<?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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 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">Cl S O O O O O O O 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.772471"
                        y3="-0.840807"
                        z3="2.19982"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.954633"
                        y3="-0.858138"
                        z3="-0.704978"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.726515"
                        y3="3.409305"
                        z3="-0.5634"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.173084"
                        y3="1.441407"
                        z3="1.425933"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.635042"
                        y3="0.572712"
                        z3="-0.94461"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.581763"
                        y3="-2.86548"
                        z3="0.253883"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.157684"
                        y3="-3.398186"
                        z3="-0.083541"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.33331"
                        y3="-1.597979"
                        z3="-1.908949"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.667411"
                        y3="-1.186195"
                        z3="0.529205"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.099389"
                        y3="3.458997"
                        z3="0.714627"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.266651"
                        y3="4.139999"
                        z3="0.510664"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.224731"
                        y3="4.608709"
                        z3="-0.943108"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.73582"
                        y3="3.610489"
                        z3="-1.560252"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.915241"
                        y3="2.068601"
                        z3="1.281207"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.976403"
                        y3="-1.199048"
                        z3="-0.190327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.914322"
                        y3="0.715762"
                        z3="0.624966"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.836739"
                        y3="1.193294"
                        z3="-0.328825"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.40612"
                        y3="-0.658701"
                        z3="0.207089"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.71382"
                        y3="0.204292"
                        z3="-0.505129"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.274527"
                        y3="-1.614411"
                        z3="0.086099"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.924994"
                        y3="-2.189034"
                        z3="-0.18098"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.507888"
                        y3="-0.772878"
                        z3="0.712935"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.122291"
                        y3="0.082954"
                        z3="1.803066"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.485842"
                        y3="-1.789284"
                        z3="-0.274379"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.191521"
                        y3="-1.12537"
                        z3="-0.463152"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.16867"
                        y3="-1.154322"
                        z3="0.775999"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.22557"
                        y3="-2.119808"
                        z3="-1.410219"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.566238"
                        y3="-1.79444"
                        z3="-1.503049"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.149191"
                        y3="0.865971"
                        z3="-1.060507"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.746672"
                        y3="4.045016"
                        z3="1.374363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.425411"
                        y3="4.954994"
                        z3="1.214656"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.079967"
                        y3="3.422996"
                        z3="0.653591"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.203883"
                        y3="4.600006"
                        z3="-1.420192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.179009"
                        y3="5.619853"
                        z3="-1.017777"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.226753"
                        y3="3.967884"
                        z3="-2.466509"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.21987"
                        y3="2.672627"
                        z3="-1.802453"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.264699"
                        y3="1.504851"
                        z3="0.605454"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.403478"
                        y3="2.140222"
                        z3="2.248299"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.746608"
                        y3="1.41849"
                        z3="0.634994"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.52107"
                        y3="0.669808"
                        z3="1.643015"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.26708"
                        y3="1.366441"
                        z3="-1.321264"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.403506"
                        y3="2.142011"
                        z3="-0.009223"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.138289"
                        y3="-1.061977"
                        z3="0.908102"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.901485"
                        y3="-0.60501"
                        z3="-0.769745"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.570394"
                        y3="-0.042004"
                        z3="2.736976"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.144485"
                        y3="-0.222915"
                        z3="2.005769"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.264146"
                        y3="-2.62335"
                        z3="-2.232875"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.108818"
                        y3="-2.067238"
                        z3="-2.395633"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.518491"
                        y3="1.131075"
                        z3="-1.906056"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.898272"
                        y3="1.463147"
                        z3="-0.191186"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.197784"
                        y3="1.010758"
                        z3="-1.321563"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.751029"
                        y3="-3.408764"
                        z3="0.131488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C20H23ClO7S">
                  <atomArray count="20 23 1 7 1" elementType="C H Cl O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.7277999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23ClO7S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12/h7-8,12,22H,2-6,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:.7725,-.8408,2.1998;-3.9546,-.8581,-.705;-1.7265,3.4093,-.5634;-2.1731,1.4414,1.4259;1.635,.5727,-.9446;4.5818,-2.8655,.2539;2.1577,-3.3982,-.0835;-4.3333,-1.598,-1.9089;-4.6674,-1.1862,.5292;-1.0994,3.459,.7146;.2667,4.14,.5107;.2247,4.6087,-.9431;-.7358,3.6105,-1.5603;-.9152,2.0686,1.2812;2.9764,-1.199,-.1903;4.9143,.7158,.625;3.8367,1.1933,-.3288;5.4061,-.6587,.2071;2.7138,.2043,-.5051;4.2745,-1.6144,.0861;1.925,-2.189,-.181;-1.5079,-.7729,.7129;-2.1223,.083,1.8031;.4858,-1.7893,-.2744;-2.1915,-1.1254,-.4632;-.1687,-1.1543,.776;-.2256,-2.1198,-1.4102;-1.5662,-1.7944,-1.503;-4.1492,.866,-1.0605;-1.7467,4.045,1.3744;.4254,4.955,1.2147;1.08,3.423,.6536;1.2039,4.6,-1.4202;-.179,5.6199,-1.0178;-1.2268,3.9679,-2.4665;-.2199,2.6726,-1.8025;-.2647,1.5049,.6055;-.4035,2.1402,2.2483;5.7466,1.4185,.635;4.5211,.6698,1.643;4.2671,1.3664,-1.3213;3.4035,2.142,-.0092;6.1383,-1.062,.9081;5.9015,-.605,-.7697;-1.5704,-.042,2.737;-3.1445,-.2229,2.0058;.2641,-2.6233,-2.2329;-2.1088,-2.0672,-2.3956;-3.5185,1.1311,-1.9061;-3.8983,1.4631,-.1912;-5.1978,1.0108,-1.3216;3.751,-3.4088,.1315;</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">1678</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">232</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1243</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3454.0290864094 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">3.938e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.558 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">0.264 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.829 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.77247123"
                                 y3="-0.84080703"
                                 z3="2.19982022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.95463321"
                                 y3="-0.85813801"
                                 z3="-0.70497836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.72651457"
                                 y3="3.40930453"
                                 z3="-0.56339969">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.17308415"
                                 y3="1.44140736"
                                 z3="1.42593283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.63504188"
                                 y3="0.5727117"
                                 z3="-0.94460966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.58176255"
                                 y3="-2.86548016"
                                 z3="0.25388294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.15768376"
                                 y3="-3.39818635"
                                 z3="-0.08354124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.33330962"
                                 y3="-1.5979793"
                                 z3="-1.908949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.66741117"
                                 y3="-1.18619529"
                                 z3="0.52920495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.09938863"
                                 y3="3.45899749"
                                 z3="0.71462692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.26665052"
                                 y3="4.13999862"
                                 z3="0.51066399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.22473111"
                                 y3="4.60870897"
                                 z3="-0.94310824">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.73581984"
                                 y3="3.61048908"
                                 z3="-1.56025249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.91524067"
                                 y3="2.06860142"
                                 z3="1.28120708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.97640266"
                                 y3="-1.19904833"
                                 z3="-0.19032693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.91432217"
                                 y3="0.71576226"
                                 z3="0.62496628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.83673854"
                                 y3="1.19329397"
                                 z3="-0.3288248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.40611999"
                                 y3="-0.6587013"
                                 z3="0.207089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.71381986"
                                 y3="0.20429161"
                                 z3="-0.5051288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.27452709"
                                 y3="-1.61441061"
                                 z3="0.08609879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.92499424"
                                 y3="-2.18903376"
                                 z3="-0.18098037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.50788826"
                                 y3="-0.77287793"
                                 z3="0.71293506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.12229109"
                                 y3="0.08295416"
                                 z3="1.80306578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.48584161"
                                 y3="-1.78928354"
                                 z3="-0.27437862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.19152124"
                                 y3="-1.1253698"
                                 z3="-0.46315242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.16867016"
                                 y3="-1.15432199"
                                 z3="0.77599913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.22556989"
                                 y3="-2.1198075"
                                 z3="-1.41021886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.56623773"
                                 y3="-1.79443984"
                                 z3="-1.50304927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.14919121"
                                 y3="0.86597115"
                                 z3="-1.06050699">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.7466723"
                                 y3="4.04501646"
                                 z3="1.37436334">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.42541094"
                                 y3="4.95499436"
                                 z3="1.21465637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.07996715"
                                 y3="3.4229962"
                                 z3="0.65359119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.20388286"
                                 y3="4.60000642"
                                 z3="-1.42019189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.17900881"
                                 y3="5.61985319"
                                 z3="-1.01777679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.2267528"
                                 y3="3.96788413"
                                 z3="-2.46650878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.21986997"
                                 y3="2.67262739"
                                 z3="-1.80245256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.26469938"
                                 y3="1.50485055"
                                 z3="0.60545408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.40347823"
                                 y3="2.14022233"
                                 z3="2.24829894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.7466075"
                                 y3="1.41849043"
                                 z3="0.63499377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.52107029"
                                 y3="0.66980771"
                                 z3="1.64301545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.26708034"
                                 y3="1.36644077"
                                 z3="-1.32126392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.40350598"
                                 y3="2.14201149"
                                 z3="-0.00922314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.13828864"
                                 y3="-1.06197738"
                                 z3="0.90810184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.9014846"
                                 y3="-0.60501017"
                                 z3="-0.76974503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.57039361"
                                 y3="-0.0420037"
                                 z3="2.73697553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.14448516"
                                 y3="-0.222915"
                                 z3="2.00576853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.26414576"
                                 y3="-2.62334997"
                                 z3="-2.23287469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.10881781"
                                 y3="-2.06723783"
                                 z3="-2.39563307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.51849064"
                                 y3="1.13107533"
                                 z3="-1.90605577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.8982719"
                                 y3="1.46314664"
                                 z3="-0.19118617">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.19778408"
                                 y3="1.01075823"
                                 z3="-1.32156347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.75102853"
                                 y3="-3.4087644"
                                 z3="0.1314884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a52" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H23ClO7S">
                           <atomArray count="20 23 1 7 1" elementType="C H Cl O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.7277999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23ClO7S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12/h7-8,12,22H,2-6,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:.7725,-.8408,2.1998;-3.9546,-.8581,-.705;-1.7265,3.4093,-.5634;-2.1731,1.4414,1.4259;1.635,.5727,-.9446;4.5818,-2.8655,.2539;2.1577,-3.3982,-.0835;-4.3333,-1.598,-1.9089;-4.6674,-1.1862,.5292;-1.0994,3.459,.7146;.2667,4.14,.5107;.2247,4.6087,-.9431;-.7358,3.6105,-1.5603;-.9152,2.0686,1.2812;2.9764,-1.199,-.1903;4.9143,.7158,.625;3.8367,1.1933,-.3288;5.4061,-.6587,.2071;2.7138,.2043,-.5051;4.2745,-1.6144,.0861;1.925,-2.189,-.181;-1.5079,-.7729,.7129;-2.1223,.083,1.8031;.4858,-1.7893,-.2744;-2.1915,-1.1254,-.4632;-.1687,-1.1543,.776;-.2256,-2.1198,-1.4102;-1.5662,-1.7944,-1.503;-4.1492,.866,-1.0605;-1.7467,4.045,1.3744;.4254,4.955,1.2147;1.08,3.423,.6536;1.2039,4.6,-1.4202;-.179,5.6199,-1.0178;-1.2268,3.9679,-2.4665;-.2199,2.6726,-1.8025;-.2647,1.5049,.6055;-.4035,2.1402,2.2483;5.7466,1.4185,.635;4.5211,.6698,1.643;4.2671,1.3664,-1.3213;3.4035,2.142,-.0092;6.1383,-1.062,.9081;5.9015,-.605,-.7697;-1.5704,-.042,2.737;-3.1445,-.2229,2.0058;.2641,-2.6233,-2.2329;-2.1088,-2.0672,-2.3956;-3.5185,1.1311,-1.9061;-3.8983,1.4631,-.1912;-5.1978,1.0108,-1.3216;3.751,-3.4088,.1315;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.772471"
                        y3="-0.840807"
                        z3="2.19982"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.954633"
                        y3="-0.858138"
                        z3="-0.704978"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.726515"
                        y3="3.409305"
                        z3="-0.5634"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.173084"
                        y3="1.441407"
                        z3="1.425933"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.635042"
                        y3="0.572712"
                        z3="-0.94461"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.581763"
                        y3="-2.86548"
                        z3="0.253883"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.157684"
                        y3="-3.398186"
                        z3="-0.083541"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.33331"
                        y3="-1.597979"
                        z3="-1.908949"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.667411"
                        y3="-1.186195"
                        z3="0.529205"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.099389"
                        y3="3.458997"
                        z3="0.714627"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.266651"
                        y3="4.139999"
                        z3="0.510664"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.224731"
                        y3="4.608709"
                        z3="-0.943108"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.73582"
                        y3="3.610489"
                        z3="-1.560252"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.915241"
                        y3="2.068601"
                        z3="1.281207"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.976403"
                        y3="-1.199048"
                        z3="-0.190327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.914322"
                        y3="0.715762"
                        z3="0.624966"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.836739"
                        y3="1.193294"
                        z3="-0.328825"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.40612"
                        y3="-0.658701"
                        z3="0.207089"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.71382"
                        y3="0.204292"
                        z3="-0.505129"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.274527"
                        y3="-1.614411"
                        z3="0.086099"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.924994"
                        y3="-2.189034"
                        z3="-0.18098"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.507888"
                        y3="-0.772878"
                        z3="0.712935"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.122291"
                        y3="0.082954"
                        z3="1.803066"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.485842"
                        y3="-1.789284"
                        z3="-0.274379"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.191521"
                        y3="-1.12537"
                        z3="-0.463152"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.16867"
                        y3="-1.154322"
                        z3="0.775999"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.22557"
                        y3="-2.119808"
                        z3="-1.410219"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.566238"
                        y3="-1.79444"
                        z3="-1.503049"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.149191"
                        y3="0.865971"
                        z3="-1.060507"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.746672"
                        y3="4.045016"
                        z3="1.374363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.425411"
                        y3="4.954994"
                        z3="1.214656"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.079967"
                        y3="3.422996"
                        z3="0.653591"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.203883"
                        y3="4.600006"
                        z3="-1.420192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.179009"
                        y3="5.619853"
                        z3="-1.017777"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.226753"
                        y3="3.967884"
                        z3="-2.466509"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.21987"
                        y3="2.672627"
                        z3="-1.802453"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.264699"
                        y3="1.504851"
                        z3="0.605454"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.403478"
                        y3="2.140222"
                        z3="2.248299"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.746608"
                        y3="1.41849"
                        z3="0.634994"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.52107"
                        y3="0.669808"
                        z3="1.643015"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.26708"
                        y3="1.366441"
                        z3="-1.321264"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.403506"
                        y3="2.142011"
                        z3="-0.009223"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.138289"
                        y3="-1.061977"
                        z3="0.908102"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.901485"
                        y3="-0.60501"
                        z3="-0.769745"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.570394"
                        y3="-0.042004"
                        z3="2.736976"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.144485"
                        y3="-0.222915"
                        z3="2.005769"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.264146"
                        y3="-2.62335"
                        z3="-2.232875"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.108818"
                        y3="-2.067238"
                        z3="-2.395633"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.518491"
                        y3="1.131075"
                        z3="-1.906056"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.898272"
                        y3="1.463147"
                        z3="-0.191186"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.197784"
                        y3="1.010758"
                        z3="-1.321563"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.751029"
                        y3="-3.408764"
                        z3="0.131488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C20H23ClO7S">
                  <atomArray count="20 23 1 7 1" elementType="C H Cl O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.7277999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23ClO7S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12/h7-8,12,22H,2-6,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:.7725,-.8408,2.1998;-3.9546,-.8581,-.705;-1.7265,3.4093,-.5634;-2.1731,1.4414,1.4259;1.635,.5727,-.9446;4.5818,-2.8655,.2539;2.1577,-3.3982,-.0835;-4.3333,-1.598,-1.9089;-4.6674,-1.1862,.5292;-1.0994,3.459,.7146;.2667,4.14,.5107;.2247,4.6087,-.9431;-.7358,3.6105,-1.5603;-.9152,2.0686,1.2812;2.9764,-1.199,-.1903;4.9143,.7158,.625;3.8367,1.1933,-.3288;5.4061,-.6587,.2071;2.7138,.2043,-.5051;4.2745,-1.6144,.0861;1.925,-2.189,-.181;-1.5079,-.7729,.7129;-2.1223,.083,1.8031;.4858,-1.7893,-.2744;-2.1915,-1.1254,-.4632;-.1687,-1.1543,.776;-.2256,-2.1198,-1.4102;-1.5662,-1.7944,-1.503;-4.1492,.866,-1.0605;-1.7467,4.045,1.3744;.4254,4.955,1.2147;1.08,3.423,.6536;1.2039,4.6,-1.4202;-.179,5.6199,-1.0178;-1.2268,3.9679,-2.4665;-.2199,2.6726,-1.8025;-.2647,1.5049,.6055;-.4035,2.1402,2.2483;5.7466,1.4185,.635;4.5211,.6698,1.643;4.2671,1.3664,-1.3213;3.4035,2.142,-.0092;6.1383,-1.062,.9081;5.9015,-.605,-.7697;-1.5704,-.042,2.737;-3.1445,-.2229,2.0058;.2641,-2.6233,-2.2329;-2.1088,-2.0672,-2.3956;-3.5185,1.1311,-1.9061;-3.8983,1.4631,-.1912;-5.1978,1.0108,-1.3216;3.751,-3.4088,.1315;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">Cl S O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.3800 2.4900 1.5200 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2900</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2770.0019</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1472.4973</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2161.10267304</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3454.02908641</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5615.13175945</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9838.71651304</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4223.58475359</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05672474</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4315.16312664</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2154.06045360</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00326928</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">115.999795079067</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">115.999795079067</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">231.999590158134</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-162.936960346595</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1243">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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121.9813 122.1585 122.2862 122.4511 122.7055 122.9758 123.0975 123.1385 123.5130 123.5839 123.9073 124.3122 124.6219 124.8216 124.8928 125.3674 125.5964 125.6517 125.8027 126.1106 126.4189 126.5920 126.7665 127.0451 127.0614 127.3403 127.3873 127.6810 127.8978 128.1359 128.8065 128.9185 129.2203 129.4974 129.6255 129.8324 129.9457 129.9637 130.2157 130.7049 130.7889 130.9558 131.1441 131.3061 131.5015 132.2525 132.3141 132.5303 132.5364 132.9060 133.3851 133.4605 133.6877 133.8732 134.0567 134.7259 134.9269 135.0357 135.2025 135.5069 135.7467 135.8782 136.0992 136.1780 136.6279 136.8447 136.9741 137.1232 137.3267 137.6659 137.9324 138.1490 138.2786 138.3610 138.6681 138.9383 138.9713 139.5461 139.6728 139.8923 139.9037 140.0833 140.4246 140.6524 141.1468 141.4247 142.1084 142.2313 142.3625 142.4845 142.6337 142.7442 142.7892 142.8827 143.1606 143.2934 143.3383 143.4760 143.4927 143.8284 143.9816 144.0480 144.6290 144.9168 145.0222 145.1609 145.3225 145.3706 145.4858 145.5689 145.8581 146.1087 146.5717 146.7442 146.9700 147.1980 147.5027 147.6895 147.8226 147.9861 148.1291 148.5001 148.5747 148.8914 148.9162 149.2244 149.8167 149.9689 150.2010 150.6198 150.7777 151.0417 151.3976 151.7247 151.9325 151.9933 152.4226 152.5652 152.7485 153.1164 153.1519 153.2490 153.3852 153.7688 153.8684 154.1562 154.1904 154.6121 154.6610 154.8865 155.0414 155.4241 155.4729 155.6195 156.1151 156.3927 156.6077 157.0394 157.2138 157.4196 157.5984 157.7959 158.0425 158.5041 158.5885 158.9192 159.0952 159.3562 159.4610 159.7616 159.9861 160.7382 161.0380 161.3784 162.1299 163.0256 164.0349 164.3846 165.9934 166.5007 167.1094 168.2104 168.6473 169.7718 170.2968 170.6112 170.7796 173.0137 173.5228 174.1702 174.6534 174.9908 175.2321 175.4482 176.7795 177.1351 177.6785 178.1762 178.9027 179.1535 179.6871 181.4559 182.3776 184.2417 184.7057 185.0509 185.1598 186.2835 186.8220 187.0254 187.8717 187.9526 188.7108 188.8557 188.8849 189.4846 190.2201 190.2477 191.2305 191.7658 191.8236 191.9741 194.6344 195.4751 196.1992 196.2842 197.1971 197.2463 198.0207 200.7085 200.8706 201.9250 203.3074 204.2410 206.6858 206.7859 211.1354 211.8016 213.9545 224.7015 225.2543 225.7962 228.5748 230.4622 262.0877 263.1816 274.5543 297.2287 300.4828 314.2246 608.5932 612.0114 623.7822 627.6350 630.2762 631.5259 632.8270 635.2001 635.8109 636.9472 638.0009 639.8439 640.3099 640.7034 640.9245 641.3281 641.7723 643.8927 644.0714 645.8177 653.1342 719.9714 1192.7248 1197.9957 1198.8166 1202.3064 1203.4637 1211.1048 1212.4080</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">Cl S O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.064676 0.868113 -0.425880 -0.369572 -0.508813 -0.309404 -0.452351 -0.566877 -0.558806 0.228053 -0.208697 -0.115597 0.004397 -0.037297 -0.299812 -0.132448 -0.095147 -0.088754 0.340721 0.315534 0.376998 -0.072257 -0.034944 0.178055 -0.044618 -0.031644 -0.141772 -0.103198 -0.273378 0.099900 0.086757 0.082324 0.077527 0.079334 0.099530 0.073287 0.052469 0.103703 0.083931 0.084425 0.106502 0.095687 0.100191 0.113940 0.120350 0.148932 0.152613 0.154984 0.143583 0.142582 0.148086 0.273430</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">Cl S O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">17.0647 15.1319 8.4259 8.3696 8.5088 8.3094 8.4524 8.5669 8.5588 5.7719 6.2087 6.1156 5.9956 6.0373 6.2998 6.1324 6.0951 6.0888 5.6593 5.6845 5.6230 6.0723 6.0349 5.8219 6.0446 6.0316 6.1418 6.1032 6.2734 0.9001 0.9132 0.9177 0.9225 0.9207 0.9005 0.9267 0.9475 0.8963 0.9161 0.9156 0.8935 0.9043 0.8998 0.8861 0.8797 0.8511 0.8474 0.8450 0.8564 0.8574 0.8519 0.7266</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">17.0000 16.0000 8.0000 8.0000 8.0000 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 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">-0.0647 0.8681 -0.4259 -0.3696 -0.5088 -0.3094 -0.4524 -0.5669 -0.5588 0.2281 -0.2087 -0.1156 0.0044 -0.0373 -0.2998 -0.1324 -0.0951 -0.0888 0.3407 0.3155 0.3770 -0.0723 -0.0349 0.1781 -0.0446 -0.0316 -0.1418 -0.1032 -0.2734 0.0999 0.0868 0.0823 0.0775 0.0793 0.0995 0.0733 0.0525 0.1037 0.0839 0.0844 0.1065 0.0957 0.1002 0.1139 0.1203 0.1489 0.1526 0.1550 0.1436 0.1426 0.1481 0.2734</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">1.2789 5.5062 1.9227 1.9238 1.9545 2.2558 2.0513 1.9039 1.8937 3.8578 3.9655 3.8947 3.9439 3.9923 3.5142 3.9289 3.9253 3.9463 3.8464 3.8938 3.7956 3.6684 3.7861 3.5130 3.7778 3.9541 4.0524 3.9439 3.8652 1.0061 1.0176 1.0122 1.0175 1.0122 0.9988 1.0038 0.9757 1.0028 1.0133 1.0103 1.0090 1.0126 1.0212 1.0061 1.0154 1.0136 1.0025 1.0182 1.0052 1.0280 1.0159 1.0506</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">1.2789 5.5062 1.9227 1.9238 1.9545 2.2558 2.0513 1.9039 1.8937 3.8578 3.9655 3.8947 3.9439 3.9923 3.5142 3.9289 3.9253 3.9463 3.8464 3.8938 3.7956 3.6684 3.7861 3.5130 3.7778 3.9541 4.0524 3.9439 3.8652 1.0061 1.0176 1.0122 1.0175 1.0122 0.9988 1.0038 0.9757 1.0028 1.0133 1.0103 1.0090 1.0126 1.0212 1.0061 1.0154 1.0136 1.0025 1.0182 1.0052 1.0280 1.0159 1.0506</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">1.1438 1.7646 1.7496 0.8924 0.9432 0.9088 0.9441 0.9491 0.9270 1.7875 1.3490 0.8303 1.7545 0.1802 0.9389 0.9869 0.9791 0.9313 0.9987 1.0179 0.9652 0.9962 1.0019 0.9853 0.9870 0.9555 0.9826 1.0122 1.3776 1.1152 0.9280 0.9250 1.0020 1.0066 1.0185 0.9721 0.9871 1.0118 0.9893 0.9666 0.9076 0.8516 1.3457 1.3522 1.0269 0.9966 1.2684 1.3974 1.4039 1.4467 0.9912 0.9546 0.9478 0.9426 0.9488</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 25 1 7 1 8 1 24 1 28 2 9 2 12 3 13 3 22 4 18 5 19 5 51 6 20 6 51 9 10 9 13 9 29 10 11 10 30 10 31 11 12 11 32 11 33 12 34 12 35 13 36 13 37 14 18 14 19 14 20 15 16 15 17 15 38 15 39 16 18 16 40 16 41 17 19 17 42 17 43 20 23 21 22 21 24 21 25 22 44 22 45 23 25 23 26 24 27 26 27 26 46 27 47 28 48 28 49 28 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.034025532</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2161.136698567959</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">11.88627 -6.42813 5.45813 31.42055 -28.98849 2.43206 -6.01188 6.08864 0.07676</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">5.97596</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">15.18967</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
