<?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="-0.011469"
                        y3="-3.179754"
                        z3="-0.676034"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.382105"
                        y3="-0.395044"
                        z3="-1.141766"/>
                  <atom elementType="S"
                        id="a3"
                        x3="7.277031"
                        y3="1.429445"
                        z3="0.851062"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.525435"
                        y3="0.936581"
                        z3="-0.071987"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.507003"
                        y3="0.974933"
                        z3="0.317012"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.399355"
                        y3="0.428139"
                        z3="0.968897"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.148396"
                        y3="-0.577267"
                        z3="0.569655"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.454942"
                        y3="1.787456"
                        z3="0.907361"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.72414"
                        y3="2.085097"
                        z3="-0.835855"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.278577"
                        y3="1.684137"
                        z3="1.050039"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.140575"
                        y3="1.250095"
                        z3="-1.222298"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.270358"
                        y3="-2.050303"
                        z3="-0.161033"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.485114"
                        y3="-2.321505"
                        z3="-0.294179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.373027"
                        y3="-0.395735"
                        z3="0.561832"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.920199"
                        y3="-1.122818"
                        z3="0.267165"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.462284"
                        y3="-2.591921"
                        z3="0.309265"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.741269"
                        y3="-1.816477"
                        z3="0.978024"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.143354"
                        y3="-0.669422"
                        z3="-0.270414"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.463396"
                        y3="-2.228623"
                        z3="-1.275612"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.521025"
                        y3="-1.768297"
                        z3="0.654499"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.94771"
                        y3="-1.199846"
                        z3="1.254134"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.188622"
                        y3="0.158647"
                        z3="0.101913"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.687606"
                        y3="-1.640539"
                        z3="-0.994304"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.495273"
                        y3="1.162666"
                        z3="1.650146"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.225273"
                        y3="2.651255"
                        z3="-2.040773"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.230219"
                        y3="3.101381"
                        z3="1.160931"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.118869"
                        y3="1.114058"
                        z3="-2.24512"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.566928"
                        y3="-3.664644"
                        z3="0.407826"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.990965"
                        y3="-1.899651"
                        z3="1.753119"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.22616"
                        y3="-0.234034"
                        z3="-0.643861"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.267286"
                        y3="-2.612787"
                        z3="-2.267795"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.451782"
                        y3="-2.190279"
                        z3="1.00787"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.147852"
                        y3="-0.802528"
                        z3="2.239679"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.086809"
                        y3="1.233015"
                        z3="0.030336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.454155"
                        y3="-1.591037"
                        z3="-1.755787"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.13424"
                        y3="0.558429"
                        z3="1.00486"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.082691"
                        y3="1.959572"
                        z3="2.09902"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.088301"
                        y3="0.532346"
                        z3="2.442312"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.100121"
                        y3="3.273069"
                        z3="-1.847274"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.431596"
                        y3="3.272409"
                        z3="-2.447757"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.487461"
                        y3="1.876973"
                        z3="-2.762091"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.043368"
                        y3="3.564871"
                        z3="0.191352"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.408021"
                        y3="3.33676"
                        z3="1.831913"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.159232"
                        y3="3.495018"
                        z3="1.576449"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.656748"
                        y3="1.457775"
                        z3="-3.167398"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.001891"
                        y3="1.716206"
                        z3="-2.030201"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.428059"
                        y3="0.074517"
                        z3="-2.369483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" 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:-.0115,-3.1798,-.676;-6.3821,-.395,-1.1418;7.277,1.4294,.8511;-5.5254,.9366,-.072;5.507,.9749,.317;-4.3994,.4281,.9689;5.1484,-.5773,.5697;-6.4549,1.7875,.9074;-4.7241,2.0851,-.8359;4.2786,1.6841,1.05;5.1406,1.2501,-1.2223;-1.2704,-2.0503,-.161;1.4851,-2.3215,-.2942;-3.373,-.3957,.5618;3.9202,-1.1228,.2672;-2.4623,-2.5919,.3093;1.7413,-1.8165,.978;-1.1434,-.6694,-.2704;2.4634,-2.2286,-1.2756;-3.521,-1.7683,.6545;2.9477,-1.1998,1.2541;-2.1886,.1586,.1019;3.6876,-1.6405,-.9943;-7.4953,1.1627,1.6501;-5.2253,2.6513,-2.0408;4.2302,3.1014,1.1609;6.1189,1.1141,-2.2451;-2.5669,-3.6646,.4078;.991,-1.8997,1.7531;-.2262,-.234,-.6439;2.2673,-2.6128,-2.2678;-4.4518,-2.1903,1.0079;3.1479,-.8025,2.2397;-2.0868,1.233,.0303;4.4542,-1.591,-1.7558;-8.1342,.5584,1.0049;-8.0827,1.9596,2.099;-7.0883,.5323,2.4423;-6.1001,3.2731,-1.8473;-4.4316,3.2724,-2.4478;-5.4875,1.877,-2.7621;4.0434,3.5649,.1914;3.408,3.3368,1.8319;5.1592,3.495,1.5764;5.6567,1.4578,-3.1674;7.0019,1.7162,-2.0302;6.4281,.0745,-2.3695;</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">3283.9542157677 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">6.586e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.485 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">0.241 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.733 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="-0.01146912"
                                 y3="-3.17975408"
                                 z3="-0.67603387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.38210486"
                                 y3="-0.39504411"
                                 z3="-1.14176641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="7.27703122"
                                 y3="1.42944472"
                                 z3="0.85106227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-5.52543455"
                                 y3="0.93658131"
                                 z3="-0.07198687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="5.50700267"
                                 y3="0.97493345"
                                 z3="0.31701206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.39935537"
                                 y3="0.42813872"
                                 z3="0.96889723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.14839602"
                                 y3="-0.57726666"
                                 z3="0.56965484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.45494212"
                                 y3="1.78745594"
                                 z3="0.90736097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.72414018"
                                 y3="2.08509723"
                                 z3="-0.83585478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.27857742"
                                 y3="1.68413652"
                                 z3="1.05003926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.14057474"
                                 y3="1.25009537"
                                 z3="-1.22229781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.27035759"
                                 y3="-2.05030296"
                                 z3="-0.16103283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.48511376"
                                 y3="-2.32150545"
                                 z3="-0.29417925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.37302651"
                                 y3="-0.39573492"
                                 z3="0.56183216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.92019932"
                                 y3="-1.12281782"
                                 z3="0.26716514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.46228425"
                                 y3="-2.59192145"
                                 z3="0.30926511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.74126915"
                                 y3="-1.81647748"
                                 z3="0.97802387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.14335434"
                                 y3="-0.66942222"
                                 z3="-0.27041411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.46339573"
                                 y3="-2.2286229"
                                 z3="-1.27561179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.52102526"
                                 y3="-1.76829693"
                                 z3="0.65449917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.94770965"
                                 y3="-1.19984565"
                                 z3="1.25413433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.18862191"
                                 y3="0.15864719"
                                 z3="0.10191333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.68760626"
                                 y3="-1.64053925"
                                 z3="-0.99430374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.49527339"
                                 y3="1.1626655"
                                 z3="1.65014559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.22527337"
                                 y3="2.6512547"
                                 z3="-2.04077284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.23021891"
                                 y3="3.10138051"
                                 z3="1.1609314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.11886928"
                                 y3="1.11405769"
                                 z3="-2.24511997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.56692768"
                                 y3="-3.66464378"
                                 z3="0.40782577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.99096491"
                                 y3="-1.89965093"
                                 z3="1.75311921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.22615952"
                                 y3="-0.23403424"
                                 z3="-0.64386104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.26728553"
                                 y3="-2.61278734"
                                 z3="-2.26779547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.45178165"
                                 y3="-2.19027926"
                                 z3="1.00787031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.14785245"
                                 y3="-0.80252765"
                                 z3="2.23967895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.08680907"
                                 y3="1.23301461"
                                 z3="0.03033565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.45415457"
                                 y3="-1.5910367"
                                 z3="-1.75578686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.13424028"
                                 y3="0.55842915"
                                 z3="1.00486038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.08269088"
                                 y3="1.95957164"
                                 z3="2.09902041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.08830101"
                                 y3="0.53234565"
                                 z3="2.44231173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.10012125"
                                 y3="3.27306901"
                                 z3="-1.84727421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.43159597"
                                 y3="3.27240868"
                                 z3="-2.44775738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.48746117"
                                 y3="1.8769731"
                                 z3="-2.76209132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.04336759"
                                 y3="3.56487063"
                                 z3="0.19135196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.40802121"
                                 y3="3.33675953"
                                 z3="1.83191295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.15923172"
                                 y3="3.49501761"
                                 z3="1.57644911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.65674798"
                                 y3="1.45777543"
                                 z3="-3.1673978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.0018906"
                                 y3="1.71620607"
                                 z3="-2.03020108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.42805891"
                                 y3="0.07451737"
                                 z3="-2.36948335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" 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:-.0115,-3.1798,-.676;-6.3821,-.395,-1.1418;7.277,1.4294,.8511;-5.5254,.9366,-.072;5.507,.9749,.317;-4.3994,.4281,.9689;5.1484,-.5773,.5697;-6.4549,1.7875,.9074;-4.7241,2.0851,-.8359;4.2786,1.6841,1.05;5.1406,1.2501,-1.2223;-1.2704,-2.0503,-.161;1.4851,-2.3215,-.2942;-3.373,-.3957,.5618;3.9202,-1.1228,.2672;-2.4623,-2.5919,.3093;1.7413,-1.8165,.978;-1.1434,-.6694,-.2704;2.4634,-2.2286,-1.2756;-3.521,-1.7683,.6545;2.9477,-1.1998,1.2541;-2.1886,.1586,.1019;3.6876,-1.6405,-.9943;-7.4953,1.1627,1.6501;-5.2253,2.6513,-2.0408;4.2302,3.1014,1.1609;6.1189,1.1141,-2.2451;-2.5669,-3.6646,.4078;.991,-1.8997,1.7531;-.2262,-.234,-.6439;2.2673,-2.6128,-2.2678;-4.4518,-2.1903,1.0079;3.1479,-.8025,2.2397;-2.0868,1.233,.0303;4.4542,-1.591,-1.7558;-8.1342,.5584,1.0049;-8.0827,1.9596,2.099;-7.0883,.5323,2.4423;-6.1001,3.2731,-1.8473;-4.4316,3.2724,-2.4478;-5.4875,1.877,-2.7621;4.0434,3.5649,.1914;3.408,3.3368,1.8319;5.1592,3.495,1.5764;5.6567,1.4578,-3.1674;7.0019,1.7162,-2.0302;6.4281,.0745,-2.3695;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.011469"
                        y3="-3.179754"
                        z3="-0.676034"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.382105"
                        y3="-0.395044"
                        z3="-1.141766"/>
                  <atom elementType="S"
                        id="a3"
                        x3="7.277031"
                        y3="1.429445"
                        z3="0.851062"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.525435"
                        y3="0.936581"
                        z3="-0.071987"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.507003"
                        y3="0.974933"
                        z3="0.317012"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.399355"
                        y3="0.428139"
                        z3="0.968897"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.148396"
                        y3="-0.577267"
                        z3="0.569655"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.454942"
                        y3="1.787456"
                        z3="0.907361"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.72414"
                        y3="2.085097"
                        z3="-0.835855"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.278577"
                        y3="1.684137"
                        z3="1.050039"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.140575"
                        y3="1.250095"
                        z3="-1.222298"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.270358"
                        y3="-2.050303"
                        z3="-0.161033"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.485114"
                        y3="-2.321505"
                        z3="-0.294179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.373027"
                        y3="-0.395735"
                        z3="0.561832"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.920199"
                        y3="-1.122818"
                        z3="0.267165"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.462284"
                        y3="-2.591921"
                        z3="0.309265"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.741269"
                        y3="-1.816477"
                        z3="0.978024"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.143354"
                        y3="-0.669422"
                        z3="-0.270414"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.463396"
                        y3="-2.228623"
                        z3="-1.275612"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.521025"
                        y3="-1.768297"
                        z3="0.654499"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.94771"
                        y3="-1.199846"
                        z3="1.254134"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.188622"
                        y3="0.158647"
                        z3="0.101913"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.687606"
                        y3="-1.640539"
                        z3="-0.994304"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.495273"
                        y3="1.162666"
                        z3="1.650146"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.225273"
                        y3="2.651255"
                        z3="-2.040773"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.230219"
                        y3="3.101381"
                        z3="1.160931"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.118869"
                        y3="1.114058"
                        z3="-2.24512"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.566928"
                        y3="-3.664644"
                        z3="0.407826"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.990965"
                        y3="-1.899651"
                        z3="1.753119"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.22616"
                        y3="-0.234034"
                        z3="-0.643861"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.267286"
                        y3="-2.612787"
                        z3="-2.267795"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.451782"
                        y3="-2.190279"
                        z3="1.00787"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.147852"
                        y3="-0.802528"
                        z3="2.239679"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.086809"
                        y3="1.233015"
                        z3="0.030336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.454155"
                        y3="-1.591037"
                        z3="-1.755787"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.13424"
                        y3="0.558429"
                        z3="1.00486"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.082691"
                        y3="1.959572"
                        z3="2.09902"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.088301"
                        y3="0.532346"
                        z3="2.442312"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.100121"
                        y3="3.273069"
                        z3="-1.847274"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.431596"
                        y3="3.272409"
                        z3="-2.447757"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.487461"
                        y3="1.876973"
                        z3="-2.762091"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.043368"
                        y3="3.564871"
                        z3="0.191352"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.408021"
                        y3="3.33676"
                        z3="1.831913"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.159232"
                        y3="3.495018"
                        z3="1.576449"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.656748"
                        y3="1.457775"
                        z3="-3.167398"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.001891"
                        y3="1.716206"
                        z3="-2.030201"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.428059"
                        y3="0.074517"
                        z3="-2.369483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" 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:-.0115,-3.1798,-.676;-6.3821,-.395,-1.1418;7.277,1.4294,.8511;-5.5254,.9366,-.072;5.507,.9749,.317;-4.3994,.4281,.9689;5.1484,-.5773,.5697;-6.4549,1.7875,.9074;-4.7241,2.0851,-.8359;4.2786,1.6841,1.05;5.1406,1.2501,-1.2223;-1.2704,-2.0503,-.161;1.4851,-2.3215,-.2942;-3.373,-.3957,.5618;3.9202,-1.1228,.2672;-2.4623,-2.5919,.3093;1.7413,-1.8165,.978;-1.1434,-.6694,-.2704;2.4634,-2.2286,-1.2756;-3.521,-1.7683,.6545;2.9477,-1.1998,1.2541;-2.1886,.1586,.1019;3.6876,-1.6405,-.9943;-7.4953,1.1627,1.6501;-5.2253,2.6513,-2.0408;4.2302,3.1014,1.1609;6.1189,1.1141,-2.2451;-2.5669,-3.6646,.4078;.991,-1.8997,1.7531;-.2262,-.234,-.6439;2.2673,-2.6128,-2.2678;-4.4518,-2.1903,1.0079;3.1479,-.8025,2.2397;-2.0868,1.233,.0303;4.4542,-1.591,-1.7558;-8.1342,.5584,1.0049;-8.0827,1.9596,2.099;-7.0883,.5323,2.4423;-6.1001,3.2731,-1.8473;-4.4316,3.2724,-2.4478;-5.4875,1.877,-2.7621;4.0434,3.5649,.1914;3.408,3.3368,1.8319;5.1592,3.495,1.5764;5.6567,1.4578,-3.1674;7.0019,1.7162,-2.0302;6.4281,.0745,-2.3695;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2950.70934874</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3283.95421577</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6234.66356450</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10598.01635777</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4363.35279327</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.34190130</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.63255256</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00274475</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999981335448</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999981335448</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999962670897</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.762699848207</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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66.7311 66.9101 66.9866 67.0904 67.1928 67.7785 67.9549 68.2803 68.7463 68.8882 68.9269 69.2211 69.5264 69.5757 69.9066 70.4235 70.5323 71.2348 71.5315 71.6175 71.7232 71.7880 71.8763 72.0249 72.1297 72.2352 72.4758 72.6701 72.8876 73.1616 73.5620 73.8016 74.1417 74.3465 75.0329 75.0868 75.1476 75.4216 75.6523 75.8582 76.1518 76.3216 76.4021 76.6145 76.6239 76.8142 77.0033 77.0541 77.2779 77.3193 77.4060 77.4875 77.6045 77.7888 77.8919 78.1494 78.2486 78.4589 78.5472 78.5799 78.6608 78.7757 78.8175 78.9742 79.1169 79.5183 79.6801 79.7661 80.0363 80.1759 80.2880 80.5554 80.6873 80.8020 80.9350 81.0820 81.1230 81.3139 81.5765 81.6221 81.7066 81.7157 81.8117 82.1078 82.1492 82.4824 82.5754 82.6140 82.7396 82.7951 82.8887 82.9182 83.1439 83.3026 83.4587 83.5096 83.6891 83.8270 83.8576 84.0482 84.1829 84.2425 84.4438 84.4951 84.8780 84.9410 85.0310 85.1845 85.3246 85.4121 85.5074 85.6801 85.8773 85.9201 86.1499 86.3875 86.4898 86.7498 87.1953 87.4372 87.6330 87.9480 88.0423 88.1429 88.4153 88.4534 88.6801 88.8026 89.0069 89.0524 89.1684 89.2081 89.3069 89.5174 89.6446 89.8388 89.9271 90.0043 90.3183 90.3802 90.5731 90.7067 91.0423 91.1560 91.6235 91.8007 92.1163 92.2835 92.3864 92.4209 92.4776 92.5697 92.6587 92.6941 92.7715 93.0003 93.0107 93.2093 93.2854 93.6532 93.7179 93.9138 94.2726 94.4825 94.7936 94.9955 95.1789 95.4021 95.5142 95.8550 95.9994 96.3154 96.3506 96.4145 96.6363 96.6721 96.7820 96.8673 97.0637 97.1119 97.2044 97.2747 97.5793 97.6234 97.8108 97.9635 98.2644 98.4462 98.5509 98.7910 98.9004 99.1475 99.2879 99.3540 99.7222 99.9944 100.1200 100.2649 100.3524 100.4482 100.5668 100.7615 100.9327 101.0037 101.1891 101.3270 101.4511 101.6723 101.7335 101.8030 101.9941 102.2879 102.8616 102.9107 103.2486 103.2776 103.3698 103.5446 103.9273 104.2853 104.4292 104.5760 104.6146 104.9613 105.2887 105.5383 105.7079 105.7205 105.7351 105.8781 105.9386 106.0457 106.2189 106.4728 106.6851 106.7657 106.8585 106.9418 107.0353 107.1438 107.2250 107.3071 107.4300 107.5991 108.0252 108.1464 108.2734 108.5078 108.6111 108.9407 109.0389 109.1927 109.3095 109.9176 110.1937 111.1748 111.2561 111.4714 111.5612 111.8412 112.1361 112.1883 112.2226 112.2693 112.4442 112.4605 112.5487 112.8178 113.0723 113.6018 113.6121 113.7319 113.8531 113.9034 114.2856 114.4761 114.8181 115.0984 115.5708 116.0597 116.2063 116.3442 116.4702 116.7034 116.7322 116.7556 117.0210 117.2327 117.3107 117.4770 117.5199 117.9273 117.9619 118.0392 118.0802 118.1424 118.1865 118.3360 118.4735 118.5954 119.0133 119.1676 119.4152 119.4833 119.6876 120.0623 120.1787 120.4230 120.6211 120.7954 121.3627 121.4355 122.2868 122.7066 123.0186 123.9703 124.0415 124.5002 124.5456 124.7437 125.0106 125.1525 125.2722 125.6509 125.7405 126.0526 126.1513 126.1803 126.4855 126.5132 126.6450 126.7821 126.8119 128.1428 128.6017 129.7888 129.8370 130.1114 130.7678 130.8183 130.8735 131.1617 131.2283 131.5809 131.6375 131.8131 132.1802 132.5533 132.5980 132.7751 132.8387 133.0834 133.7014 134.3348 134.5155 136.0727 136.1212 136.2070 136.3193 136.7433 137.0312 137.0750 137.1021 138.1216 138.2304 138.2929 138.3975 138.4195 138.4633 138.6591 138.7165 138.7504 138.8151 139.0176 139.0993 139.2165 139.3266 139.4287 139.5150 141.1533 141.5463 141.8751 142.0864 142.5284 142.6058 142.8681 142.9841 143.6460 143.8520 144.3249 144.4111 144.8985 145.1863 145.2180 145.4345 145.7869 145.8642 146.3644 146.4648 146.4761 146.6246 146.7757 146.9286 146.9963 147.0440 147.1292 147.2899 147.3607 147.4770 147.6394 147.7190 148.0392 148.1257 148.3047 148.8229 149.9212 150.1779 151.0055 151.0942 151.3094 151.6805 151.7540 152.0363 152.1442 152.5303 152.6230 152.7007 152.7682 152.8057 152.9470 153.0825 154.2613 154.2712 154.7162 154.9940 155.0609 155.1923 155.4946 155.8446 155.8789 156.4279 156.6710 156.8376 157.0423 157.2404 159.2780 159.6144 159.9753 160.7495 160.9995 162.0461 162.3013 162.8996 163.0758 163.4210 163.6972 163.9368 166.7683 166.9171 167.4582 167.4634 167.8143 167.8978 168.4619 169.4916 170.6793 170.8745 171.3562 171.5837 171.7916 172.0740 174.8821 175.0861 178.1100 179.1511 179.5287 180.1175 180.7541 181.3317 182.3937 182.4847 183.2640 183.7461 184.0647 184.1483 184.2678 185.0419 185.3638 186.1869 186.3023 186.7841 186.9874 187.1434 187.2700 187.4350 188.4357 188.7850 188.9204 189.3179 189.3386 190.3948 190.5250 190.5757 190.8917 191.0622 191.2723 191.3922 191.7469 193.9319 194.8589 195.4058 195.5365 196.3264 197.2144 197.6974 198.0623 198.5776 199.0179 199.4047 200.2097 201.2764 202.5274 203.3107 204.5374 216.0597 216.9402 229.6800 229.9828 230.3950 231.1986 246.6673 246.7497 247.0551 247.3811 248.5351 258.6456 258.7868 259.3676 264.6550 441.8740 442.2384 521.1730 525.1018 560.0970 614.8617 617.4864 627.9263 629.6684 631.2317 631.6007 634.2019 634.8575 636.6621 636.9500 642.2891 642.4524 642.4567 642.6283 653.7361 654.1266 1200.1383 1200.3999 1200.7525 1201.5764 1207.1059 1207.5080</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">-0.011497 -0.393114 -0.361858 0.722778 0.678420 -0.337581 -0.320317 -0.311884 -0.320618 -0.304114 -0.321421 0.020810 0.006118 0.219328 0.242850 -0.121201 -0.124972 -0.128064 -0.132911 -0.134361 -0.135288 -0.151379 -0.135102 -0.122559 -0.122581 -0.125158 -0.122437 0.114052 0.135684 0.132281 0.118657 0.119137 0.124241 0.128061 0.114606 0.109137 0.116683 0.114198 0.114437 0.112724 0.114033 0.113481 0.114186 0.109668 0.119683 0.119465 0.103701</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">16.0115 16.3931 16.3619 14.2772 14.3216 8.3376 8.3203 8.3119 8.3206 8.3041 8.3214 5.9792 5.9939 5.7807 5.7572 6.1212 6.1250 6.1281 6.1329 6.1344 6.1353 6.1514 6.1351 6.1226 6.1226 6.1252 6.1224 0.8859 0.8643 0.8677 0.8813 0.8809 0.8758 0.8719 0.8854 0.8909 0.8833 0.8858 0.8856 0.8873 0.8860 0.8865 0.8858 0.8903 0.8803 0.8805 0.8963</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">-0.0115 -0.3931 -0.3619 0.7228 0.6784 -0.3376 -0.3203 -0.3119 -0.3206 -0.3041 -0.3214 0.0208 0.0061 0.2193 0.2428 -0.1212 -0.1250 -0.1281 -0.1329 -0.1344 -0.1353 -0.1514 -0.1351 -0.1226 -0.1226 -0.1252 -0.1224 0.1141 0.1357 0.1323 0.1187 0.1191 0.1242 0.1281 0.1146 0.1091 0.1167 0.1142 0.1144 0.1127 0.1140 0.1135 0.1142 0.1097 0.1197 0.1195 0.1037</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3885 2.0478 2.0926 5.5268 5.5411 2.1229 2.1484 2.1185 2.1259 2.1152 2.0608 3.8699 3.8527 3.8366 3.8305 3.9873 3.9394 3.9297 4.0294 4.0627 4.0157 4.0589 4.0585 3.8672 3.8728 3.8736 3.8647 1.0177 0.9963 0.9961 1.0210 1.0137 1.0110 1.0139 1.0035 1.0054 0.9911 0.9874 0.9877 0.9911 1.0034 0.9893 0.9908 1.0029 0.9890 1.0101 0.9863</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3885 2.0478 2.0926 5.5268 5.5411 2.1229 2.1484 2.1185 2.1259 2.1152 2.0608 3.8699 3.8527 3.8366 3.8305 3.9873 3.9394 3.9297 4.0294 4.0627 4.0157 4.0589 4.0585 3.8672 3.8728 3.8736 3.8647 1.0177 0.9963 0.9961 1.0210 1.0137 1.0110 1.0139 1.0035 1.0054 0.9911 0.9874 0.9877 0.9911 1.0034 0.9893 0.9908 1.0029 0.9890 1.0101 0.9863</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">-0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="48">1.0566 1.0028 1.8817 1.9774 1.1271 1.2005 1.1879 1.1440 1.1728 1.1271 0.8122 0.8449 0.8957 0.8948 0.9008 0.8877 1.3807 1.3401 1.3391 1.4085 1.4305 1.4380 1.4143 1.4327 1.4614 0.9654 1.4444 0.9726 1.4460 0.9717 1.4563 0.9619 0.9745 0.9748 0.9641 0.9675 0.9723 0.9802 0.9792 0.9792 0.9807 0.9729 0.9807 0.9800 0.9709 0.9792 0.9739 0.9779</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">-0.023251924</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.732600661355</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-5.90617 5.06537 -0.84080 11.16891 -9.88775 1.28116 -4.24812 3.80458 -0.44354</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.59532</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.05498</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
