 116.2012 116.3314 116.4599 116.5059 116.6133 116.8188 116.8940 117.2263 117.3272 117.4282 117.5712 117.7551 117.7629 117.9661 118.0249 118.0983 118.3701 118.5220 118.7155 118.8029 118.8830 118.9719 119.1356 119.2044 119.3782 119.5274 119.6636 119.8754 120.0715 120.2296 120.3689 120.5467 120.7233 120.8560 120.8705 121.0341 121.2436 121.4429 121.6235 121.9033 122.0366 122.2408 122.3610 122.6315 122.9240 123.3579 123.4506 123.6996 123.8733 123.9804 124.0550 124.2462 124.5696 125.0063 125.3568 125.5134 125.6396 125.7491 125.8760 126.0525 126.3699 126.5451 126.6586 126.8736 127.1861 127.3290 127.8297 128.0344 128.2310 128.2388 128.5613 128.9342 129.2598 129.3722 129.5952 129.6977 129.9676 130.1464 130.3277 130.5028 130.5904 130.9213 131.0046 131.1221 131.3668 131.7655 131.9892 132.1002 132.4135 132.4731 132.7024 132.7521 132.8963 133.2102 133.3651 133.4594 133.4934 133.7429 134.0676 134.4194 134.4957 134.7148 134.9337 135.1202 135.3467 135.6157 135.8555 136.1539 136.3917 136.6315 136.6443 136.9975 137.3570 137.7608 138.1183 138.3432 138.7273 138.9667 139.1431 139.2797 139.5393 140.0435 140.5941 140.6746 140.9532 141.3074 141.5007 141.6796 141.8166 141.9293 142.4138 142.6723 142.7762 143.0214 143.1704 143.5491 143.5995 143.7620 143.9721 144.4339 144.7036 144.8469 144.8700 145.0848 145.3482 145.4375 145.6884 145.7931 145.8347 146.0892 146.5390 146.8198 147.1871 147.4603 147.5998 147.6668 147.9244 148.2218 148.4913 148.6828 149.0378 149.1423 149.2812 149.5148 149.6393 149.8136 150.0063 150.2633 150.4541 150.6182 150.8845 150.9303 151.0929 151.4274 151.7605 151.9332 152.0624 152.1762 152.1891 152.5176 152.7031 152.7820 153.2366 153.3278 153.4580 153.8184 153.8623 154.4522 154.7205 154.8031 155.2600 155.6963 156.0874 156.4385 156.9312 157.5742 157.7845 158.0532 158.1224 158.4412 158.6025 159.2420 159.3694 159.5867 159.7623 159.8486 159.9038 160.6010 160.8328 160.9616 161.1127 161.5138 161.7064 162.4024 162.9139 163.5159 164.2242 165.0488 166.0564 168.0092 168.6521 168.9556 169.8932 172.1792 172.4329 172.6459 176.1426 178.7896 179.0222 179.4053 181.7480 184.7875 185.4608 186.3197 186.8576 188.5590 188.8250 189.3804 189.5886 192.1483 193.7436 196.0014 199.3010 201.5396 204.2869 204.6340 206.9313 620.9219 623.1781 624.5693 626.3033 632.4073 633.0988 634.8824 635.4859 636.3018 637.4817 638.2972 639.8975 640.5112 641.9174 642.6985 643.5436 645.2910 647.9540 650.9106 651.5572 652.7933 659.5803 1201.2312 1207.0721 1210.6147</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">-0.293903 -0.499743 -0.278900 0.160940 0.002848 -0.094450 -0.287067 -0.290009 -0.305861 0.385343 -0.017000 -0.225561 -0.211867 0.078593 -0.071803 -0.292940 -0.052129 0.187040 -0.045653 0.056338 -0.199727 -0.213470 -0.128160 -0.142479 -0.210296 0.099833 0.093632 0.099509 0.093089 0.098650 0.100488 0.090380 0.094362 0.121897 0.101695 0.091463 0.091017 0.019769 0.102556 0.125597 0.118066 0.123953 0.160556 0.177537 0.116349 0.107344 0.140816 0.140812 0.158242 0.159072 0.163232</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">8.2939 8.4997 8.2789 5.8391 5.9972 6.0945 6.2871 6.2900 6.3059 5.6147 6.0170 6.2256 6.2119 5.9214 6.0718 6.2929 6.0521 5.8130 6.0457 5.9437 6.1997 6.2135 6.1282 6.1425 6.2103 0.9002 0.9064 0.9005 0.9069 0.9013 0.8995 0.9096 0.9056 0.8781 0.8983 0.9085 0.9090 0.9802 0.8974 0.8744 0.8819 0.8760 0.8394 0.8225 0.8837 0.8927 0.8592 0.8592 0.8418 0.8409 0.8368</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">-0.2939 -0.4997 -0.2789 0.1609 0.0028 -0.0945 -0.2871 -0.2900 -0.3059 0.3853 -0.0170 -0.2256 -0.2119 0.0786 -0.0718 -0.2929 -0.0521 0.1870 -0.0457 0.0563 -0.1997 -0.2135 -0.1282 -0.1425 -0.2103 0.0998 0.0936 0.0995 0.0931 0.0987 0.1005 0.0904 0.0944 0.1219 0.1017 0.0915 0.0910 0.0198 0.1026 0.1256 0.1181 0.1240 0.1606 0.1775 0.1163 0.1073 0.1408 0.1408 0.1582 0.1591 0.1632</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1024 1.9936 2.2521 3.7195 3.7770 3.8174 3.9055 3.8820 3.8529 4.1565 3.7211 3.9248 3.9111 3.8436 3.6370 3.9598 3.9208 3.6445 3.8154 3.5603 3.9408 3.8665 3.8446 3.8160 3.8521 1.0228 1.0317 1.0004 1.0025 1.0027 0.9988 1.0211 1.0005 1.0050 0.9961 0.9971 1.0066 1.0144 1.0011 1.0034 1.0085 0.9961 1.0150 0.9931 1.0079 1.0139 1.0045 1.0065 0.9898 0.9911 0.9889</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1024 1.9936 2.2521 3.7195 3.7770 3.8174 3.9055 3.8820 3.8529 4.1565 3.7211 3.9248 3.9111 3.8436 3.6370 3.9598 3.9208 3.6445 3.8154 3.5603 3.9408 3.8665 3.8446 3.8160 3.8521 1.0228 1.0317 1.0004 1.0025 1.0027 0.9988 1.0211 1.0005 1.0050 0.9961 0.9971 1.0066 1.0144 1.0011 1.0034 1.0085 0.9961 1.0150 0.9931 1.0079 1.0139 1.0045 1.0065 0.9898 0.9911 0.9889</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">1.1872 0.8613 1.8505 1.1085 1.0575 0.9711 0.8945 0.9227 0.9229 0.8641 0.9373 1.0013 1.0212 1.0192 0.9977 0.9906 0.9908 0.9958 0.9929 0.9901 1.8538 1.0022 0.9755 0.9498 0.9833 0.9780 0.9959 0.9939 0.9952 0.9758 0.9130 1.0232 0.9821 1.1782 1.6450 1.6532 0.9687 0.9846 0.9081 0.8843 1.0148 1.0131 1.3653 1.3147 1.4233 0.9969 1.4134 1.0068 1.3949 0.9890 1.3480 0.9967 0.9951</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">-0.031393933</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.768789900181</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">10.94356 -11.12294 -0.17937 16.49296 -16.13522 0.35775 -2.98714 2.08778 -0.89935</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.98438</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.50208</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
