<?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="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="47">1 1 1 2 2 3 3 3 3 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.151318"
                        y3="-3.339522"
                        z3="0.743104"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.145604"
                        y3="1.097241"
                        z3="2.210534"/>
                  <atom elementType="S"
                        id="a3"
                        x3="5.693371"
                        y3="0.999609"
                        z3="1.256749"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.332565"
                        y3="0.881779"
                        z3="0.314834"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.3097"
                        y3="1.250549"
                        z3="-0.601918"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.974491"
                        y3="-0.574994"
                        z3="-0.28966"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.514988"
                        y3="0.055026"
                        z3="-1.347627"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.438847"
                        y3="1.815262"
                        z3="-0.614622"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.786176"
                        y3="1.084625"
                        z3="-0.298838"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.399105"
                        y3="2.490128"
                        z3="-1.014282"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.549917"
                        y3="1.420426"
                        z3="-1.582849"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.340966"
                        y3="-2.443046"
                        z3="0.421205"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.408961"
                        y3="-2.268405"
                        z3="0.108846"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.760745"
                        y3="-1.179991"
                        z3="-0.036411"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.482983"
                        y3="-0.678522"
                        z3="-0.819628"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.39477"
                        y3="-2.599995"
                        z3="1.31722"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.495729"
                        y3="-0.933563"
                        z3="0.492346"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.514831"
                        y3="-1.656953"
                        z3="-0.714409"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.370473"
                        y3="-2.799661"
                        z3="-0.742671"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.610934"
                        y3="-1.975962"
                        z3="1.085938"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.516129"
                        y3="-0.129625"
                        z3="0.014766"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.718289"
                        y3="-1.008855"
                        z3="-0.9344"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.418445"
                        y3="-2.011429"
                        z3="-1.191691"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.189682"
                        y3="3.182051"
                        z3="-0.269482"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.954672"
                        y3="0.593111"
                        z3="0.365701"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.608699"
                        y3="3.785299"
                        z3="-0.439438"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.742086"
                        y3="0.645459"
                        z3="-1.416257"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.27208"
                        y3="-3.203609"
                        z3="2.207939"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.758399"
                        y3="-0.506085"
                        z3="1.159728"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.713309"
                        y3="-1.537738"
                        z3="-1.431708"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.308861"
                        y3="-3.832727"
                        z3="-1.059588"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.431068"
                        y3="-2.105046"
                        z3="1.779896"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.541713"
                        y3="0.913008"
                        z3="0.301793"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.851707"
                        y3="-0.395642"
                        z3="-1.816352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.172834"
                        y3="-2.427753"
                        z3="-1.84697"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.117568"
                        y3="3.750214"
                        z3="-0.196149"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.581726"
                        y3="3.596967"
                        z3="-1.069643"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.644442"
                        y3="3.254604"
                        z3="0.671681"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.06239"
                        y3="1.039207"
                        z3="1.355094"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.803765"
                        y3="0.878717"
                        z3="-0.250438"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.932178"
                        y3="-0.49378"
                        z3="0.458999"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.423483"
                        y3="3.770944"
                        z3="0.634563"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.619453"
                        y3="4.147949"
                        z3="-0.630289"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.89686"
                        y3="4.453679"
                        z3="-0.917522"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.384326"
                        y3="0.881712"
                        z3="-2.261466"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.252866"
                        y3="0.910743"
                        z3="-0.490716"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.529725"
                        y3="-0.424203"
                        z3="-1.420311"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.1513,-3.3395,.7431;-5.1456,1.0972,2.2105;5.6934,.9996,1.2567;-5.3326,.8818,.3148;5.3097,1.2505,-.6019;-4.9745,-.575,-.2897;4.515,.055,-1.3476;-4.4388,1.8153,-.6146;-6.7862,1.0846,-.2988;4.3991,2.4901,-1.0143;6.5499,1.4204,-1.5828;-1.341,-2.443,.4212;1.409,-2.2684,.1088;-3.7607,-1.18,-.0364;3.483,-.6785,-.8196;-2.3948,-2.6,1.3172;1.4957,-.9336,.4923;-1.5148,-1.657,-.7144;2.3705,-2.7997,-.7427;-3.6109,-1.976,1.0859;2.5161,-.1296,.0148;-2.7183,-1.0089,-.9344;3.4184,-2.0114,-1.1917;-4.1897,3.1821,-.2695;-7.9547,.5931,.3657;4.6087,3.7853,-.4394;7.7421,.6455,-1.4163;-2.2721,-3.2036,2.2079;.7584,-.5061,1.1597;-.7133,-1.5377,-1.4317;2.3089,-3.8327,-1.0596;-4.4311,-2.105,1.7799;2.5417,.913,.3018;-2.8517,-.3956,-1.8164;4.1728,-2.4278,-1.847;-5.1176,3.7502,-.1961;-3.5817,3.597,-1.0696;-3.6444,3.2546,.6717;-8.0624,1.0392,1.3551;-8.8038,.8787,-.2504;-7.9322,-.4938,.459;4.4235,3.7709,.6346;5.6195,4.1479,-.6303;3.8969,4.4537,-.9175;8.3843,.8817,-2.2615;8.2529,.9107,-.4907;7.5297,-.4242,-1.4203;</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">1553</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">242</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3284.9068604587 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.529e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.483 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">0.236 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.725 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.15131825"
                                 y3="-3.33952175"
                                 z3="0.74310373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.14560426"
                                 y3="1.09724077"
                                 z3="2.21053397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="5.69337148"
                                 y3="0.99960891"
                                 z3="1.25674924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-5.33256533"
                                 y3="0.88177894"
                                 z3="0.31483392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="5.30970011"
                                 y3="1.25054914"
                                 z3="-0.60191754">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.97449116"
                                 y3="-0.57499381"
                                 z3="-0.28966023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.51498758"
                                 y3="0.05502618"
                                 z3="-1.34762685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.43884664"
                                 y3="1.81526168"
                                 z3="-0.61462217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.78617555"
                                 y3="1.08462492"
                                 z3="-0.2988377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.39910487"
                                 y3="2.49012788"
                                 z3="-1.01428169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.54991669"
                                 y3="1.42042551"
                                 z3="-1.58284866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.34096575"
                                 y3="-2.44304625"
                                 z3="0.42120495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.40896118"
                                 y3="-2.26840484"
                                 z3="0.10884634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.76074538"
                                 y3="-1.17999063"
                                 z3="-0.03641132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.48298276"
                                 y3="-0.6785225"
                                 z3="-0.8196281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.39477037"
                                 y3="-2.59999488"
                                 z3="1.31722012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.49572885"
                                 y3="-0.93356307"
                                 z3="0.49234579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.51483101"
                                 y3="-1.65695292"
                                 z3="-0.71440947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.37047281"
                                 y3="-2.79966071"
                                 z3="-0.74267108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.61093444"
                                 y3="-1.97596167"
                                 z3="1.08593753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.51612904"
                                 y3="-0.12962461"
                                 z3="0.01476603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.71828898"
                                 y3="-1.00885459"
                                 z3="-0.93439958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.41844484"
                                 y3="-2.01142874"
                                 z3="-1.19169064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.18968169"
                                 y3="3.18205127"
                                 z3="-0.26948246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.95467232"
                                 y3="0.59311111"
                                 z3="0.36570074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.60869889"
                                 y3="3.78529893"
                                 z3="-0.43943779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.74208553"
                                 y3="0.64545892"
                                 z3="-1.41625677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.2720795"
                                 y3="-3.20360895"
                                 z3="2.20793919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.75839949"
                                 y3="-0.50608512"
                                 z3="1.15972762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.71330873"
                                 y3="-1.53773761"
                                 z3="-1.43170814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.30886058"
                                 y3="-3.83272738"
                                 z3="-1.05958758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.43106842"
                                 y3="-2.10504641"
                                 z3="1.77989559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.54171309"
                                 y3="0.91300756"
                                 z3="0.30179253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.85170675"
                                 y3="-0.39564241"
                                 z3="-1.81635163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.17283354"
                                 y3="-2.4277526"
                                 z3="-1.84697008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.11756814"
                                 y3="3.75021404"
                                 z3="-0.19614873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.58172583"
                                 y3="3.59696723"
                                 z3="-1.06964264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.64444161"
                                 y3="3.25460374"
                                 z3="0.67168064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.06238978"
                                 y3="1.03920731"
                                 z3="1.35509447">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.80376509"
                                 y3="0.87871655"
                                 z3="-0.25043795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.93217847"
                                 y3="-0.49378003"
                                 z3="0.45899882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.42348288"
                                 y3="3.77094372"
                                 z3="0.63456286">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.61945286"
                                 y3="4.14794937"
                                 z3="-0.63028851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.89685984"
                                 y3="4.45367932"
                                 z3="-0.91752171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.38432558"
                                 y3="0.88171202"
                                 z3="-2.26146566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.2528661"
                                 y3="0.91074316"
                                 z3="-0.4907164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.52972499"
                                 y3="-0.42420309"
                                 z3="-1.42031148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O6P2S3">
                           <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3101219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.1513,-3.3395,.7431;-5.1456,1.0972,2.2105;5.6934,.9996,1.2567;-5.3326,.8818,.3148;5.3097,1.2505,-.6019;-4.9745,-.575,-.2897;4.515,.055,-1.3476;-4.4388,1.8153,-.6146;-6.7862,1.0846,-.2988;4.3991,2.4901,-1.0143;6.5499,1.4204,-1.5828;-1.341,-2.443,.4212;1.409,-2.2684,.1088;-3.7607,-1.18,-.0364;3.483,-.6785,-.8196;-2.3948,-2.6,1.3172;1.4957,-.9336,.4923;-1.5148,-1.657,-.7144;2.3705,-2.7997,-.7427;-3.6109,-1.976,1.0859;2.5161,-.1296,.0148;-2.7183,-1.0089,-.9344;3.4184,-2.0114,-1.1917;-4.1897,3.1821,-.2695;-7.9547,.5931,.3657;4.6087,3.7853,-.4394;7.7421,.6455,-1.4163;-2.2721,-3.2036,2.2079;.7584,-.5061,1.1597;-.7133,-1.5377,-1.4317;2.3089,-3.8327,-1.0596;-4.4311,-2.105,1.7799;2.5417,.913,.3018;-2.8517,-.3956,-1.8164;4.1728,-2.4278,-1.847;-5.1176,3.7502,-.1961;-3.5817,3.597,-1.0696;-3.6444,3.2546,.6717;-8.0624,1.0392,1.3551;-8.8038,.8787,-.2504;-7.9322,-.4938,.459;4.4235,3.7709,.6346;5.6195,4.1479,-.6303;3.8969,4.4537,-.9175;8.3843,.8817,-2.2615;8.2529,.9107,-.4907;7.5297,-.4242,-1.4203;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.151318"
                        y3="-3.339522"
                        z3="0.743104"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.145604"
                        y3="1.097241"
                        z3="2.210534"/>
                  <atom elementType="S"
                        id="a3"
                        x3="5.693371"
                        y3="0.999609"
                        z3="1.256749"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.332565"
                        y3="0.881779"
                        z3="0.314834"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.3097"
                        y3="1.250549"
                        z3="-0.601918"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.974491"
                        y3="-0.574994"
                        z3="-0.28966"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.514988"
                        y3="0.055026"
                        z3="-1.347627"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.438847"
                        y3="1.815262"
                        z3="-0.614622"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.786176"
                        y3="1.084625"
                        z3="-0.298838"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.399105"
                        y3="2.490128"
                        z3="-1.014282"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.549917"
                        y3="1.420426"
                        z3="-1.582849"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.340966"
                        y3="-2.443046"
                        z3="0.421205"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.408961"
                        y3="-2.268405"
                        z3="0.108846"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.760745"
                        y3="-1.179991"
                        z3="-0.036411"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.482983"
                        y3="-0.678522"
                        z3="-0.819628"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.39477"
                        y3="-2.599995"
                        z3="1.31722"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.495729"
                        y3="-0.933563"
                        z3="0.492346"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.514831"
                        y3="-1.656953"
                        z3="-0.714409"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.370473"
                        y3="-2.799661"
                        z3="-0.742671"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.610934"
                        y3="-1.975962"
                        z3="1.085938"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.516129"
                        y3="-0.129625"
                        z3="0.014766"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.718289"
                        y3="-1.008855"
                        z3="-0.9344"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.418445"
                        y3="-2.011429"
                        z3="-1.191691"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.189682"
                        y3="3.182051"
                        z3="-0.269482"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.954672"
                        y3="0.593111"
                        z3="0.365701"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.608699"
                        y3="3.785299"
                        z3="-0.439438"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.742086"
                        y3="0.645459"
                        z3="-1.416257"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.27208"
                        y3="-3.203609"
                        z3="2.207939"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.758399"
                        y3="-0.506085"
                        z3="1.159728"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.713309"
                        y3="-1.537738"
                        z3="-1.431708"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.308861"
                        y3="-3.832727"
                        z3="-1.059588"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.431068"
                        y3="-2.105046"
                        z3="1.779896"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.541713"
                        y3="0.913008"
                        z3="0.301793"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.851707"
                        y3="-0.395642"
                        z3="-1.816352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.172834"
                        y3="-2.427753"
                        z3="-1.84697"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.117568"
                        y3="3.750214"
                        z3="-0.196149"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.581726"
                        y3="3.596967"
                        z3="-1.069643"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.644442"
                        y3="3.254604"
                        z3="0.671681"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.06239"
                        y3="1.039207"
                        z3="1.355094"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.803765"
                        y3="0.878717"
                        z3="-0.250438"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.932178"
                        y3="-0.49378"
                        z3="0.458999"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.423483"
                        y3="3.770944"
                        z3="0.634563"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.619453"
                        y3="4.147949"
                        z3="-0.630289"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.89686"
                        y3="4.453679"
                        z3="-0.917522"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.384326"
                        y3="0.881712"
                        z3="-2.261466"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.252866"
                        y3="0.910743"
                        z3="-0.490716"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.529725"
                        y3="-0.424203"
                        z3="-1.420311"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.1513,-3.3395,.7431;-5.1456,1.0972,2.2105;5.6934,.9996,1.2567;-5.3326,.8818,.3148;5.3097,1.2505,-.6019;-4.9745,-.575,-.2897;4.515,.055,-1.3476;-4.4388,1.8153,-.6146;-6.7862,1.0846,-.2988;4.3991,2.4901,-1.0143;6.5499,1.4204,-1.5828;-1.341,-2.443,.4212;1.409,-2.2684,.1088;-3.7607,-1.18,-.0364;3.483,-.6785,-.8196;-2.3948,-2.6,1.3172;1.4957,-.9336,.4923;-1.5148,-1.657,-.7144;2.3705,-2.7997,-.7427;-3.6109,-1.976,1.0859;2.5161,-.1296,.0148;-2.7183,-1.0089,-.9344;3.4184,-2.0114,-1.1917;-4.1897,3.1821,-.2695;-7.9547,.5931,.3657;4.6087,3.7853,-.4394;7.7421,.6455,-1.4163;-2.2721,-3.2036,2.2079;.7584,-.5061,1.1597;-.7133,-1.5377,-1.4317;2.3089,-3.8327,-1.0596;-4.4311,-2.105,1.7799;2.5417,.913,.3018;-2.8517,-.3956,-1.8164;4.1728,-2.4278,-1.847;-5.1176,3.7502,-.1961;-3.5817,3.597,-1.0696;-3.6444,3.2546,.6717;-8.0624,1.0392,1.3551;-8.8038,.8787,-.2504;-7.9322,-.4938,.459;4.4235,3.7709,.6346;5.6195,4.1479,-.6303;3.8969,4.4537,-.9175;8.3843,.8817,-2.2615;8.2529,.9107,-.4907;7.5297,-.4242,-1.4203;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">S P O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 2.1200 1.6280 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2713</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3208.8344</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1701.2725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2950.73584022</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3284.90686046</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6235.64270068</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10601.37574443</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4365.73304375</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03049311</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.28647080</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.55063058</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00278167</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999928337070</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999928337070</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999856674139</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.748957156001</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="1172"
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13.6848 13.8245 13.9404 14.0348 14.1858 14.2058 14.2839 14.3638 14.3906 14.4947 14.5509 14.6279 14.7057 14.7943 14.8307 14.8668 14.9728 15.1171 15.1826 15.2440 15.2861 15.3183 15.4039 15.5240 15.5530 15.6883 15.8309 15.9292 16.1337 16.2483 16.3641 16.5161 16.6251 16.6974 16.8142 16.8988 17.0859 17.2062 17.2443 17.4389 17.6635 17.7794 17.9005 18.0249 18.1997 18.3474 18.4109 18.6055 18.6848 18.8314 18.9059 19.0270 19.1413 19.4318 19.5742 19.6305 19.8271 19.8546 19.9568 20.1269 20.3047 20.3607 20.4842 20.5758 20.6609 20.8293 21.0497 21.0863 21.3235 21.4216 21.4659 21.5214 21.8109 21.8305 21.8613 22.0564 22.1825 22.3025 22.4233 22.6193 22.6862 22.8153 22.9334 23.0338 23.1618 23.3729 23.5753 23.6075 23.7499 23.9509 24.0717 24.1180 24.2793 24.4856 24.5136 24.6431 24.7334 24.8888 25.0137 25.1418 25.2627 25.4095 25.6535 25.7685 25.8245 25.8698 26.0414 26.1448 26.2930 26.5723 26.6275 26.7273 26.8110 26.9231 26.9292 27.1004 27.2521 27.3467 27.4944 27.5839 27.7884 27.9298 27.9756 28.2068 28.3097 28.4148 28.5776 28.6595 28.7520 28.8645 29.0016 29.1252 29.2698 29.4185 29.4436 29.6083 29.6703 29.7900 29.9899 30.0880 30.1634 30.2934 30.4146 30.5805 30.7025 30.7784 30.9001 31.0675 31.2663 31.3158 31.4202 31.4594 31.7836 31.8462 32.0508 32.1161 32.1628 32.3754 32.4516 32.7064 32.8047 32.9210 33.0099 33.6658 33.7919 33.8574 33.9609 33.9982 34.5306 34.7664 34.8143 35.0107 35.1389 35.1746 35.3790 35.5543 35.6179 35.7114 35.7684 36.0736 36.2610 36.3986 36.5879 36.7367 36.9269 37.0506 37.1714 37.3010 37.4055 37.6115 37.6815 37.8666 37.9805 38.1999 38.2537 38.4196 38.9074 39.0887 39.1607 39.2044 39.2834 39.4301 39.4469 39.6504 39.7549 39.9424 40.0868 40.3376 40.3943 40.5360 40.5957 40.7571 40.9379 40.9844 41.0748 41.1692 41.2724 41.3593 41.4043 41.4833 41.5200 41.6122 41.7791 41.9560 42.0033 42.1385 42.3158 42.3883 42.5592 42.6072 42.7555 42.9479 43.0571 43.1685 43.3245 43.3619 43.5420 43.6225 43.6959 43.7664 43.9402 44.0956 44.1445 44.2006 44.3727 44.4475 44.4678 44.6056 44.6716 44.8013 44.8846 45.0854 45.1197 45.2728 45.3593 45.4274 45.6885 45.7212 45.9131 46.1276 46.2137 46.3253 46.5608 46.7653 46.9842 47.0067 47.2457 47.4033 47.5243 47.5521 47.6929 47.8956 48.0897 48.2684 48.3528 48.5567 48.6611 48.7605 48.7852 48.9707 49.0669 49.2241 49.3982 49.4670 49.6566 49.6715 49.8157 50.0534 50.3403 50.6036 50.6551 50.8176 50.9607 51.3158 51.5658 51.7149 51.9844 52.1366 52.2399 52.5623 52.7365 52.9033 52.9820 53.0402 53.1853 53.4652 53.7281 53.9090 54.2077 54.2673 54.3830 54.4559 54.6749 54.7580 54.8355 55.0220 55.1450 55.2120 55.3041 55.4351 55.5587 55.6052 55.7087 55.9848 56.0983 56.3148 56.5975 56.8067 56.9437 57.1127 57.4160 57.4657 57.8813 57.9959 58.3496 58.3901 58.5358 58.6620 58.9536 59.3633 59.5951 59.6669 60.0475 60.2027 60.2910 60.4254 60.7717 60.8970 61.2268 61.5135 61.8549 62.0421 62.1932 62.3184 62.5573 62.7062 62.7738 62.9717 63.1083 63.2615 63.5730 63.7916 63.8993 64.1141 64.3551 64.4108 64.6937 64.8045 64.9049 65.0557 65.1957 65.4358 65.6787 66.0261 66.2204 66.5010 66.6254 66.8092 67.0116 67.2354 67.7631 68.1009 68.3117 68.4914 69.1093 69.2681 69.3477 69.5174 69.5904 69.8124 70.6195 70.9794 71.5603 71.6191 71.7405 72.0219 72.1717 72.2439 72.2967 72.4524 72.5056 72.8054 72.8401 73.1604 73.4001 73.7545 73.8884 74.0568 74.5337 75.0876 75.3481 75.3664 75.4974 75.7315 75.9270 76.2702 76.4987 76.5580 76.6416 76.6677 76.9114 77.1506 77.2887 77.3934 77.4494 77.5273 77.6565 77.7504 77.8238 77.9953 78.1152 78.2603 78.6796 78.7781 78.8942 78.9060 78.9421 79.0234 79.2011 79.3943 79.5690 79.7566 79.7843 80.0175 80.3660 80.5120 80.5830 80.7166 80.9233 80.9975 81.1096 81.3259 81.6195 81.6940 81.8477 81.8975 82.0342 82.1285 82.1875 82.3572 82.4078 82.5318 82.6744 82.7804 82.8773 83.0757 83.2471 83.3573 83.3955 83.4972 83.5457 83.7283 83.9154 84.2156 84.2927 84.4297 84.6051 84.7023 84.7335 84.8851 85.0351 85.0954 85.2324 85.3647 85.5245 85.5766 85.8194 85.9225 86.0189 86.0828 86.7523 86.7898 86.9729 87.1668 87.5404 87.8555 87.9003 88.1009 88.2951 88.3707 88.5272 88.6029 88.8739 88.8971 89.1070 89.2653 89.3835 89.3988 89.5424 89.6091 89.8340 89.9524 90.1509 90.2575 90.4400 90.7616 90.8278 91.0396 91.4741 91.5260 91.8887 92.0056 92.3986 92.6552 92.6800 92.7818 92.8111 92.9097 92.9466 93.0146 93.0365 93.1483 93.1659 93.4373 93.6813 93.8578 93.9396 94.2148 94.3488 94.5764 94.9398 95.2337 95.4486 95.9002 95.9793 96.1653 96.3226 96.5194 96.5747 96.7258 96.8700 96.9112 97.0383 97.1604 97.3147 97.3267 97.4255 97.4917 97.6360 97.8372 97.8856 98.0643 98.3578 98.5107 98.8778 99.0434 99.2445 99.3040 99.4374 99.8245 100.1838 100.2114 100.4620 100.5287 100.6120 100.6918 100.7095 100.8329 101.1769 101.2728 101.5219 101.7127 101.8186 101.8705 102.1882 102.2325 102.8205 103.0540 103.1819 103.3192 103.5382 103.7106 103.8015 104.1816 104.4571 104.5125 104.8030 104.9922 105.1183 105.3942 105.7527 105.9096 105.9549 106.1023 106.2481 106.3808 106.4027 106.5651 106.7680 106.9602 107.0427 107.0739 107.2624 107.3823 107.4646 107.5851 107.6525 107.7131 107.7203 108.0640 108.2684 108.3287 108.7223 108.9880 109.1742 109.3671 109.3923 109.5794 109.9527 110.3197 111.4354 111.5229 111.8475 111.8851 112.1080 112.3890 112.5673 112.6434 112.7236 112.7649 112.8043 112.8104 113.1087 113.4223 113.9855 114.0367 114.0930 114.1526 114.1995 114.3199 114.6778 114.8970 115.1162 115.7153 116.2432 116.3502 116.6088 116.6625 116.7973 116.9924 117.0656 117.1630 117.2554 117.3572 117.5015 117.5615 117.9691 118.1452 118.2564 118.4316 118.4765 118.5109 118.5494 118.5862 118.6126 119.0468 119.1192 119.5510 119.6515 120.0022 120.2431 120.2678 120.5208 120.6850 120.9172 121.5579 121.7109 122.5007 122.7157 123.1390 124.2357 124.3115 124.7436 124.7700 125.0611 125.4289 125.4502 125.5200 125.9315 126.0370 126.1522 126.2344 126.2984 126.4277 126.6218 126.7209 126.7697 126.8653 128.6556 128.7763 129.8301 130.0867 130.3214 130.5635 131.0531 131.1114 131.2903 131.4122 131.6677 131.7005 131.9195 132.3518 132.6162 132.7116 132.7960 132.8214 133.2536 133.8147 134.4927 134.7784 136.4852 136.5155 136.6065 136.7048 137.2246 137.2969 137.4971 137.5179 138.2529 138.2892 138.3048 138.3694 138.4914 138.6851 138.8154 138.8598 138.9891 139.0675 139.2470 139.5099 139.5305 139.5783 139.6967 139.8846 141.8681 141.9471 142.2096 142.3656 142.5514 142.7953 142.9663 143.0442 143.7304 143.7769 144.0572 144.3538 144.9375 145.2065 145.6521 145.7636 146.1275 146.1615 146.5679 146.5809 146.8684 146.9084 146.9425 147.0232 147.2201 147.3051 147.4578 147.5603 147.5849 147.6946 147.8350 148.1010 148.1634 148.3584 148.5260 149.0303 149.5059 149.9654 150.8864 151.2569 151.2893 151.3774 151.8651 152.1060 152.3741 152.9333 153.0826 153.1049 153.1390 153.2291 153.2693 153.2933 154.4020 154.4379 154.7016 154.8006 155.1529 155.1818 155.5184 155.8167 155.9039 156.3280 156.6732 156.8485 157.1723 157.5136 159.2814 159.6341 160.4268 160.5836 160.7045 160.8791 162.4406 162.6274 162.7543 162.8109 163.4420 163.6734 166.1742 166.7384 166.9753 167.2473 167.2571 168.0051 169.3604 169.5738 170.6783 170.9331 171.2023 171.8132 172.1454 172.1806 174.9976 175.1660 178.2317 179.0290 179.1045 179.4984 181.3635 182.2686 182.4933 182.7798 183.1063 183.2548 183.6017 183.9126 184.3300 184.9492 185.3846 186.0471 186.5723 186.7035 187.1248 187.1993 187.4382 187.9080 188.4363 188.8421 188.8475 189.0755 189.2509 190.2472 190.3587 190.4130 190.5380 190.7636 190.8828 190.9585 191.0507 191.7645 194.2064 195.4179 195.7954 196.9423 197.9106 198.0335 198.4669 198.4749 198.7466 200.6628 201.4045 201.8870 202.5442 202.6321 204.4146 215.9507 216.2058 228.9071 229.5290 231.2649 231.6838 246.7370 246.9247 247.1520 247.2776 248.4932 258.4264 258.6792 258.7776 264.6007 442.4193 443.2969 519.9888 520.3065 559.5653 614.9172 617.4477 627.8988 629.6443 631.2619 631.5891 634.1434 634.8037 636.6509 636.8563 642.0109 642.0508 642.1620 642.2290 653.9034 654.2822 1200.0871 1200.1623 1201.6184 1201.9353 1207.3529 1207.6010</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="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="47">-0.036762 -0.450018 -0.439654 0.767007 0.749804 -0.353084 -0.319937 -0.338429 -0.335920 -0.338220 -0.338992 0.033339 0.038455 0.256027 0.244437 -0.136440 -0.176135 -0.149114 -0.133800 -0.189247 -0.145636 -0.189734 -0.185115 -0.118023 -0.114456 -0.118090 -0.117432 0.134153 0.156133 0.153808 0.136774 0.144460 0.136535 0.150831 0.147980 0.126490 0.127845 0.113953 0.111041 0.129281 0.125939 0.113381 0.128277 0.130058 0.129430 0.114638 0.124165</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="47">16.0368 16.4500 16.4397 14.2330 14.2502 8.3531 8.3199 8.3384 8.3359 8.3382 8.3390 5.9667 5.9615 5.7440 5.7556 6.1364 6.1761 6.1491 6.1338 6.1892 6.1456 6.1897 6.1851 6.1180 6.1145 6.1181 6.1174 0.8658 0.8439 0.8462 0.8632 0.8555 0.8635 0.8492 0.8520 0.8735 0.8722 0.8860 0.8890 0.8707 0.8741 0.8866 0.8717 0.8699 0.8706 0.8854 0.8758</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">16.0000 16.0000 16.0000 15.0000 15.0000 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 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="47">-0.0368 -0.4500 -0.4397 0.7670 0.7498 -0.3531 -0.3199 -0.3384 -0.3359 -0.3382 -0.3390 0.0333 0.0385 0.2560 0.2444 -0.1364 -0.1761 -0.1491 -0.1338 -0.1892 -0.1456 -0.1897 -0.1851 -0.1180 -0.1145 -0.1181 -0.1174 0.1342 0.1561 0.1538 0.1368 0.1445 0.1365 0.1508 0.1480 0.1265 0.1278 0.1140 0.1110 0.1293 0.1259 0.1134 0.1283 0.1301 0.1294 0.1146 0.1242</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3729 1.9894 1.9916 5.4932 5.4936 2.1066 2.1446 2.1117 2.1013 2.0883 2.1059 3.7827 3.7564 3.7096 3.7646 3.9577 3.9955 3.9145 3.9895 4.0401 3.9276 4.0458 4.0082 3.8485 3.8407 3.8407 3.8455 1.0122 0.9917 0.9894 1.0125 1.0086 1.0179 1.0063 1.0026 0.9860 0.9914 0.9987 1.0003 0.9909 0.9855 0.9984 0.9890 0.9907 0.9915 0.9979 0.9863</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3729 1.9894 1.9916 5.4932 5.4936 2.1066 2.1446 2.1117 2.1013 2.0883 2.1059 3.7827 3.7564 3.7096 3.7646 3.9577 3.9955 3.9145 3.9895 4.0401 3.9276 4.0458 4.0082 3.8485 3.8407 3.8407 3.8455 1.0122 0.9917 0.9894 1.0125 1.0086 1.0179 1.0063 1.0026 0.9860 0.9914 0.9987 1.0003 0.9909 0.9855 0.9984 0.9890 0.9907 0.9915 0.9979 0.9863</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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="48">1.0512 0.9905 1.8249 1.8408 1.1266 1.2033 1.2129 1.1117 1.1870 1.2133 0.8089 0.9474 0.8673 0.8680 0.8634 0.8670 1.3579 1.3160 1.3392 1.3699 1.3974 1.4079 1.3435 1.3945 1.4580 0.9776 1.4655 0.9771 1.4502 0.9812 1.4637 0.9800 0.9839 0.9620 0.9733 0.9857 0.9746 0.9770 0.9783 0.9782 0.9766 0.9751 0.9769 0.9758 0.9759 0.9766 0.9807 0.9732</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 11 0 12 1 3 2 4 3 5 3 7 3 8 4 6 4 9 4 10 5 13 6 14 7 23 8 24 9 25 10 26 11 15 11 17 12 16 12 18 13 19 13 21 14 20 14 22 15 19 15 27 16 20 16 28 17 21 17 29 18 22 18 30 19 31 20 32 21 33 22 34 23 35 23 36 23 37 24 38 24 39 24 40 25 41 25 42 25 43 26 44 26 45 26 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.022934001</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.758774218659</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.25175 -0.13011 0.12165 10.04848 -8.70206 1.34642 -4.67387 3.11731 -1.55656</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.06168</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.24037</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
