<?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="-0.029069"
                        y3="-3.2302"
                        z3="-0.349633"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.230298"
                        y3="2.55735"
                        z3="0.175386"/>
                  <atom elementType="S"
                        id="a3"
                        x3="5.135169"
                        y3="0.605924"
                        z3="-2.61366"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.410288"
                        y3="1.185231"
                        z3="0.788005"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.641535"
                        y3="0.698312"
                        z3="-0.768102"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.133445"
                        y3="-0.324654"
                        z3="0.28208"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.445073"
                        y3="0.580083"
                        z3="0.313872"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.908373"
                        y3="1.397165"
                        z3="0.30559"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.465669"
                        y3="0.933955"
                        z3="2.366633"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.638643"
                        y3="-0.413831"
                        z3="-0.218757"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.345869"
                        y3="2.036883"
                        z3="-0.272921"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.499242"
                        y3="-2.262895"
                        z3="-0.163259"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.262466"
                        y3="-2.040074"
                        z3="-0.128032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.90203"
                        y3="-0.918281"
                        z3="0.15874"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.399088"
                        y3="-0.302666"
                        z3="0.146167"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.480436"
                        y3="-2.338774"
                        z3="-1.144683"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.418193"
                        y3="-2.448964"
                        z3="0.52959"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.730416"
                        y3="-1.502435"
                        z3="0.979233"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.183946"
                        y3="-0.749686"
                        z3="-0.64494"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.684115"
                        y3="-1.669773"
                        z3="-0.983571"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.49632"
                        y3="-1.585401"
                        z3="0.656159"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.922994"
                        y3="-0.818112"
                        z3="1.139692"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.248394"
                        y3="0.12337"
                        z3="-0.499345"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.954287"
                        y3="0.448617"
                        z3="0.563594"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.493819"
                        y3="2.039523"
                        z3="3.27568"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.732513"
                        y3="-0.888835"
                        z3="-1.011273"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.85562"
                        y3="3.319988"
                        z3="-0.674393"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.31053"
                        y3="-2.916706"
                        z3="-2.043854"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.48563"
                        y3="-3.443732"
                        z3="0.951659"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.980919"
                        y3="-1.441209"
                        z3="1.757845"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.295599"
                        y3="-0.417631"
                        z3="-1.166497"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.448927"
                        y3="-1.731258"
                        z3="-1.747158"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.39254"
                        y3="-1.906197"
                        z3="1.171444"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.086009"
                        y3="-0.247816"
                        z3="2.044219"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.184835"
                        y3="1.129216"
                        z3="-0.893459"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.893675"
                        y3="0.976119"
                        z3="0.417665"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.920384"
                        y3="0.067109"
                        z3="1.584124"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.898436"
                        y3="-0.382025"
                        z3="-0.139088"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.57354"
                        y3="2.619838"
                        z3="3.210753"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.347115"
                        y3="2.692024"
                        z3="3.086825"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.58383"
                        y3="1.618042"
                        z3="4.273675"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.435461"
                        y3="-0.087054"
                        z3="-1.238558"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.237202"
                        y3="-1.646469"
                        z3="-0.417297"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.378659"
                        y3="-1.336753"
                        z3="-1.939592"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.843291"
                        y3="3.490294"
                        z3="-0.305964"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.522061"
                        y3="4.058435"
                        z3="-0.235839"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.869206"
                        y3="3.423905"
                        z3="-1.759516"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" 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 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a23" 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 a37" order="S"/>
                  <bond atomRefs2="a24 a36" 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 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" 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:-.0291,-3.2302,-.3496;-4.2303,2.5574,.1754;5.1352,.6059,-2.6137;-5.4103,1.1852,.788;5.6415,.6983,-.7681;-5.1334,-.3247,.2821;4.4451,.5801,.3139;-6.9084,1.3972,.3056;-5.4657,.934,2.3666;6.6386,-.4138,-.2188;6.3459,2.0369,-.2729;-1.4992,-2.2629,-.1633;1.2625,-2.0401,-.128;-3.902,-.9183,.1587;3.3991,-.3027,.1462;-2.4804,-2.3388,-1.1447;2.4182,-2.449,.5296;-1.7304,-1.5024,.9792;1.1839,-.7497,-.6449;-3.6841,-1.6698,-.9836;3.4963,-1.5854,.6562;-2.923,-.8181,1.1397;2.2484,.1234,-.4993;-7.9543,.4486,.5636;-5.4938,2.0395,3.2757;7.7325,-.8888,-1.0113;5.8556,3.32,-.6744;-2.3105,-2.9167,-2.0439;2.4856,-3.4437,.9517;-.9809,-1.4412,1.7578;.2956,-.4176,-1.1665;-4.4489,-1.7313,-1.7472;4.3925,-1.9062,1.1714;-3.086,-.2478,2.0442;2.1848,1.1292,-.8935;-8.8937,.9761,.4177;-7.9204,.0671,1.5841;-7.8984,-.382,-.1391;-4.5735,2.6198,3.2108;-6.3471,2.692,3.0868;-5.5838,1.618,4.2737;8.4355,-.0871,-1.2386;8.2372,-1.6465,-.4173;7.3787,-1.3368,-1.9396;4.8433,3.4903,-.306;6.5221,4.0584,-.2358;5.8692,3.4239,-1.7595;</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">3269.4770357252 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">6.359e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.480 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">0.234 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.720 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="-0.02906872"
                                 y3="-3.23019994"
                                 z3="-0.34963312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.23029792"
                                 y3="2.55734957"
                                 z3="0.17538572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="5.13516855"
                                 y3="0.60592413"
                                 z3="-2.61366009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-5.41028834"
                                 y3="1.18523098"
                                 z3="0.78800541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="5.64153485"
                                 y3="0.69831156"
                                 z3="-0.76810158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.13344515"
                                 y3="-0.32465445"
                                 z3="0.28208016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.44507349"
                                 y3="0.58008327"
                                 z3="0.31387195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.90837263"
                                 y3="1.39716478"
                                 z3="0.30558982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.4656686"
                                 y3="0.93395499"
                                 z3="2.36663273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="6.63864268"
                                 y3="-0.41383056"
                                 z3="-0.21875743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.34586895"
                                 y3="2.03688281"
                                 z3="-0.27292079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.49924194"
                                 y3="-2.26289527"
                                 z3="-0.16325854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.26246603"
                                 y3="-2.04007376"
                                 z3="-0.12803214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.90202983"
                                 y3="-0.91828054"
                                 z3="0.1587402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.39908756"
                                 y3="-0.30266604"
                                 z3="0.14616691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.48043636"
                                 y3="-2.33877364"
                                 z3="-1.14468264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.41819292"
                                 y3="-2.44896362"
                                 z3="0.52959002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.73041611"
                                 y3="-1.50243479"
                                 z3="0.9792333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.18394639"
                                 y3="-0.74968557"
                                 z3="-0.64494026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.68411466"
                                 y3="-1.66977284"
                                 z3="-0.98357106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.49631954"
                                 y3="-1.58540149"
                                 z3="0.65615938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.92299398"
                                 y3="-0.81811163"
                                 z3="1.13969214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.24839423"
                                 y3="0.12336955"
                                 z3="-0.49934503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.95428727"
                                 y3="0.44861735"
                                 z3="0.56359366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.49381934"
                                 y3="2.0395227"
                                 z3="3.27567958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.7325126"
                                 y3="-0.88883526"
                                 z3="-1.01127283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.85561974"
                                 y3="3.31998792"
                                 z3="-0.67439338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.31053018"
                                 y3="-2.91670571"
                                 z3="-2.04385354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.48562998"
                                 y3="-3.44373195"
                                 z3="0.95165884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.98091866"
                                 y3="-1.44120911"
                                 z3="1.75784488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.29559886"
                                 y3="-0.41763072"
                                 z3="-1.16649668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.44892692"
                                 y3="-1.73125847"
                                 z3="-1.74715761">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.39253972"
                                 y3="-1.90619694"
                                 z3="1.17144377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.08600872"
                                 y3="-0.24781572"
                                 z3="2.04421913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.1848354"
                                 y3="1.12921551"
                                 z3="-0.89345908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.8936753"
                                 y3="0.97611913"
                                 z3="0.41766476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.920384"
                                 y3="0.06710909"
                                 z3="1.58412433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.89843614"
                                 y3="-0.38202532"
                                 z3="-0.13908839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.5735399"
                                 y3="2.61983843"
                                 z3="3.21075318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.34711496"
                                 y3="2.69202351"
                                 z3="3.08682476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.58382957"
                                 y3="1.61804196"
                                 z3="4.2736746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.43546108"
                                 y3="-0.08705392"
                                 z3="-1.23855804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.23720196"
                                 y3="-1.64646907"
                                 z3="-0.4172975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.37865938"
                                 y3="-1.33675328"
                                 z3="-1.93959233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.84329143"
                                 y3="3.49029361"
                                 z3="-0.30596358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.52206085"
                                 y3="4.05843532"
                                 z3="-0.23583861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.86920622"
                                 y3="3.42390519"
                                 z3="-1.75951603">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" 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 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a23" 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 a37" order="S"/>
                           <bond atomRefs2="a24 a36" 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 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" 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:-.0291,-3.2302,-.3496;-4.2303,2.5573,.1754;5.1352,.6059,-2.6137;-5.4103,1.1852,.788;5.6415,.6983,-.7681;-5.1334,-.3247,.2821;4.4451,.5801,.3139;-6.9084,1.3972,.3056;-5.4657,.934,2.3666;6.6386,-.4138,-.2188;6.3459,2.0369,-.2729;-1.4992,-2.2629,-.1633;1.2625,-2.0401,-.128;-3.902,-.9183,.1587;3.3991,-.3027,.1462;-2.4804,-2.3388,-1.1447;2.4182,-2.449,.5296;-1.7304,-1.5024,.9792;1.1839,-.7497,-.6449;-3.6841,-1.6698,-.9836;3.4963,-1.5854,.6562;-2.923,-.8181,1.1397;2.2484,.1234,-.4993;-7.9543,.4486,.5636;-5.4938,2.0395,3.2757;7.7325,-.8888,-1.0113;5.8556,3.32,-.6744;-2.3105,-2.9167,-2.0439;2.4856,-3.4437,.9517;-.9809,-1.4412,1.7578;.2956,-.4176,-1.1665;-4.4489,-1.7313,-1.7472;4.3925,-1.9062,1.1714;-3.086,-.2478,2.0442;2.1848,1.1292,-.8935;-8.8937,.9761,.4177;-7.9204,.0671,1.5841;-7.8984,-.382,-.1391;-4.5735,2.6198,3.2108;-6.3471,2.692,3.0868;-5.5838,1.618,4.2737;8.4355,-.0871,-1.2386;8.2372,-1.6465,-.4173;7.3787,-1.3368,-1.9396;4.8433,3.4903,-.306;6.5221,4.0584,-.2358;5.8692,3.4239,-1.7595;</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="-0.029069"
                        y3="-3.2302"
                        z3="-0.349633"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.230298"
                        y3="2.55735"
                        z3="0.175386"/>
                  <atom elementType="S"
                        id="a3"
                        x3="5.135169"
                        y3="0.605924"
                        z3="-2.61366"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.410288"
                        y3="1.185231"
                        z3="0.788005"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.641535"
                        y3="0.698312"
                        z3="-0.768102"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.133445"
                        y3="-0.324654"
                        z3="0.28208"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.445073"
                        y3="0.580083"
                        z3="0.313872"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.908373"
                        y3="1.397165"
                        z3="0.30559"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.465669"
                        y3="0.933955"
                        z3="2.366633"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.638643"
                        y3="-0.413831"
                        z3="-0.218757"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.345869"
                        y3="2.036883"
                        z3="-0.272921"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.499242"
                        y3="-2.262895"
                        z3="-0.163259"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.262466"
                        y3="-2.040074"
                        z3="-0.128032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.90203"
                        y3="-0.918281"
                        z3="0.15874"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.399088"
                        y3="-0.302666"
                        z3="0.146167"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.480436"
                        y3="-2.338774"
                        z3="-1.144683"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.418193"
                        y3="-2.448964"
                        z3="0.52959"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.730416"
                        y3="-1.502435"
                        z3="0.979233"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.183946"
                        y3="-0.749686"
                        z3="-0.64494"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.684115"
                        y3="-1.669773"
                        z3="-0.983571"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.49632"
                        y3="-1.585401"
                        z3="0.656159"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.922994"
                        y3="-0.818112"
                        z3="1.139692"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.248394"
                        y3="0.12337"
                        z3="-0.499345"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.954287"
                        y3="0.448617"
                        z3="0.563594"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.493819"
                        y3="2.039523"
                        z3="3.27568"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.732513"
                        y3="-0.888835"
                        z3="-1.011273"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.85562"
                        y3="3.319988"
                        z3="-0.674393"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.31053"
                        y3="-2.916706"
                        z3="-2.043854"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.48563"
                        y3="-3.443732"
                        z3="0.951659"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.980919"
                        y3="-1.441209"
                        z3="1.757845"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.295599"
                        y3="-0.417631"
                        z3="-1.166497"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.448927"
                        y3="-1.731258"
                        z3="-1.747158"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.39254"
                        y3="-1.906197"
                        z3="1.171444"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.086009"
                        y3="-0.247816"
                        z3="2.044219"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.184835"
                        y3="1.129216"
                        z3="-0.893459"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.893675"
                        y3="0.976119"
                        z3="0.417665"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.920384"
                        y3="0.067109"
                        z3="1.584124"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.898436"
                        y3="-0.382025"
                        z3="-0.139088"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.57354"
                        y3="2.619838"
                        z3="3.210753"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.347115"
                        y3="2.692024"
                        z3="3.086825"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.58383"
                        y3="1.618042"
                        z3="4.273675"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.435461"
                        y3="-0.087054"
                        z3="-1.238558"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.237202"
                        y3="-1.646469"
                        z3="-0.417297"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.378659"
                        y3="-1.336753"
                        z3="-1.939592"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.843291"
                        y3="3.490294"
                        z3="-0.305964"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.522061"
                        y3="4.058435"
                        z3="-0.235839"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.869206"
                        y3="3.423905"
                        z3="-1.759516"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" 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 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a23" 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 a37" order="S"/>
                  <bond atomRefs2="a24 a36" 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 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" 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:-.0291,-3.2302,-.3496;-4.2303,2.5574,.1754;5.1352,.6059,-2.6137;-5.4103,1.1852,.788;5.6415,.6983,-.7681;-5.1334,-.3247,.2821;4.4451,.5801,.3139;-6.9084,1.3972,.3056;-5.4657,.934,2.3666;6.6386,-.4138,-.2188;6.3459,2.0369,-.2729;-1.4992,-2.2629,-.1633;1.2625,-2.0401,-.128;-3.902,-.9183,.1587;3.3991,-.3027,.1462;-2.4804,-2.3388,-1.1447;2.4182,-2.449,.5296;-1.7304,-1.5024,.9792;1.1839,-.7497,-.6449;-3.6841,-1.6698,-.9836;3.4963,-1.5854,.6562;-2.923,-.8181,1.1397;2.2484,.1234,-.4993;-7.9543,.4486,.5636;-5.4938,2.0395,3.2757;7.7325,-.8888,-1.0113;5.8556,3.32,-.6744;-2.3105,-2.9167,-2.0439;2.4856,-3.4437,.9517;-.9809,-1.4412,1.7578;.2956,-.4176,-1.1665;-4.4489,-1.7313,-1.7472;4.3925,-1.9062,1.1714;-3.086,-.2478,2.0442;2.1848,1.1292,-.8935;-8.8937,.9761,.4177;-7.9204,.0671,1.5841;-7.8984,-.382,-.1391;-4.5735,2.6198,3.2108;-6.3471,2.692,3.0868;-5.5838,1.618,4.2737;8.4355,-.0871,-1.2386;8.2372,-1.6465,-.4173;7.3787,-1.3368,-1.9396;4.8433,3.4903,-.306;6.5221,4.0584,-.2358;5.8692,3.4239,-1.7595;</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">2753</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3207.6296</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1727.3052</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">-2950.73587257</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3269.47703573</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6220.21290830</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10570.78287531</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4350.56996701</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03270947</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.28906494</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.55319237</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00278081</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999933017759</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999933017759</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999866035519</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.747974058800</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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28.4234 28.5020 28.5657 28.7585 28.9144 28.9942 29.1589 29.2330 29.3954 29.4606 29.5059 29.6869 29.8788 30.1309 30.2041 30.2379 30.4210 30.4946 30.6144 30.7368 30.8496 30.9104 31.1341 31.2324 31.2967 31.5637 31.6283 31.7741 31.8248 32.0137 32.1120 32.2804 32.4603 32.6269 32.7425 32.7959 32.8727 33.1715 33.5102 33.7756 33.8219 34.0989 34.3139 34.7320 34.7589 35.0263 35.0981 35.2542 35.2985 35.3798 35.5063 35.6395 35.7456 35.8225 35.9404 36.1930 36.2763 36.5524 36.6900 36.9279 37.1562 37.1783 37.2441 37.4054 37.6114 37.6477 37.9672 38.1607 38.2776 38.4103 38.4738 38.8272 38.9689 39.0692 39.3209 39.3492 39.3845 39.4465 39.7231 39.7619 39.7813 39.8938 40.1115 40.2697 40.3192 40.4935 40.7474 40.7899 40.8588 41.0663 41.0904 41.1593 41.2950 41.3999 41.4692 41.5524 41.6281 41.7331 41.8606 41.9883 42.0829 42.2688 42.4516 42.5731 42.6284 42.9092 42.9897 43.1615 43.3052 43.3474 43.4197 43.5620 43.6549 43.7062 43.7570 43.8758 44.0146 44.1111 44.1449 44.2667 44.3418 44.4154 44.5374 44.7258 44.7791 44.9066 45.0072 45.1588 45.1944 45.4185 45.4967 45.5833 45.8210 45.9060 46.0935 46.1756 46.2971 46.6062 46.7074 46.8063 46.9427 47.0508 47.1000 47.3905 47.6007 47.6949 47.9959 48.0693 48.1520 48.3841 48.4049 48.6765 48.7702 48.8757 49.0171 49.0527 49.2516 49.3297 49.4277 49.5858 49.7062 49.9668 50.2250 50.3636 50.5912 50.8040 50.8565 50.9959 51.2017 51.5037 51.7274 51.9718 52.1471 52.2394 52.2846 52.4835 52.6867 52.8600 53.1247 53.2944 53.6404 53.6432 53.8571 53.9549 54.3004 54.4614 54.4864 54.7045 54.7458 54.8479 54.9135 54.9807 55.1001 55.2321 55.3688 55.3871 55.5857 55.6814 55.8120 56.2134 56.4081 56.7320 56.7841 57.0423 57.1226 57.2886 57.4091 57.6575 57.8561 58.2786 58.5261 58.8046 59.0289 59.2602 59.3669 59.5314 59.7791 59.8731 60.1404 60.3719 60.5585 60.7261 61.1238 61.4813 61.6196 61.9910 62.1463 62.3264 62.4942 62.5804 62.7481 62.9821 63.0840 63.3359 63.4802 63.6869 63.7285 63.7923 64.0447 64.1115 64.4478 64.5963 64.6128 64.8507 64.9831 65.4945 65.5669 65.7106 66.0432 66.3771 66.5545 66.7069 67.0469 67.1594 67.5403 67.6340 67.9423 68.2498 68.3032 68.6454 68.7290 68.8637 69.5305 69.7229 69.9554 70.6833 71.2527 71.5097 71.6935 71.8002 72.0272 72.0916 72.2495 72.2972 72.4813 72.6504 72.8050 73.0222 73.2622 73.6983 73.8455 73.9228 74.0620 74.3082 75.0551 75.2839 75.3593 75.4580 75.8177 75.8879 76.2744 76.5469 76.5708 76.7524 76.8429 77.0098 77.2015 77.3322 77.4659 77.5187 77.5785 77.7161 77.7825 77.9709 78.0210 78.4433 78.4727 78.6299 78.8168 78.8519 78.9296 78.9924 79.0469 79.1123 79.2171 79.6031 79.6743 79.7785 79.9412 80.3314 80.4420 80.5988 80.7298 80.8821 80.9113 80.9974 81.2062 81.2829 81.7458 81.8046 81.8535 81.8906 81.9878 82.1295 82.2947 82.4198 82.5671 82.6392 82.8212 82.9464 83.1553 83.2283 83.2975 83.4862 83.5727 83.8454 83.8891 84.1350 84.2046 84.3262 84.4946 84.6900 84.7822 84.8087 85.0417 85.0658 85.2137 85.3597 85.5627 85.6011 85.7501 85.8538 85.9384 86.1460 86.4110 86.6805 86.7393 86.9487 87.1906 87.7393 87.8326 88.0917 88.1989 88.3723 88.5013 88.6081 88.8773 88.9533 89.0144 89.2645 89.3204 89.3938 89.5087 89.6420 89.7737 89.9814 90.0682 90.1651 90.1788 90.3189 90.4880 90.8171 91.0460 91.2264 91.6530 91.7911 91.9679 92.5525 92.6335 92.6920 92.7798 92.8918 92.9580 93.0135 93.0588 93.0740 93.2698 93.4311 93.5647 93.6235 93.7827 94.1026 94.3147 94.5352 94.6894 94.8183 95.2580 95.4083 95.5502 95.9296 96.0904 96.2041 96.6007 96.8389 96.8652 96.9225 97.1181 97.1986 97.2685 97.2949 97.3949 97.4112 97.5374 97.6341 97.7424 97.9908 98.0445 98.3545 98.4960 98.6520 99.0645 99.1017 99.1826 99.4881 99.9157 99.9974 100.2136 100.3833 100.5735 100.6057 100.7082 100.8190 100.9485 101.2621 101.3140 101.7238 101.7476 101.7680 101.9476 102.2821 102.4811 102.6763 103.0560 103.1007 103.2576 103.4366 103.4853 103.8353 103.9253 104.3390 104.5838 104.6834 104.9666 105.2569 105.3442 105.6994 105.9391 105.9849 106.0570 106.1866 106.3687 106.3980 106.5913 106.7055 106.7821 106.8319 106.9668 107.1663 107.2187 107.4785 107.5260 107.5929 107.6738 107.9719 108.0930 108.2988 108.7490 108.7562 109.1154 109.2222 109.3286 109.5425 109.8944 109.9614 110.4112 111.4026 111.6333 111.8717 112.0453 112.0650 112.2783 112.5377 112.6366 112.6841 112.7047 112.7656 112.9173 112.9660 113.3842 113.9950 114.0948 114.1371 114.1978 114.2783 114.4618 114.6551 114.7621 115.2916 115.7883 116.2750 116.4418 116.5518 116.6022 116.9123 117.0733 117.1728 117.2513 117.3514 117.3542 117.5055 117.8647 117.9377 118.1187 118.2687 118.3440 118.4234 118.4464 118.5329 118.5658 118.9334 119.1035 119.1699 119.3918 119.6333 119.9354 120.2960 120.3666 120.5793 120.6634 120.8370 121.5035 121.6597 122.5814 122.7060 123.1593 124.2941 124.4062 124.7841 124.8615 125.0591 125.4281 125.5022 125.7634 125.8442 126.0590 126.2267 126.3089 126.4643 126.6163 126.6234 126.7888 126.8530 127.0077 128.6458 128.7660 129.8761 130.0595 130.2196 130.5652 130.8186 131.1925 131.3612 131.3815 131.6692 131.6852 131.8584 132.3462 132.3779 132.6992 132.8466 132.9689 133.2162 133.6760 134.5198 135.1078 136.4258 136.4946 136.6330 136.9306 137.3030 137.3679 137.4075 137.4713 138.0395 138.2669 138.3349 138.5023 138.5395 138.6672 138.7569 138.8744 138.9560 139.1783 139.3605 139.4804 139.5693 139.6476 139.7396 140.0053 140.9736 141.7931 142.2453 142.4225 142.4978 142.6559 142.9637 143.2666 143.7638 143.7823 144.1482 144.5065 144.7950 145.2696 145.6627 145.8034 146.1949 146.2589 146.5019 146.6069 146.8127 146.8640 147.0789 147.2001 147.2171 147.3475 147.4068 147.4528 147.6046 147.6547 147.8944 148.0008 148.0736 148.3049 148.3788 149.1891 149.4993 150.0434 150.9030 151.2522 151.4416 151.4635 151.9000 151.9990 152.3862 152.6826 152.8373 153.1126 153.1357 153.1723 153.2613 153.9295 154.3470 154.4321 154.8273 155.0023 155.2194 155.4948 155.6883 155.8364 155.9070 156.3681 156.6940 156.9255 157.0397 157.4344 158.8241 159.3689 160.1846 160.5210 160.7850 161.7536 162.0194 162.3184 162.7472 163.1542 163.4991 163.6593 165.8566 166.7675 167.1389 167.2951 167.3405 167.9592 168.9118 169.2327 170.3355 170.8487 171.4346 172.0013 172.2534 172.5093 175.1232 175.3078 177.1810 179.0170 179.3667 179.4500 181.1966 181.3036 181.9493 182.4766 183.2001 183.6317 183.9224 184.4128 185.0522 185.3720 185.5401 185.9486 186.4356 186.5446 186.6292 187.2099 187.2375 187.4547 188.5264 188.7272 188.7685 189.2481 189.2575 190.3732 190.4509 190.6414 190.7061 190.9534 191.1219 191.6315 191.8473 191.9939 194.0234 195.2103 195.7660 196.4762 197.3404 198.0844 198.1308 198.4593 198.9414 200.2301 201.4580 201.6751 202.2977 203.4260 204.4407 215.9171 216.4056 228.6758 229.7051 231.4008 231.7664 246.4296 246.8397 246.9249 247.2811 248.8396 258.4094 258.7752 259.4397 264.6236 442.1916 443.9109 520.9675 523.5416 559.4313 614.7252 617.5696 627.9276 629.5529 631.3179 631.6948 634.0809 634.8138 636.5591 636.8981 642.0836 642.1764 642.1774 642.4065 653.8506 654.2823 1199.4313 1200.1789 1201.4709 1202.1985 1207.4937 1207.8070</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">-0.044964 -0.423320 -0.447338 0.717360 0.765230 -0.324028 -0.355181 -0.336504 -0.334880 -0.339745 -0.335824 0.020194 0.039944 0.252547 0.236274 -0.122784 -0.154116 -0.144749 -0.138535 -0.197241 -0.167991 -0.168057 -0.185471 -0.113451 -0.113434 -0.118903 -0.115055 0.136875 0.134112 0.152614 0.153700 0.148912 0.152323 0.148871 0.148703 0.127177 0.120415 0.119131 0.115079 0.129000 0.129372 0.126139 0.127937 0.114053 0.125864 0.129472 0.110273</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">16.0450 16.4233 16.4473 14.2826 14.2348 8.3240 8.3552 8.3365 8.3349 8.3397 8.3358 5.9798 5.9601 5.7475 5.7637 6.1228 6.1541 6.1447 6.1385 6.1972 6.1680 6.1681 6.1855 6.1135 6.1134 6.1189 6.1151 0.8631 0.8659 0.8474 0.8463 0.8511 0.8477 0.8511 0.8513 0.8728 0.8796 0.8809 0.8849 0.8710 0.8706 0.8739 0.8721 0.8859 0.8741 0.8705 0.8897</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">-0.0450 -0.4233 -0.4473 0.7174 0.7652 -0.3240 -0.3552 -0.3365 -0.3349 -0.3397 -0.3358 0.0202 0.0399 0.2525 0.2363 -0.1228 -0.1541 -0.1447 -0.1385 -0.1972 -0.1680 -0.1681 -0.1855 -0.1135 -0.1134 -0.1189 -0.1151 0.1369 0.1341 0.1526 0.1537 0.1489 0.1523 0.1489 0.1487 0.1272 0.1204 0.1191 0.1151 0.1290 0.1294 0.1261 0.1279 0.1141 0.1259 0.1295 0.1103</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3523 2.0233 1.9892 5.5178 5.4958 2.1134 2.0986 2.1097 2.0503 2.1130 2.1035 3.7501 3.7659 3.7371 3.7243 3.9729 3.9800 3.9878 3.9123 4.0294 4.0602 3.9665 4.0118 3.8491 3.8273 3.8484 3.8438 1.0128 1.0131 0.9937 0.9892 1.0020 1.0041 1.0111 1.0029 0.9894 0.9925 0.9905 1.0019 0.9885 0.9916 0.9860 0.9909 0.9985 0.9858 0.9906 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3523 2.0233 1.9892 5.5178 5.4958 2.1134 2.0986 2.1097 2.0503 2.1130 2.1035 3.7501 3.7659 3.7371 3.7243 3.9729 3.9800 3.9878 3.9123 4.0294 4.0602 3.9665 4.0118 3.8491 3.8273 3.8484 3.8438 1.0128 1.0131 0.9937 0.9892 1.0020 1.0041 1.0111 1.0029 0.9894 0.9925 0.9905 1.0019 0.9885 0.9916 0.9860 0.9909 0.9985 0.9858 0.9906 1.0004</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">0.9753 1.0316 1.9154 1.8221 1.0885 1.2352 1.1397 1.1205 1.2101 1.2138 0.9065 0.8092 0.8608 0.8570 0.8681 0.8701 1.3672 1.3368 1.3613 1.3185 1.3985 1.3530 1.4243 1.3855 1.4556 0.9793 1.4617 0.9795 1.4761 0.9782 1.4415 0.9787 0.9857 0.9717 0.9556 0.9834 0.9768 0.9739 0.9793 0.9788 0.9735 0.9765 0.9753 0.9770 0.9775 0.9762 0.9767 0.9766</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">-0.023273760</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.759146334647</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-1.82623 0.96019 -0.86603 3.02633 -3.15312 -0.12679 6.71655 -4.91500 1.80155</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.00291</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.09100</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
