<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O 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 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.341023"
                        y3="-2.406977"
                        z3="1.997786"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.508808"
                        y3="1.379986"
                        z3="0.463762"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.064977"
                        y3="2.448595"
                        z3="-1.448436"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.076105"
                        y3="-1.97156"
                        z3="2.949297"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.668357"
                        y3="1.427565"
                        z3="1.588838"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.039227"
                        y3="-0.66735"
                        z3="-1.222064"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.642496"
                        y3="-1.161458"
                        z3="-1.006325"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.885481"
                        y3="0.243187"
                        z3="-1.569674"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.956805"
                        y3="-0.386396"
                        z3="-0.05772"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.778296"
                        y3="-1.236867"
                        z3="-2.412147"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.075012"
                        y3="-1.379822"
                        z3="0.333961"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.455798"
                        y3="1.473539"
                        z3="-0.862205"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.837062"
                        y3="-1.8216"
                        z3="0.561027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.224156"
                        y3="-2.143105"
                        z3="-0.442183"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.396176"
                        y3="-2.035615"
                        z3="1.961712"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.582633"
                        y3="-1.993596"
                        z3="0.245486"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.840632"
                        y3="2.387838"
                        z3="1.236678"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.364426"
                        y3="2.212755"
                        z3="1.180677"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.551909"
                        y3="2.775253"
                        z3="0.236257"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.381333"
                        y3="1.405371"
                        z3="1.973429"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.768317"
                        y3="2.261707"
                        z3="0.529981"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.09263"
                        y3="2.370702"
                        z3="-0.133601"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.44003"
                        y3="1.121202"
                        z3="-0.911735"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.659086"
                        y3="0.738853"
                        z3="-1.999957"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.520429"
                        y3="0.325823"
                        z3="-0.553269"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.958874"
                        y3="-0.407334"
                        z3="-2.717909"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.82188"
                        y3="-0.826185"
                        z3="-1.268542"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.043209"
                        y3="-1.195347"
                        z3="-2.353476"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.267033"
                        y3="-1.847891"
                        z3="-1.759455"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.692867"
                        y3="0.341203"
                        z3="-2.631704"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.45903"
                        y3="0.022959"
                        z3="0.815408"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.458806"
                        y3="-1.306953"
                        z3="0.244547"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.728086"
                        y3="0.32532"
                        z3="-0.356097"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.110378"
                        y3="-1.445073"
                        z3="-3.248943"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.54283"
                        y3="-0.542718"
                        z3="-2.764684"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.273404"
                        y3="-2.171559"
                        z3="-2.143811"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.702998"
                        y3="-1.201304"
                        z3="1.198182"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.101484"
                        y3="-3.172503"
                        z3="-0.792875"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.180782"
                        y3="-1.492557"
                        z3="-1.316904"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.334642"
                        y3="-2.653189"
                        z3="-0.180655"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.950566"
                        y3="-0.972883"
                        z3="0.174522"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.212396"
                        y3="2.241485"
                        z3="2.249368"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.137134"
                        y3="3.383009"
                        z3="0.903219"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.317235"
                        y3="3.458677"
                        z3="-0.562855"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.134801"
                        y3="0.779201"
                        z3="2.816489"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.874401"
                        y3="2.581768"
                        z3="0.600544"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.060551"
                        y3="3.229526"
                        z3="-0.807452"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.803429"
                        y3="1.341692"
                        z3="-2.28193"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.132924"
                        y3="0.605643"
                        z3="0.295318"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.347131"
                        y3="-0.685612"
                        z3="-3.566484"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.667281"
                        y3="-1.434728"
                        z3="-0.975162"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.279362"
                        y3="-2.089969"
                        z3="-2.914698"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C23H24O4S">
                  <atomArray count="23 24 4 1" elementType="C H O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.3086999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.341,-2.407,1.9978;2.5088,1.38,.4638;2.065,2.4486,-1.4484;1.0761,-1.9716,2.9493;-1.6684,1.4276,1.5888;4.0392,-.6673,-1.2221;2.6425,-1.1615,-1.0063;2.8855,.2432,-1.5697;4.9568,-.3864,-.0577;4.7783,-1.2369,-2.4121;2.075,-1.3798,.334;2.4558,1.4735,-.8622;.8371,-1.8216,.561;-.2242,-2.1431,-.4422;.3962,-2.0356,1.9617;-1.5826,-1.9936,.2455;1.8406,2.3878,1.2367;.3644,2.2128,1.1807;-.5519,2.7753,.2363;-.3813,1.4054,1.9734;-1.7683,2.2617,.53;-3.0926,2.3707,-.1336;-3.44,1.1212,-.9117;-2.6591,.7389,-2;-4.5204,.3258,-.5533;-2.9589,-.4073,-2.7179;-4.8219,-.8262,-1.2685;-4.0432,-1.1953,-2.3535;2.267,-1.8479,-1.7595;2.6929,.3412,-2.6317;4.459,.023,.8154;5.4588,-1.307,.2445;5.7281,.3253,-.3561;4.1104,-1.4451,-3.2489;5.5428,-.5427,-2.7647;5.2734,-2.1716,-2.1438;2.703,-1.2013,1.1982;-.1015,-3.1725,-.7929;-.1808,-1.4926,-1.3169;-2.3346,-2.6532,-.1807;-1.9506,-.9729,.1745;2.2124,2.2415,2.2494;2.1371,3.383,.9032;-.3172,3.4587,-.5629;-.1348,.7792,2.8165;-3.8744,2.5818,.6005;-3.0606,3.2295,-.8075;-1.8034,1.3417,-2.2819;-5.1329,.6056,.2953;-2.3471,-.6856,-3.5665;-5.6673,-1.4347,-.9752;-4.2794,-2.09,-2.9147;</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">1638</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">210</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1215</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2895.9748336998 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">6.547e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.290 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">0.247 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.542 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.3410228"
                                 y3="-2.40697732"
                                 z3="1.99778631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.50880774"
                                 y3="1.37998557"
                                 z3="0.46376209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.0649769"
                                 y3="2.44859498"
                                 z3="-1.44843625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.07610463"
                                 y3="-1.97156002"
                                 z3="2.94929741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.66835658"
                                 y3="1.42756546"
                                 z3="1.58883849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.039227"
                                 y3="-0.66735"
                                 z3="-1.22206447">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.6424958"
                                 y3="-1.16145753"
                                 z3="-1.00632528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.88548081"
                                 y3="0.24318709"
                                 z3="-1.56967378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.95680493"
                                 y3="-0.38639612"
                                 z3="-0.05772038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.77829607"
                                 y3="-1.23686677"
                                 z3="-2.4121471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.07501233"
                                 y3="-1.37982198"
                                 z3="0.33396143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.45579778"
                                 y3="1.47353886"
                                 z3="-0.86220471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.83706211"
                                 y3="-1.82160012"
                                 z3="0.56102675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.2241562"
                                 y3="-2.14310495"
                                 z3="-0.44218332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.3961765"
                                 y3="-2.03561471"
                                 z3="1.9617119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.58263307"
                                 y3="-1.99359557"
                                 z3="0.2454855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.84063161"
                                 y3="2.38783822"
                                 z3="1.23667773">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.36442648"
                                 y3="2.21275527"
                                 z3="1.18067658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.55190929"
                                 y3="2.77525326"
                                 z3="0.23625706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.38133336"
                                 y3="1.40537123"
                                 z3="1.97342861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.76831672"
                                 y3="2.26170651"
                                 z3="0.52998133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.09263025"
                                 y3="2.37070204"
                                 z3="-0.13360123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.44003043"
                                 y3="1.12120171"
                                 z3="-0.911735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.65908615"
                                 y3="0.73885322"
                                 z3="-1.99995683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.52042886"
                                 y3="0.32582327"
                                 z3="-0.55326891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.9588743"
                                 y3="-0.40733398"
                                 z3="-2.71790855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.82187954"
                                 y3="-0.82618453"
                                 z3="-1.26854192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.04320894"
                                 y3="-1.19534714"
                                 z3="-2.35347556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.26703349"
                                 y3="-1.8478906"
                                 z3="-1.75945504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.69286706"
                                 y3="0.34120254"
                                 z3="-2.63170389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.45902977"
                                 y3="0.02295905"
                                 z3="0.81540783">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.4588065"
                                 y3="-1.30695287"
                                 z3="0.24454664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.72808609"
                                 y3="0.32531997"
                                 z3="-0.35609712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.11037836"
                                 y3="-1.44507339"
                                 z3="-3.24894266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.54283013"
                                 y3="-0.54271824"
                                 z3="-2.76468355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.27340425"
                                 y3="-2.17155911"
                                 z3="-2.14381083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.70299825"
                                 y3="-1.20130388"
                                 z3="1.19818245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.10148401"
                                 y3="-3.17250337"
                                 z3="-0.79287474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.18078156"
                                 y3="-1.49255692"
                                 z3="-1.31690402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.33464219"
                                 y3="-2.65318872"
                                 z3="-0.18065454">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.95056569"
                                 y3="-0.9728833"
                                 z3="0.17452163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.21239576"
                                 y3="2.24148514"
                                 z3="2.2493679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.13713378"
                                 y3="3.38300882"
                                 z3="0.90321945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.31723485"
                                 y3="3.45867698"
                                 z3="-0.56285492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.13480057"
                                 y3="0.77920096"
                                 z3="2.81648855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.87440114"
                                 y3="2.5817676"
                                 z3="0.60054396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.06055138"
                                 y3="3.22952603"
                                 z3="-0.80745201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.80342875"
                                 y3="1.34169167"
                                 z3="-2.28192956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.13292429"
                                 y3="0.60564273"
                                 z3="0.29531792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.34713051"
                                 y3="-0.68561165"
                                 z3="-3.56648445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.66728136"
                                 y3="-1.43472766"
                                 z3="-0.97516232">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.27936244"
                                 y3="-2.08996948"
                                 z3="-2.91469808">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H24O4S">
                           <atomArray count="23 24 4 1" elementType="C H O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.3086999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.341,-2.407,1.9978;2.5088,1.38,.4638;2.065,2.4486,-1.4484;1.0761,-1.9716,2.9493;-1.6684,1.4276,1.5888;4.0392,-.6673,-1.2221;2.6425,-1.1615,-1.0063;2.8855,.2432,-1.5697;4.9568,-.3864,-.0577;4.7783,-1.2369,-2.4121;2.075,-1.3798,.334;2.4558,1.4735,-.8622;.8371,-1.8216,.561;-.2242,-2.1431,-.4422;.3962,-2.0356,1.9617;-1.5826,-1.9936,.2455;1.8406,2.3878,1.2367;.3644,2.2128,1.1807;-.5519,2.7753,.2363;-.3813,1.4054,1.9734;-1.7683,2.2617,.53;-3.0926,2.3707,-.1336;-3.44,1.1212,-.9117;-2.6591,.7389,-2;-4.5204,.3258,-.5533;-2.9589,-.4073,-2.7179;-4.8219,-.8262,-1.2685;-4.0432,-1.1953,-2.3535;2.267,-1.8479,-1.7595;2.6929,.3412,-2.6317;4.459,.023,.8154;5.4588,-1.307,.2445;5.7281,.3253,-.3561;4.1104,-1.4451,-3.2489;5.5428,-.5427,-2.7647;5.2734,-2.1716,-2.1438;2.703,-1.2013,1.1982;-.1015,-3.1725,-.7929;-.1808,-1.4926,-1.3169;-2.3346,-2.6532,-.1807;-1.9506,-.9729,.1745;2.2124,2.2415,2.2494;2.1371,3.383,.9032;-.3172,3.4587,-.5629;-.1348,.7792,2.8165;-3.8744,2.5818,.6005;-3.0606,3.2295,-.8075;-1.8034,1.3417,-2.2819;-5.1329,.6056,.2953;-2.3471,-.6856,-3.5665;-5.6673,-1.4347,-.9752;-4.2794,-2.09,-2.9147;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="-1.341023"
                        y3="-2.406977"
                        z3="1.997786"/>
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                        id="a2"
                        x3="2.508808"
                        y3="1.379986"
                        z3="0.463762"/>
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                        id="a3"
                        x3="2.064977"
                        y3="2.448595"
                        z3="-1.448436"/>
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                        id="a4"
                        x3="1.076105"
                        y3="-1.97156"
                        z3="2.949297"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.668357"
                        y3="1.427565"
                        z3="1.588838"/>
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                        id="a6"
                        x3="4.039227"
                        y3="-0.66735"
                        z3="-1.222064"/>
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                        id="a7"
                        x3="2.642496"
                        y3="-1.161458"
                        z3="-1.006325"/>
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                        id="a8"
                        x3="2.885481"
                        y3="0.243187"
                        z3="-1.569674"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.956805"
                        y3="-0.386396"
                        z3="-0.05772"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.778296"
                        y3="-1.236867"
                        z3="-2.412147"/>
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                        id="a11"
                        x3="2.075012"
                        y3="-1.379822"
                        z3="0.333961"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.455798"
                        y3="1.473539"
                        z3="-0.862205"/>
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                        id="a13"
                        x3="0.837062"
                        y3="-1.8216"
                        z3="0.561027"/>
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                        id="a14"
                        x3="-0.224156"
                        y3="-2.143105"
                        z3="-0.442183"/>
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                        id="a15"
                        x3="0.396176"
                        y3="-2.035615"
                        z3="1.961712"/>
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                        id="a16"
                        x3="-1.582633"
                        y3="-1.993596"
                        z3="0.245486"/>
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                        id="a17"
                        x3="1.840632"
                        y3="2.387838"
                        z3="1.236678"/>
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                        id="a18"
                        x3="0.364426"
                        y3="2.212755"
                        z3="1.180677"/>
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                        id="a19"
                        x3="-0.551909"
                        y3="2.775253"
                        z3="0.236257"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.381333"
                        y3="1.405371"
                        z3="1.973429"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.768317"
                        y3="2.261707"
                        z3="0.529981"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.09263"
                        y3="2.370702"
                        z3="-0.133601"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.44003"
                        y3="1.121202"
                        z3="-0.911735"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.659086"
                        y3="0.738853"
                        z3="-1.999957"/>
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                        id="a25"
                        x3="-4.520429"
                        y3="0.325823"
                        z3="-0.553269"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.958874"
                        y3="-0.407334"
                        z3="-2.717909"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.82188"
                        y3="-0.826185"
                        z3="-1.268542"/>
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                        id="a28"
                        x3="-4.043209"
                        y3="-1.195347"
                        z3="-2.353476"/>
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                        id="a29"
                        x3="2.267033"
                        y3="-1.847891"
                        z3="-1.759455"/>
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                        id="a30"
                        x3="2.692867"
                        y3="0.341203"
                        z3="-2.631704"/>
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                        id="a31"
                        x3="4.45903"
                        y3="0.022959"
                        z3="0.815408"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.458806"
                        y3="-1.306953"
                        z3="0.244547"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.728086"
                        y3="0.32532"
                        z3="-0.356097"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.110378"
                        y3="-1.445073"
                        z3="-3.248943"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.54283"
                        y3="-0.542718"
                        z3="-2.764684"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.273404"
                        y3="-2.171559"
                        z3="-2.143811"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.702998"
                        y3="-1.201304"
                        z3="1.198182"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.101484"
                        y3="-3.172503"
                        z3="-0.792875"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.180782"
                        y3="-1.492557"
                        z3="-1.316904"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.334642"
                        y3="-2.653189"
                        z3="-0.180655"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.950566"
                        y3="-0.972883"
                        z3="0.174522"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.212396"
                        y3="2.241485"
                        z3="2.249368"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.137134"
                        y3="3.383009"
                        z3="0.903219"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.317235"
                        y3="3.458677"
                        z3="-0.562855"/>
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                        id="a45"
                        x3="-0.134801"
                        y3="0.779201"
                        z3="2.816489"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.874401"
                        y3="2.581768"
                        z3="0.600544"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.060551"
                        y3="3.229526"
                        z3="-0.807452"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.803429"
                        y3="1.341692"
                        z3="-2.28193"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.132924"
                        y3="0.605643"
                        z3="0.295318"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.347131"
                        y3="-0.685612"
                        z3="-3.566484"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.667281"
                        y3="-1.434728"
                        z3="-0.975162"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.279362"
                        y3="-2.089969"
                        z3="-2.914698"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C23H24O4S">
                  <atomArray count="23 24 4 1" elementType="C H O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.3086999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.341,-2.407,1.9978;2.5088,1.38,.4638;2.065,2.4486,-1.4484;1.0761,-1.9716,2.9493;-1.6684,1.4276,1.5888;4.0392,-.6673,-1.2221;2.6425,-1.1615,-1.0063;2.8855,.2432,-1.5697;4.9568,-.3864,-.0577;4.7783,-1.2369,-2.4121;2.075,-1.3798,.334;2.4558,1.4735,-.8622;.8371,-1.8216,.561;-.2242,-2.1431,-.4422;.3962,-2.0356,1.9617;-1.5826,-1.9936,.2455;1.8406,2.3878,1.2367;.3644,2.2128,1.1807;-.5519,2.7753,.2363;-.3813,1.4054,1.9734;-1.7683,2.2617,.53;-3.0926,2.3707,-.1336;-3.44,1.1212,-.9117;-2.6591,.7389,-2;-4.5204,.3258,-.5533;-2.9589,-.4073,-2.7179;-4.8219,-.8262,-1.2685;-4.0432,-1.1953,-2.3535;2.267,-1.8479,-1.7595;2.6929,.3412,-2.6317;4.459,.023,.8154;5.4588,-1.307,.2445;5.7281,.3253,-.3561;4.1104,-1.4451,-3.2489;5.5428,-.5427,-2.7647;5.2734,-2.1716,-2.1438;2.703,-1.2013,1.1982;-.1015,-3.1725,-.7929;-.1808,-1.4926,-1.3169;-2.3346,-2.6532,-.1807;-1.9506,-.9729,.1745;2.2124,2.2415,2.2494;2.1371,3.383,.9032;-.3172,3.4587,-.5629;-.1348,.7792,2.8165;-3.8744,2.5818,.6005;-3.0606,3.2295,-.8075;-1.8034,1.3417,-2.2819;-5.1329,.6056,.2953;-2.3471,-.6856,-3.5665;-5.6673,-1.4347,-.9752;-4.2794,-2.09,-2.9147;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1590.07707370</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2895.97483370</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4486.05190740</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7931.56589952</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3445.51399212</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3174.36395216</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1584.28687846</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00365476</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.999981407854</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.999981407854</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">209.999962815708</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-135.016279843849</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1215"
                            units="nonsi:electronvolt">-2420.4712 -525.2517 -524.6473 -522.8877 -522.8794 -283.2841 -282.4985 -281.4983 -281.1755 -280.9895 -280.7392 -280.5062 -280.4879 -280.4309 -280.2697 -280.2334 -280.2097 -280.1204 -280.0451 -279.9964 -279.9776 -279.9410 -279.9281 -279.9089 -279.8064 -279.7275 -279.5832 -279.5128 -219.0143 -163.3240 -163.2195 -163.1184 -33.7877 -33.5883 -31.6895 -30.9993 -27.8236 -27.0292 -26.4901 -25.5357 -25.2483 -24.5574 -23.8508 -23.7536 -23.5582 -23.0015 -22.6407 -22.2821 -21.8661 -21.4817 -20.4637 -19.8019 -19.4669 -19.3163 -19.1166 -18.7302 -17.7920 -17.6924 -17.2606 -17.2205 -17.0236 -16.3621 -16.2988 -16.0778 -16.0247 -15.7579 -15.6409 -15.4233 -15.3182 -15.2376 -15.1456 -14.8186 -14.5501 -14.3984 -14.3827 -14.2308 -14.0491 -13.9489 -13.8873 -13.8282 -13.5234 -13.5133 -13.3506 -13.2947 -13.2639 -13.0297 -12.9374 -12.7576 -12.4837 -12.2555 -12.0965 -12.0667 -11.8759 -11.6123 -11.3736 -11.0809 -10.7945 -10.2564 -10.0057 -9.6120 -9.4982 -9.4429 -9.2148 -8.8887 -8.4949 0.4101 1.3678 1.4416 2.2151 2.2891 2.6415 2.7841 3.1242 3.2657 3.4554 3.5624 3.7047 3.7162 4.0023 4.0760 4.2767 4.3357 4.4373 4.5653 4.5955 4.6850 4.8635 4.9072 5.0245 5.0652 5.2154 5.3705 5.4268 5.5472 5.6600 5.7864 5.9096 6.0308 6.1119 6.1852 6.2539 6.3023 6.3864 6.5287 6.5679 6.6351 6.8061 6.9288 6.9952 7.0895 7.1963 7.2528 7.4748 7.5974 7.7051 7.8900 8.1183 8.2258 8.2584 8.3436 8.3574 8.4786 8.6021 8.7535 8.8285 8.9369 9.0422 9.1510 9.2458 9.3259 9.5292 9.6603 9.7975 9.8278 9.9322 10.0461 10.1625 10.2996 10.4740 10.5309 10.6101 10.6744 10.7422 10.9109 10.9680 11.2138 11.2540 11.3337 11.4179 11.4674 11.5864 11.7046 11.8336 11.8845 11.9795 12.0298 12.1676 12.2775 12.3253 12.4114 12.4741 12.5999 12.7061 12.7341 12.7541 12.9790 12.9994 13.1071 13.1457 13.2672 13.3839 13.4607 13.5401 13.5822 13.6366 13.7770 13.8601 13.9481 13.9797 14.0302 14.2184 14.2442 14.2843 14.4474 14.4921 14.5477 14.6372 14.7485 14.8208 14.8352 14.9704 15.1405 15.1557 15.3606 15.4518 15.4829 15.6752 15.7458 15.8397 15.9168 15.9950 16.0990 16.1390 16.1996 16.3403 16.3505 16.4669 16.5970 16.7788 16.9072 16.9390 17.0051 17.0967 17.2896 17.3755 17.4613 17.5824 17.7518 17.8410 17.9882 18.1534 18.2226 18.4156 18.5290 18.6306 18.7032 18.8690 18.9661 19.1712 19.1892 19.3090 19.4140 19.6696 19.7250 19.8076 20.0280 20.1719 20.3083 20.4619 20.5665 20.8392 20.8885 20.9945 21.0915 21.2663 21.4283 21.4690 21.5918 21.7637 21.8309 21.9061 21.9879 22.1771 22.3795 22.4372 22.6746 22.7910 22.9009 23.0689 23.2649 23.4688 23.6688 23.7412 23.8104 23.9311 24.0162 24.1129 24.2992 24.3470 24.5367 24.5629 24.6354 24.8473 24.9271 25.1138 25.1802 25.3495 25.6531 25.8594 25.9182 26.1619 26.2446 26.3336 26.4674 26.7252 26.8133 26.9701 27.1016 27.1669 27.3465 27.4733 27.6552 27.7108 27.8473 28.0548 28.0807 28.1507 28.2463 28.4071 28.5105 28.6651 28.7555 28.9235 28.9989 29.2199 29.3676 29.4345 29.4861 29.5843 29.6915 29.8068 30.0849 30.1257 30.1636 30.3525 30.5407 30.5953 30.7214 30.8187 30.9573 31.0846 31.2921 31.3655 31.5205 31.6547 31.7959 31.8590 31.9825 32.1641 32.3122 32.3590 32.5104 32.6013 32.7943 32.8692 32.9479 33.0460 33.1035 33.2183 33.4287 33.4976 33.6656 33.9205 34.0074 34.1406 34.2947 34.4687 34.5366 34.6007 34.7676 34.8717 35.0370 35.0749 35.4327 35.5089 35.6297 35.6378 35.7331 35.8826 35.9097 36.0913 36.1678 36.3248 36.4025 36.5353 36.8177 37.0426 37.1665 37.2981 37.3606 37.4483 37.5336 37.7860 37.9085 37.9702 38.1292 38.1941 38.3889 38.4068 38.7174 38.7317 38.9878 39.0587 39.1720 39.2625 39.3875 39.5605 39.6012 39.8089 39.8944 40.0745 40.2088 40.2706 40.3604 40.5561 40.6807 40.7565 40.9826 41.0441 41.1863 41.2447 41.3310 41.5477 41.6225 41.7607 41.9889 42.0626 42.2463 42.3354 42.3974 42.4418 42.7202 42.7403 42.9060 43.1520 43.2327 43.3289 43.4438 43.6046 43.6880 43.8543 43.9849 44.1240 44.2125 44.2895 44.4412 44.4851 44.7434 44.7615 44.9386 45.1145 45.2063 45.3634 45.4495 45.5725 45.7258 45.8363 45.8994 46.0129 46.1401 46.2800 46.3414 46.4908 46.5836 46.7198 46.8397 46.9250 47.2447 47.2733 47.3912 47.4341 47.5730 47.7081 47.9552 48.0025 48.3316 48.4683 48.5206 48.6899 48.9148 49.1074 49.1430 49.2846 49.3755 49.7445 49.8764 49.9635 50.2147 50.4107 50.5717 50.7749 50.9445 51.1788 51.2892 51.4447 51.6284 51.6669 51.8474 52.2503 52.2993 52.3531 52.5476 52.8887 52.9705 53.1922 53.4121 53.5732 53.8158 53.9354 54.3216 54.4503 54.7144 54.9135 55.2461 55.4901 55.5836 55.7829 55.8432 56.2288 56.3585 56.4622 56.7992 56.8958 57.0167 57.4197 57.4606 57.5259 57.6101 58.0534 58.2199 58.2511 58.4132 58.5867 58.7883 59.0338 59.3304 59.5950 59.9075 60.0372 60.2494 60.3845 60.6174 60.8636 60.9823 61.1158 61.5716 61.6633 62.0369 62.1707 62.2560 62.3958 62.7212 62.9176 63.0978 63.2539 63.5493 63.9179 64.0538 64.2376 64.4972 64.5764 64.7459 64.9326 65.3712 65.5874 65.7440 65.9014 66.1167 66.4919 66.5092 66.8415 67.0212 67.2286 67.4211 67.5572 67.7208 67.9859 68.1905 68.6683 69.0119 69.3106 69.5559 69.5767 69.9184 70.4566 70.6110 70.6881 70.8309 70.9950 71.2321 71.6259 71.7444 71.8528 72.0270 72.3203 72.7092 72.8762 73.0276 73.0663 73.3580 73.4212 73.8004 73.8647 74.1609 74.4141 74.5638 74.8140 74.8456 75.1418 75.2000 75.3961 75.5850 75.6633 75.9571 76.0745 76.2101 76.2827 76.4323 76.7670 76.9346 77.0572 77.2863 77.4225 77.4974 77.6236 77.7036 77.9065 77.9441 78.0418 78.3933 78.4674 78.6312 78.7254 78.9598 79.0043 79.0561 79.2683 79.3160 79.4401 79.5125 79.6913 79.9827 80.1053 80.2208 80.5033 80.5605 80.7587 80.8756 80.9595 81.1555 81.2804 81.4618 81.6975 81.8516 81.9383 82.0899 82.2933 82.3681 82.5425 82.6101 82.7176 82.8872 82.9607 83.1395 83.3119 83.5691 83.6509 83.6709 83.7593 83.8949 84.1546 84.4454 84.5124 84.5866 84.6479 84.8924 85.0039 85.1165 85.2000 85.4125 85.5489 85.6254 85.6648 85.7594 85.8692 85.9512 86.0788 86.1976 86.3425 86.4225 86.5643 86.6837 86.7854 86.9934 87.0164 87.1434 87.2766 87.3282 87.3835 87.4668 87.6159 87.6618 87.7157 88.0450 88.0736 88.1368 88.2868 88.4558 88.6322 88.8069 88.8900 88.9925 89.1506 89.2723 89.3264 89.4024 89.4591 89.6541 89.8257 89.9278 90.0702 90.1455 90.3565 90.5355 90.6271 90.8171 90.8303 90.9668 91.1536 91.1880 91.2848 91.3731 91.4392 91.5993 91.8998 92.0705 92.2443 92.3057 92.4208 92.5405 92.5534 92.7544 92.9306 93.0188 93.0753 93.1975 93.3054 93.4257 93.5728 93.6785 93.7799 93.8364 94.0270 94.0928 94.2181 94.2504 94.4739 94.6383 94.7273 94.7311 94.8296 94.9267 95.0282 95.1901 95.3096 95.4586 95.5831 95.6733 95.8192 95.9450 96.0425 96.1262 96.3992 96.4743 96.6207 96.6403 96.9421 97.0494 97.1996 97.2712 97.5115 97.5751 97.6846 97.8653 97.9463 98.0815 98.2122 98.3480 98.4537 98.5324 98.7042 98.7433 98.9473 99.0607 99.2806 99.3683 99.5507 99.6333 99.7092 99.8087 99.9440 100.1117 100.2486 100.6129 100.7219 100.9082 100.9984 101.1882 101.3605 101.5058 101.5505 101.7968 101.9141 102.1486 102.3146 102.4800 102.5769 102.6497 102.7911 103.0504 103.1261 103.3412 103.4301 103.5961 103.7409 103.8788 104.0733 104.1593 104.3207 104.4898 104.5440 104.6871 104.8884 105.0196 105.2962 105.3350 105.4464 105.4773 105.6080 105.7536 105.7828 106.0781 106.2145 106.3398 106.5021 106.6761 106.6930 106.8457 107.0234 107.1151 107.4009 107.5161 107.9056 108.0477 108.1586 108.2642 108.4059 108.5926 108.7745 108.9362 109.0085 109.1566 109.2631 109.4187 109.6536 109.8897 109.9203 110.0824 110.2760 110.3561 110.4849 110.5253 110.7968 110.9033 110.9808 111.2797 111.3279 111.4840 111.7158 112.0209 112.1083 112.3371 112.3728 112.5081 112.5519 112.6834 112.7681 112.9926 113.0394 113.2460 113.3341 113.4995 113.5612 113.8120 113.9232 114.4668 114.5983 114.7575 114.7961 114.8461 115.2024 115.2484 115.4395 115.5388 115.6641 115.8091 115.9733 116.1884 116.2370 116.4907 116.5306 116.6216 116.7419 116.8305 117.0250 117.2056 117.3286 117.5777 117.6377 117.7046 117.9574 118.0075 118.1237 118.2895 118.3463 118.4597 118.5777 118.6991 118.7822 118.9321 119.0392 119.1902 119.3411 119.5675 119.7286 119.9490 120.1182 120.3189 120.4946 120.5231 120.6965 120.9096 120.9778 121.0650 121.2527 121.4246 121.5059 121.8385 122.0418 122.2071 122.4215 122.7401 123.1740 123.2817 123.3271 123.5647 123.8669 123.9596 124.0662 124.4033 124.5647 125.1115 125.1951 125.4855 125.6512 125.8850 125.9723 126.1916 126.2448 126.8243 126.9067 127.3380 127.4641 127.6348 127.8718 128.1210 128.1952 128.5451 128.7722 128.9771 129.1670 129.2556 129.5265 129.6874 129.7551 130.2873 130.4339 130.6141 130.8529 130.9217 131.0989 131.6036 132.0217 132.1139 132.2343 132.3134 132.6635 132.9449 133.0519 133.1490 133.2104 133.3952 133.7633 133.9654 134.1474 134.1770 134.4433 134.6014 134.8242 134.9808 135.1545 135.3971 135.8547 136.0178 136.2130 136.5218 136.5620 136.9877 137.1674 137.4710 138.0100 138.1705 138.2426 138.3966 138.8088 138.9266 138.9598 139.6421 140.0198 140.1472 140.4338 140.5300 140.6888 141.1757 141.4438 141.6235 141.8957 142.2751 142.4798 142.7310 142.9753 143.1871 143.2627 143.6897 144.0897 144.1531 144.3127 144.3932 144.4814 144.5984 144.8424 144.9249 145.0134 145.1925 145.2557 145.6013 145.8391 145.9757 146.7810 146.7999 147.0388 147.3423 147.5309 147.5872 148.2082 148.4331 148.7215 148.8876 149.1094 149.1600 149.2844 149.4476 149.8855 150.0325 150.3616 150.5813 150.9024 151.0646 151.2743 151.4071 151.6572 151.7203 151.9365 152.4854 152.5433 152.7455 152.9390 152.9938 153.4928 153.9551 154.5183 154.5881 154.6361 154.8844 155.2507 155.3441 155.4617 156.0739 156.6461 156.8458 157.1095 157.3114 157.6644 157.8407 158.1897 158.6018 158.9564 159.1412 159.2010 159.4332 159.9734 160.3783 160.8761 161.2232 161.5243 161.6172 162.2420 162.5015 162.9268 163.6350 164.8439 165.6841 166.1326 167.8489 168.3430 169.1314 170.1411 170.9806 171.8880 172.8698 173.3303 176.3456 176.5592 177.7815 178.0450 179.2159 180.3317 180.7780 181.2123 181.6173 184.6228 186.3064 187.6545 187.8318 188.0560 188.6516 188.9970 189.2759 189.4211 189.6736 189.8463 190.4356 190.7978 193.5938 194.4519 194.9196 196.4682 196.5797 199.3803 201.7112 202.1389 204.9320 205.8131 207.3718 247.1870 260.7438 261.9507 543.3300 621.6699 622.7495 624.1061 625.9131 632.9945 633.1289 633.4902 634.7917 634.9912 635.6158 636.8761 637.2621 638.1281 639.4878 640.2543 641.4255 641.5351 643.0308 645.7305 647.4286 650.5022 652.4729 659.3336 1199.6826 1199.7528 1207.4943 1210.6829</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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O 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 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.035943 -0.266073 -0.374265 -0.334929 -0.243557 0.118029 -0.034111 -0.092421 -0.271102 -0.241206 -0.063225 0.355766 -0.126121 -0.169493 0.214507 -0.088640 0.034541 -0.043553 -0.246421 -0.061578 0.200100 -0.124274 0.026155 -0.133426 -0.101315 -0.168912 -0.147829 -0.121204 0.095670 0.086991 0.095967 0.096563 0.092634 0.072461 0.094191 0.091461 0.113975 0.101088 0.083131 0.114765 0.053401 0.102948 0.118955 0.146364 0.157775 0.095589 0.111957 0.120911 0.109776 0.128269 0.127350 0.128310</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O 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 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">16.0359 8.2661 8.3743 8.3349 8.2436 5.8820 6.0341 6.0924 6.2711 6.2412 6.0632 5.6442 6.1261 6.1695 5.7855 6.0886 5.9655 6.0436 6.2464 6.0616 5.7999 6.1243 5.9738 6.1334 6.1013 6.1689 6.1478 6.1212 0.9043 0.9130 0.9040 0.9034 0.9074 0.9275 0.9058 0.9085 0.8860 0.8989 0.9169 0.8852 0.9466 0.8971 0.8810 0.8536 0.8422 0.9044 0.8880 0.8791 0.8902 0.8717 0.8726 0.8717</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">16.0000 8.0000 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 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.0359 -0.2661 -0.3743 -0.3349 -0.2436 0.1180 -0.0341 -0.0924 -0.2711 -0.2412 -0.0632 0.3558 -0.1261 -0.1695 0.2145 -0.0886 0.0345 -0.0436 -0.2464 -0.0616 0.2001 -0.1243 0.0262 -0.1334 -0.1013 -0.1689 -0.1478 -0.1212 0.0957 0.0870 0.0960 0.0966 0.0926 0.0725 0.0942 0.0915 0.1140 0.1011 0.0831 0.1148 0.0534 0.1029 0.1190 0.1464 0.1578 0.0956 0.1120 0.1209 0.1098 0.1283 0.1274 0.1283</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.4411 2.1038 2.1299 2.1544 2.2956 3.7938 3.7441 3.8664 3.9080 3.9018 3.8363 4.2148 3.5865 3.9756 4.2508 3.9470 3.8917 3.6668 4.0277 3.9695 3.6097 3.8839 3.6482 3.8739 3.9315 3.9364 3.9573 3.8804 1.0063 1.0274 1.0178 1.0003 1.0024 1.0078 1.0044 1.0042 1.0362 1.0004 1.0060 1.0075 1.0259 1.0010 1.0017 1.0215 1.0069 1.0148 1.0056 1.0142 1.0108 1.0006 1.0011 0.9993</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.4411 2.1038 2.1299 2.1544 2.2956 3.7938 3.7441 3.8664 3.9080 3.9018 3.8363 4.2148 3.5865 3.9756 4.2508 3.9470 3.8917 3.6668 4.0277 3.9695 3.6097 3.8839 3.6482 3.8739 3.9315 3.9364 3.9573 3.8804 1.0063 1.0274 1.0178 1.0003 1.0024 1.0078 1.0044 1.0042 1.0362 1.0004 1.0060 1.0075 1.0259 1.0010 1.0017 1.0215 1.0069 1.0148 1.0056 1.0142 1.0108 1.0006 1.0011 0.9993</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 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="55">1.2627 1.0134 1.1524 0.8771 1.9682 1.9998 1.1343 1.0657 0.9421 0.9301 0.9360 0.9345 0.8321 0.9931 1.0034 1.0287 1.0214 0.9924 0.9912 0.9889 0.9845 0.9931 0.9944 1.7436 0.9549 0.9578 0.9981 0.9408 0.9846 1.0036 0.9888 0.9883 0.8965 0.9977 1.0226 1.2317 1.6421 1.6531 0.9459 0.9751 0.8992 0.8837 1.0190 1.0300 1.3397 1.3883 1.4435 0.9860 1.4414 0.9773 1.3856 0.9913 1.4207 0.9828 0.9881</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 14 0 15 1 11 1 16 2 11 3 14 4 19 4 20 5 6 5 7 5 8 5 9 6 7 6 10 6 28 7 11 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 12 10 36 12 13 12 14 13 15 13 37 13 38 15 39 15 40 16 17 16 41 16 42 17 18 17 19 18 20 18 43 19 44 20 21 21 22 21 45 21 46 22 23 22 24 23 25 23 47 24 26 24 48 25 27 25 49 26 27 26 50 27 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.033420202</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1590.110493904014</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">10.85630 -10.91135 -0.05505 -2.27392 2.19752 -0.07640 -15.54137 14.15545 -1.38592</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.38911</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.53084</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
