<?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">4.2.1</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 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">S O O O O O O O N N N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="45">1 2 2 2 2 2 2 2 3 3 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.532787"
                        y3="0.826839"
                        z3="-1.106116"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.53734"
                        y3="-0.523384"
                        z3="-0.789617"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.980277"
                        y3="0.558593"
                        z3="-2.453986"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.062576"
                        y3="1.960166"
                        z3="-0.374111"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.219582"
                        y3="2.545021"
                        z3="-0.200733"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.323132"
                        y3="-0.958711"
                        z3="-1.929984"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.847446"
                        y3="0.88897"
                        z3="3.022656"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.013681"
                        y3="1.014038"
                        z3="1.753116"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.137623"
                        y3="1.242543"
                        z3="-0.355629"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.31209"
                        y3="0.396523"
                        z3="-1.123414"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.884261"
                        y3="1.095388"
                        z3="-1.135763"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.280024"
                        y3="-0.560169"
                        z3="-1.326148"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.780175"
                        y3="-0.640341"
                        z3="-0.137822"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.34023"
                        y3="-0.014704"
                        z3="-0.850258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.672653"
                        y3="-0.61617"
                        z3="1.255394"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.814686"
                        y3="1.53301"
                        z3="-0.515021"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.00484"
                        y3="0.09502"
                        z3="-1.443986"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.700837"
                        y3="-1.888408"
                        z3="-1.226504"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.226499"
                        y3="-1.771715"
                        z3="-0.801083"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.10987"
                        y3="-2.315461"
                        z3="-0.896411"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.123723"
                        y3="2.100539"
                        z3="0.26224"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.029013"
                        y3="-1.753503"
                        z3="1.967091"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.558644"
                        y3="-2.90527"
                        z3="-0.074233"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.463124"
                        y3="-2.894115"
                        z3="1.305951"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.085374"
                        y3="0.530087"
                        z3="2.011375"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.428621"
                        y3="-2.288012"
                        z3="0.590683"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.340752"
                        y3="1.907311"
                        z3="3.891926"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.553031"
                        y3="1.919886"
                        z3="-0.630975"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.509156"
                        y3="-1.943467"
                        z3="-2.300226"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.968263"
                        y3="-2.517421"
                        z3="-0.714306"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.326479"
                        y3="-1.779447"
                        z3="-1.876529"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.219461"
                        y3="-3.33268"
                        z3="-1.280137"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.822161"
                        y3="-1.701176"
                        z3="-1.453128"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.646787"
                        y3="3.040007"
                        z3="0.5257"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.51755"
                        y3="1.642927"
                        z3="1.167217"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.937843"
                        y3="2.30557"
                        z3="-0.428891"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.951486"
                        y3="-1.761045"
                        z3="3.045906"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.898989"
                        y3="-3.790109"
                        z3="-0.593979"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.727965"
                        y3="-3.773345"
                        z3="1.877268"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.721854"
                        y3="-2.894593"
                        z3="1.160561"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.426121"
                        y3="-2.686159"
                        z3="0.778148"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.402718"
                        y3="-1.276863"
                        z3="0.997909"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.153425"
                        y3="2.83458"
                        z3="3.351015"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.425593"
                        y3="1.582596"
                        z3="4.386962"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.114439"
                        y3="2.073476"
                        z3="4.635632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <formula concise="C15H18N4O7S">
                  <atomArray count="15 18 4 7 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.2480999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8,17H,4,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,21,27,20,24,23,22,19,18,15,13,25,17,14,16,12,11,9,10,8,6,5,3,4,7,2,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:45nSOO1O1O1O1OO1NNNN2C3C3C3C3C3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s10;s1;s2s9s12;s13;s5s9s10;s6s10s11;s2;s13;s18;s9;s15;s19;s22s23;s7s8s15;s20;s7;s11;s18;s18;s19;s20;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:-2.5328,.8268,-1.1061;4.5373,-.5234,-.7896;-2.9803,.5586,-2.454;-3.0626,1.9602,-.3741;1.2196,2.545,-.2007;-.3231,-.9587,-1.93;-2.8474,.889,3.0227;-1.0137,1.014,1.7531;3.1376,1.2425,-.3556;1.3121,.3965,-1.1234;-.8843,1.0954,-1.1358;2.28,-.5602,-1.3261;-2.7802,-.6403,-.1378;3.3402,-.0147,-.8503;-2.6727,-.6162,1.2554;1.8147,1.533,-.515;-.0048,.095,-1.444;4.7008,-1.8884,-1.2265;-3.2265,-1.7717,-.8011;6.1099,-2.3155,-.8964;4.1237,2.1005,.2622;-3.029,-1.7535,1.9671;-3.5586,-2.9053,-.0742;-3.4631,-2.8941,1.306;-2.0854,.5301,2.0114;6.4286,-2.288,.5907;-2.3408,1.9073,3.8919;-.553,1.9199,-.631;4.5092,-1.9435,-2.3002;3.9683,-2.5174,-.7143;-3.3265,-1.7794,-1.8765;6.2195,-3.3327,-1.2801;6.8222,-1.7012,-1.4531;3.6468,3.04,.5257;4.5175,1.6429,1.1672;4.9378,2.3056,-.4289;-2.9515,-1.761,3.0459;-3.899,-3.7901,-.594;-3.728,-3.7733,1.8773;5.7219,-2.8946,1.1606;7.4261,-2.6862,.7781;6.4027,-1.2769,.9979;-2.1534,2.8346,3.351;-1.4256,1.5826,4.387;-3.1144,2.0735,4.6356;</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">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1523</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">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2852.4446093469 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">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">LIBINT</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">6.107e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.385 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">0.238 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.626 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="-2.53278721"
                                 y3="0.82683911"
                                 z3="-1.10611589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.5373405"
                                 y3="-0.52338352"
                                 z3="-0.78961655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.98027744"
                                 y3="0.55859348"
                                 z3="-2.4539861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.06257569"
                                 y3="1.96016576"
                                 z3="-0.37411114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.21958232"
                                 y3="2.54502093"
                                 z3="-0.2007326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.32313196"
                                 y3="-0.95871063"
                                 z3="-1.92998427">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.84744555"
                                 y3="0.88896968"
                                 z3="3.02265599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.01368056"
                                 y3="1.01403831"
                                 z3="1.75311621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.13762294"
                                 y3="1.24254339"
                                 z3="-0.35562865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.31209048"
                                 y3="0.39652327"
                                 z3="-1.1234143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.88426105"
                                 y3="1.09538781"
                                 z3="-1.13576348">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.28002402"
                                 y3="-0.56016903"
                                 z3="-1.32614835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.7801748"
                                 y3="-0.6403408"
                                 z3="-0.13782198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.34023004"
                                 y3="-0.0147042"
                                 z3="-0.85025764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.67265257"
                                 y3="-0.61617023"
                                 z3="1.25539384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.81468569"
                                 y3="1.53300982"
                                 z3="-0.51502103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.00483976"
                                 y3="0.09501967"
                                 z3="-1.44398621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.7008369"
                                 y3="-1.88840769"
                                 z3="-1.22650397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.22649913"
                                 y3="-1.77171548"
                                 z3="-0.80108272">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.10987048"
                                 y3="-2.31546075"
                                 z3="-0.89641136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.12372315"
                                 y3="2.10053893"
                                 z3="0.26224048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.02901321"
                                 y3="-1.75350285"
                                 z3="1.9670912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.55864389"
                                 y3="-2.90526973"
                                 z3="-0.07423339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.46312361"
                                 y3="-2.89411541"
                                 z3="1.30595136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.08537375"
                                 y3="0.53008727"
                                 z3="2.01137486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.42862082"
                                 y3="-2.28801211"
                                 z3="0.59068327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.34075235"
                                 y3="1.90731093"
                                 z3="3.89192591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.55303136"
                                 y3="1.91988567"
                                 z3="-0.63097487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.50915562"
                                 y3="-1.94346702"
                                 z3="-2.3002263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.96826333"
                                 y3="-2.51742117"
                                 z3="-0.71430593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.32647886"
                                 y3="-1.77944698"
                                 z3="-1.87652913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.21946139"
                                 y3="-3.33268038"
                                 z3="-1.28013738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.82216129"
                                 y3="-1.70117609"
                                 z3="-1.45312803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.64678727"
                                 y3="3.0400066"
                                 z3="0.52570042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.51755003"
                                 y3="1.6429266"
                                 z3="1.16721712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.9378434"
                                 y3="2.30556968"
                                 z3="-0.42889145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.95148567"
                                 y3="-1.76104539"
                                 z3="3.04590593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.89898917"
                                 y3="-3.79010909"
                                 z3="-0.59397936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.72796548"
                                 y3="-3.7733454"
                                 z3="1.87726788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.72185351"
                                 y3="-2.8945933"
                                 z3="1.16056132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.42612087"
                                 y3="-2.68615859"
                                 z3="0.77814822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.4027182"
                                 y3="-1.2768625"
                                 z3="0.99790869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.15342458"
                                 y3="2.83458008"
                                 z3="3.3510148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.42559319"
                                 y3="1.58259551"
                                 z3="4.38696189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.11443886"
                                 y3="2.0734758"
                                 z3="4.63563193">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H18N4O7S">
                           <atomArray count="15 18 4 7 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.2480999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8,17H,4,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,21,27,20,24,23,22,19,18,15,13,25,17,14,16,12,11,9,10,8,6,5,3,4,7,2,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:45nSOO1O1O1O1OO1NNNN2C3C3C3C3C3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s10;s1;s2s9s12;s13;s5s9s10;s6s10s11;s2;s13;s18;s9;s15;s19;s22s23;s7s8s15;s20;s7;s11;s18;s18;s19;s20;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:-2.5328,.8268,-1.1061;4.5373,-.5234,-.7896;-2.9803,.5586,-2.454;-3.0626,1.9602,-.3741;1.2196,2.545,-.2007;-.3231,-.9587,-1.93;-2.8474,.889,3.0227;-1.0137,1.014,1.7531;3.1376,1.2425,-.3556;1.3121,.3965,-1.1234;-.8843,1.0954,-1.1358;2.28,-.5602,-1.3261;-2.7802,-.6403,-.1378;3.3402,-.0147,-.8503;-2.6727,-.6162,1.2554;1.8147,1.533,-.515;-.0048,.095,-1.444;4.7008,-1.8884,-1.2265;-3.2265,-1.7717,-.8011;6.1099,-2.3155,-.8964;4.1237,2.1005,.2622;-3.029,-1.7535,1.9671;-3.5586,-2.9053,-.0742;-3.4631,-2.8941,1.306;-2.0854,.5301,2.0114;6.4286,-2.288,.5907;-2.3408,1.9073,3.8919;-.553,1.9199,-.631;4.5092,-1.9435,-2.3002;3.9683,-2.5174,-.7143;-3.3265,-1.7794,-1.8765;6.2195,-3.3327,-1.2801;6.8222,-1.7012,-1.4531;3.6468,3.04,.5257;4.5176,1.6429,1.1672;4.9378,2.3056,-.4289;-2.9515,-1.761,3.0459;-3.899,-3.7901,-.594;-3.728,-3.7733,1.8773;5.7219,-2.8946,1.1606;7.4261,-2.6862,.7781;6.4027,-1.2769,.9979;-2.1534,2.8346,3.351;-1.4256,1.5826,4.387;-3.1144,2.0735,4.6356;</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="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</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 8</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="-2.532787"
                        y3="0.826839"
                        z3="-1.106116"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.53734"
                        y3="-0.523384"
                        z3="-0.789617"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.980277"
                        y3="0.558593"
                        z3="-2.453986"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.062576"
                        y3="1.960166"
                        z3="-0.374111"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.219582"
                        y3="2.545021"
                        z3="-0.200733"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.323132"
                        y3="-0.958711"
                        z3="-1.929984"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.847446"
                        y3="0.88897"
                        z3="3.022656"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.013681"
                        y3="1.014038"
                        z3="1.753116"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.137623"
                        y3="1.242543"
                        z3="-0.355629"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.31209"
                        y3="0.396523"
                        z3="-1.123414"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.884261"
                        y3="1.095388"
                        z3="-1.135763"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.280024"
                        y3="-0.560169"
                        z3="-1.326148"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.780175"
                        y3="-0.640341"
                        z3="-0.137822"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.34023"
                        y3="-0.014704"
                        z3="-0.850258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.672653"
                        y3="-0.61617"
                        z3="1.255394"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.814686"
                        y3="1.53301"
                        z3="-0.515021"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.00484"
                        y3="0.09502"
                        z3="-1.443986"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.700837"
                        y3="-1.888408"
                        z3="-1.226504"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.226499"
                        y3="-1.771715"
                        z3="-0.801083"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.10987"
                        y3="-2.315461"
                        z3="-0.896411"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.123723"
                        y3="2.100539"
                        z3="0.26224"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.029013"
                        y3="-1.753503"
                        z3="1.967091"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.558644"
                        y3="-2.90527"
                        z3="-0.074233"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.463124"
                        y3="-2.894115"
                        z3="1.305951"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.085374"
                        y3="0.530087"
                        z3="2.011375"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.428621"
                        y3="-2.288012"
                        z3="0.590683"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.340752"
                        y3="1.907311"
                        z3="3.891926"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.553031"
                        y3="1.919886"
                        z3="-0.630975"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.509156"
                        y3="-1.943467"
                        z3="-2.300226"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.968263"
                        y3="-2.517421"
                        z3="-0.714306"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.326479"
                        y3="-1.779447"
                        z3="-1.876529"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.219461"
                        y3="-3.33268"
                        z3="-1.280137"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.822161"
                        y3="-1.701176"
                        z3="-1.453128"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.646787"
                        y3="3.040007"
                        z3="0.5257"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.51755"
                        y3="1.642927"
                        z3="1.167217"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.937843"
                        y3="2.30557"
                        z3="-0.428891"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.951486"
                        y3="-1.761045"
                        z3="3.045906"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.898989"
                        y3="-3.790109"
                        z3="-0.593979"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.727965"
                        y3="-3.773345"
                        z3="1.877268"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.721854"
                        y3="-2.894593"
                        z3="1.160561"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.426121"
                        y3="-2.686159"
                        z3="0.778148"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.402718"
                        y3="-1.276863"
                        z3="0.997909"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.153425"
                        y3="2.83458"
                        z3="3.351015"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.425593"
                        y3="1.582596"
                        z3="4.386962"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.114439"
                        y3="2.073476"
                        z3="4.635632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <formula concise="C15H18N4O7S">
                  <atomArray count="15 18 4 7 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.2480999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8,17H,4,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,21,27,20,24,23,22,19,18,15,13,25,17,14,16,12,11,9,10,8,6,5,3,4,7,2,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:45nSOO1O1O1O1OO1NNNN2C3C3C3C3C3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s10;s1;s2s9s12;s13;s5s9s10;s6s10s11;s2;s13;s18;s9;s15;s19;s22s23;s7s8s15;s20;s7;s11;s18;s18;s19;s20;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:-2.5328,.8268,-1.1061;4.5373,-.5234,-.7896;-2.9803,.5586,-2.454;-3.0626,1.9602,-.3741;1.2196,2.545,-.2007;-.3231,-.9587,-1.93;-2.8474,.889,3.0227;-1.0137,1.014,1.7531;3.1376,1.2425,-.3556;1.3121,.3965,-1.1234;-.8843,1.0954,-1.1358;2.28,-.5602,-1.3261;-2.7802,-.6403,-.1378;3.3402,-.0147,-.8503;-2.6727,-.6162,1.2554;1.8147,1.533,-.515;-.0048,.095,-1.444;4.7008,-1.8884,-1.2265;-3.2265,-1.7717,-.8011;6.1099,-2.3155,-.8964;4.1237,2.1005,.2622;-3.029,-1.7535,1.9671;-3.5586,-2.9053,-.0742;-3.4631,-2.8941,1.306;-2.0854,.5301,2.0114;6.4286,-2.288,.5907;-2.3408,1.9073,3.8919;-.553,1.9199,-.631;4.5092,-1.9435,-2.3002;3.9683,-2.5174,-.7143;-3.3265,-1.7794,-1.8765;6.2195,-3.3327,-1.2801;6.8222,-1.7012,-1.4531;3.6468,3.04,.5257;4.5175,1.6429,1.1672;4.9378,2.3056,-.4289;-2.9515,-1.761,3.0459;-3.899,-3.7901,-.594;-3.728,-3.7733,1.8773;5.7219,-2.8946,1.1606;7.4261,-2.6862,.7781;6.4027,-1.2769,.9979;-2.1534,2.8346,3.351;-1.4256,1.5826,4.387;-3.1144,2.0735,4.6356;</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">1.0000</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">GEPOL SES</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 O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 1.6280 1.8900 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! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1915</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2576.4864</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1327.0707</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! (  0.3s)</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">-1726.40141514</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2852.44460935</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4578.84602448</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8038.47905051</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3459.63302603</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04722028</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3446.59575032</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1720.19433519</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00360836</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">103.999948786450</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">103.999948786450</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">207.999897572901</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-141.510475115842</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.2333 102.5091 102.6308 102.7885 102.8917 102.9557 103.0971 103.2335 103.5733 103.9166 104.0034 104.0962 104.3390 104.5608 104.6632 105.1380 105.4117 105.4727 105.6406 105.7584 106.0645 106.2660 106.3405 106.3773 106.4713 106.7941 107.0421 107.1805 107.2251 107.2734 107.5498 107.6188 107.8998 108.1489 108.5371 108.7608 108.8948 109.0110 109.1633 109.4134 109.5824 110.0416 110.1246 110.3597 110.6545 110.8496 111.0148 111.3636 111.4732 111.7712 111.8749 112.1341 112.3265 112.5458 112.6391 112.6557 112.8434 113.1089 113.2032 113.4075 113.6852 113.8646 114.0983 114.1125 114.1694 114.3232 114.4359 114.5601 114.7278 115.0631 115.3788 115.4507 115.6731 116.0643 116.2100 116.2895 116.7484 116.8095 116.9713 117.2594 117.3863 117.6856 117.7690 117.9355 118.1711 118.2196 118.5141 118.5817 118.8104 119.0543 119.1404 119.2769 119.3614 119.5606 119.7406 120.0504 120.1912 120.2052 120.6715 120.7567 120.9869 121.2934 121.4680 121.6558 122.1101 122.3117 122.7467 123.2964 123.5087 123.7081 124.0937 124.3653 124.5932 125.0500 125.1148 125.8411 125.9020 126.0910 126.1912 126.3586 127.1692 127.4579 127.6410 127.9138 128.0760 128.4993 128.5933 128.6043 128.7763 129.0087 129.3110 129.5137 129.6721 130.3085 130.6450 130.9229 131.2456 131.4713 131.8648 132.1878 132.2112 132.3605 132.7321 133.0393 133.1463 133.4241 133.5114 133.6378 133.7626 134.4141 134.7694 134.9249 135.5174 135.6234 135.8916 135.9766 136.2708 136.7217 136.9746 137.1957 137.7288 137.7790 137.9201 138.3054 138.5954 138.6678 139.1068 139.5743 139.6923 140.0335 140.2880 140.4911 140.7285 141.1238 141.4060 141.6309 141.6989 141.9039 142.0776 142.1833 142.3501 142.4792 142.5737 142.7307 142.8768 143.0681 143.3633 143.5885 143.6554 143.8970 143.9298 144.0996 144.2921 144.4212 144.4451 144.7002 144.9007 145.0368 145.4847 145.6661 145.9342 146.1096 146.2021 146.4003 146.5095 146.6804 146.7819 146.8959 147.3515 147.4639 147.7125 147.7628 148.1211 148.1870 148.5365 148.6426 148.7777 148.9029 149.0852 149.1391 149.3271 149.4380 149.6330 150.0480 150.1161 150.3070 150.5020 150.6038 150.9260 151.4236 151.4978 152.0484 152.1449 152.2348 152.3815 152.8072 153.1842 153.3780 153.4328 153.5545 153.6980 153.9408 154.1294 154.3449 154.5793 154.7182 154.7995 154.8700 155.1234 155.3194 155.7779 156.3569 156.6912 156.8995 157.2915 157.7246 157.9402 158.3943 158.5065 158.8615 159.1049 159.2281 160.1800 160.8919 161.0386 161.2716 162.1426 162.8901 163.3389 163.9574 164.2605 164.4365 166.0670 166.2987 167.1116 167.4921 168.6126 168.9719 169.3041 169.5249 170.5963 170.8509 171.7295 172.4487 172.7088 173.7162 174.0976 174.3817 175.1050 176.2224 176.8057 177.0993 177.3675 177.7407 178.3741 178.4832 178.8056 179.4277 180.2748 180.7392 181.8346 182.6264 184.7891 184.8940 185.6889 185.8003 186.1476 186.4590 186.6678 187.5492 187.6417 188.1263 188.2293 188.3190 188.4534 189.8233 190.9686 191.1132 191.3235 191.8067 191.8935 192.3429 193.4140 194.4845 194.9146 196.5464 196.8425 197.7555 199.1958 199.4450 202.0966 203.6782 204.1041 205.7931 205.9385 206.6193 213.6936 216.4304 260.3014 263.5875 276.0843 614.0118 617.8046 632.1028 633.7319 635.3533 635.8878 637.7968 640.7454 641.8604 643.2283 645.6209 646.1237 646.4274 647.7997 651.2035 656.2103 881.2421 891.8251 899.2165 904.7412 1192.7918 1198.1404 1198.6513 1200.3755 1200.8549 1206.2330 1211.2940</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="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">S O O O O O O O N N N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="45">0.882394 -0.304049 -0.490406 -0.502540 -0.486699 -0.415026 -0.273238 -0.423157 -0.122507 0.043505 -0.200195 -0.370769 -0.134284 0.427353 0.068966 0.398072 0.338495 0.006081 -0.009669 -0.095640 -0.162372 -0.193464 -0.161961 -0.104307 0.452513 -0.255488 -0.122542 0.215051 0.121209 0.106525 0.148364 0.071109 0.068387 0.115177 0.128190 0.129716 0.148236 0.166221 0.165915 0.080374 0.092606 0.081827 0.118721 0.121089 0.132218</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">S O O O O O O O N N N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="45">15.1176 8.3040 8.4904 8.5025 8.4867 8.4150 8.2732 8.4232 7.1225 6.9565 7.2002 7.3708 6.1343 5.5726 5.9310 5.6019 5.6615 5.9939 6.0097 6.0956 6.1624 6.1935 6.1620 6.1043 5.5475 6.2555 6.1225 0.7849 0.8788 0.8935 0.8516 0.9289 0.9316 0.8848 0.8718 0.8703 0.8518 0.8338 0.8341 0.9196 0.9074 0.9182 0.8813 0.8789 0.8678</array>
                     <array dataType="xsd:double" dictRef="o:za" size="45">16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="45">0.8824 -0.3040 -0.4904 -0.5025 -0.4867 -0.4150 -0.2732 -0.4232 -0.1225 0.0435 -0.2002 -0.3708 -0.1343 0.4274 0.0690 0.3981 0.3385 0.0061 -0.0097 -0.0956 -0.1624 -0.1935 -0.1620 -0.1043 0.4525 -0.2555 -0.1225 0.2151 0.1212 0.1065 0.1484 0.0711 0.0684 0.1152 0.1282 0.1297 0.1482 0.1662 0.1659 0.0804 0.0926 0.0818 0.1187 0.1211 0.1322</array>
                     <array dataType="xsd:double" dictRef="o:va" size="45">5.8147 2.1429 2.0114 1.9889 2.0306 2.1087 2.1447 2.0706 3.3192 3.1643 3.1285 2.8076 3.7994 4.1372 3.6871 4.2746 4.4489 3.8251 3.8468 3.9262 3.8620 4.0338 3.9516 3.9001 4.0919 3.9209 3.8554 1.0488 1.0013 1.0007 1.0213 1.0110 1.0129 1.0139 0.9904 0.9912 1.0106 0.9876 0.9866 1.0025 1.0049 1.0076 0.9944 0.9929 0.9938</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="45">5.8147 2.1429 2.0114 1.9889 2.0306 2.1087 2.1447 2.0706 3.3192 3.1643 3.1285 2.8076 3.7994 4.1372 3.6871 4.2746 4.4489 3.8251 3.8468 3.9262 3.8620 4.0338 3.9516 3.9001 4.0919 3.9209 3.8554 1.0488 1.0013 1.0007 1.0213 1.0110 1.0129 1.0139 0.9904 0.9912 1.0106 0.9876 0.9866 1.0025 1.0049 1.0076 0.9944 0.9929 0.9938</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="45">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="46">1.8779 1.8474 0.9840 0.9193 1.2274 0.8353 1.8270 1.9946 1.2366 0.8663 1.9120 1.1500 1.2060 0.8961 0.8799 1.1414 1.0756 1.1719 0.8960 1.6789 1.3065 1.3820 1.4423 0.8911 0.9795 0.9808 0.9855 1.3992 0.9653 0.9404 0.9955 1.0022 0.9728 0.9769 0.9760 1.4177 0.9709 1.4250 0.9784 0.9760 0.9889 0.9951 0.9926 0.9788 0.9790 0.9783</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="46">0 2 0 3 0 10 0 12 1 13 1 17 4 15 5 16 6 24 6 26 7 24 8 13 8 15 8 20 9 11 9 15 9 16 10 16 10 27 11 13 12 14 12 18 14 21 14 24 17 19 17 28 17 29 18 22 18 30 19 25 19 31 19 32 20 33 20 34 20 35 21 23 21 36 22 23 22 37 23 38 25 39 25 40 25 41 26 42 26 43 26 44</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.022890217</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1726.424305352801</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">30.90071 -27.78016 3.12055 -11.30146 9.53242 -1.76905 13.11311 -10.25017 2.86294</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.58953</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">11.66565</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
