<?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="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">S S O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="54">1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.279963"
                        y3="1.033971"
                        z3="1.323494"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.642189"
                        y3="2.75193"
                        z3="-0.790171"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.262541"
                        y3="2.01651"
                        z3="0.904576"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.397198"
                        y3="1.183362"
                        z3="2.59226"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.004238"
                        y3="2.444267"
                        z3="-2.290292"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.540601"
                        y3="3.704641"
                        z3="-0.831025"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.030127"
                        y3="2.097986"
                        z3="-2.033623"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.652921"
                        y3="0.396421"
                        z3="-1.661741"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.640225"
                        y3="-1.728841"
                        z3="1.865427"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.932781"
                        y3="-5.370256"
                        z3="0.549079"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.349007"
                        y3="-0.761158"
                        z3="0.215913"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.382639"
                        y3="1.539279"
                        z3="0.315562"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.113147"
                        y3="-0.400449"
                        z3="1.299605"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-1.345364"
                        y3="-2.704488"
                        z3="1.419237"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-3.135645"
                        y3="-4.035244"
                        z3="0.989681"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-3.347727"
                        y3="-1.693518"
                        z3="0.805715"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.941556"
                        y3="0.884184"
                        z3="0.048249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.249091"
                        y3="0.579132"
                        z3="-0.551738"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.679885"
                        y3="0.341693"
                        z3="-0.141409"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.253762"
                        y3="0.644172"
                        z3="0.416707"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.5906"
                        y3="1.08521"
                        z3="-1.285719"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.903485"
                        y3="0.779877"
                        z3="-1.881361"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.590382"
                        y3="1.036593"
                        z3="-2.245068"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.822207"
                        y3="1.263766"
                        z3="-1.740582"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.045486"
                        y3="3.566557"
                        z3="-0.08441"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.524808"
                        y3="-1.609172"
                        z3="1.554583"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.670256"
                        y3="-2.801596"
                        z3="1.052854"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.3055"
                        y3="2.734124"
                        z3="-2.809867"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.406893"
                        y3="-4.16272"
                        z3="0.638484"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.624187"
                        y3="-1.83584"
                        z3="0.461732"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.227807"
                        y3="-3.077398"
                        z3="0.354587"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.113124"
                        y3="-6.500833"
                        z3="0.831892"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.741843"
                        y3="0.524019"
                        z3="0.324088"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.245528"
                        y3="-0.108331"
                        z3="-0.95526"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.720115"
                        y3="-0.361289"
                        z3="0.690124"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.509887"
                        y3="0.50622"
                        z3="1.458901"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.661052"
                        y3="0.73461"
                        z3="-2.652863"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.347136"
                        y3="1.189057"
                        z3="-3.288348"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.009218"
                        y3="1.910769"
                        z3="1.184153"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.091487"
                        y3="-0.400224"
                        z3="0.977074"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.879972"
                        y3="2.872851"
                        z3="-0.019604"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.793375"
                        y3="3.945057"
                        z3="0.904721"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.304618"
                        y3="4.402137"
                        z3="-0.733773"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.572409"
                        y3="2.052827"
                        z3="-3.617546"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.251262"
                        y3="3.748403"
                        z3="-3.194042"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.061801"
                        y3="2.687114"
                        z3="-2.026296"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.263868"
                        y3="-3.193295"
                        z3="0.071466"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.753735"
                        y3="-6.491747"
                        z3="1.86108"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.261165"
                        y3="-6.562626"
                        z3="0.154611"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.750568"
                        y3="-7.368645"
                        z3="0.683664"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.371408"
                        y3="0.714064"
                        z3="1.332172"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.93508"
                        y3="0.64598"
                        z3="-0.398353"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.528247"
                        y3="1.239761"
                        z3="0.098921"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.88822"
                        y3="-3.588199"
                        z3="1.601704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
               </bondArray>
               <formula concise="C17H21N5O9S2">
                  <atomArray count="17 21 5 9 2" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">482.3399999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18,21-22H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,25,22,23,20,31,19,18,21,17,29,30,24,27,26,12,15,16,14,13,8,9,6,7,3,4,10,11,5,2,1/E:(1,2)(13,14)(19,20)(25,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:54SSO1O1OO1O1O1O1OONNNN2N2C3C3CC3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;;;s2;s1;;;;s1;;s12s18;s17s18;s17;s18;s21s22;s5s8s21;s2;s9s13s14;s14s15s16;s5;s10s15;s11s16;s29s30;s10;s11;s19;s19;s20;s22;s23;s12;s13;s25;s25;s25;s28;s28;s28;s31;s32;s32;s32;s33;s33;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">1852</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">262</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1339</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4045.5433724887 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">4.752e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.490 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">0.403 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.898 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="-0.27996267"
                                 y3="1.03397123"
                                 z3="1.32349386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.64218945"
                                 y3="2.75193016"
                                 z3="-0.79017091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.26254069"
                                 y3="2.01650999"
                                 z3="0.90457584">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.3971976"
                                 y3="1.18336187"
                                 z3="2.59225995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.00423846"
                                 y3="2.44426651"
                                 z3="-2.29029226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.5406013"
                                 y3="3.70464082"
                                 z3="-0.8310245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.0301275"
                                 y3="2.09798581"
                                 z3="-2.03362261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.65292079"
                                 y3="0.3964212"
                                 z3="-1.66174085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.64022545"
                                 y3="-1.72884147"
                                 z3="1.86542704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.93278136"
                                 y3="-5.37025622"
                                 z3="0.54907875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.34900679"
                                 y3="-0.76115776"
                                 z3="0.21591332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.38263854"
                                 y3="1.53927877"
                                 z3="0.31556232">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.11314698"
                                 y3="-0.40044859"
                                 z3="1.29960458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.3453638"
                                 y3="-2.70448791"
                                 z3="1.41923661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-3.13564468"
                                 y3="-4.03524423"
                                 z3="0.98968076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-3.34772743"
                                 y3="-1.6935181"
                                 z3="0.80571527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.9415563"
                                 y3="0.88418376"
                                 z3="0.04824911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.24909064"
                                 y3="0.57913202"
                                 z3="-0.55173786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.67988515"
                                 y3="0.34169289"
                                 z3="-0.14140898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.25376195"
                                 y3="0.64417209"
                                 z3="0.41670737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.59060018"
                                 y3="1.08520959"
                                 z3="-1.28571908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.90348543"
                                 y3="0.77987736"
                                 z3="-1.88136127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.59038172"
                                 y3="1.03659255"
                                 z3="-2.24506768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.82220659"
                                 y3="1.2637658"
                                 z3="-1.74058208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.04548606"
                                 y3="3.56655692"
                                 z3="-0.08441041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.52480832"
                                 y3="-1.60917167"
                                 z3="1.55458341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.67025642"
                                 y3="-2.80159616"
                                 z3="1.05285364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.30549988"
                                 y3="2.73412358"
                                 z3="-2.80986737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.40689325"
                                 y3="-4.16271985"
                                 z3="0.63848402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.62418747"
                                 y3="-1.83583972"
                                 z3="0.46173221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.227807"
                                 y3="-3.07739803"
                                 z3="0.35458661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.11312413"
                                 y3="-6.50083261"
                                 z3="0.83189217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.74184287"
                                 y3="0.52401948"
                                 z3="0.32408838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.24552804"
                                 y3="-0.10833079"
                                 z3="-0.95526015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.72011501"
                                 y3="-0.36128898"
                                 z3="0.69012439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.5098869"
                                 y3="0.50621967"
                                 z3="1.45890119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.66105211"
                                 y3="0.73461044"
                                 z3="-2.65286325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.34713632"
                                 y3="1.18905665"
                                 z3="-3.28834758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.00921755"
                                 y3="1.91076931"
                                 z3="1.1841526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.09148675"
                                 y3="-0.40022352"
                                 z3="0.97707431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.87997191"
                                 y3="2.87285123"
                                 z3="-0.0196044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.79337515"
                                 y3="3.94505707"
                                 z3="0.90472131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.30461801"
                                 y3="4.40213682"
                                 z3="-0.73377317">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.5724089"
                                 y3="2.05282739"
                                 z3="-3.61754601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.25126212"
                                 y3="3.74840258"
                                 z3="-3.19404231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.06180086"
                                 y3="2.68711422"
                                 z3="-2.02629576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.2638682"
                                 y3="-3.19329541"
                                 z3="0.07146577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.75373519"
                                 y3="-6.49174663"
                                 z3="1.86107967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.26116531"
                                 y3="-6.56262573"
                                 z3="0.15461106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.7505682"
                                 y3="-7.36864539"
                                 z3="0.68366381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.3714083"
                                 y3="0.71406361"
                                 z3="1.33217243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.93508005"
                                 y3="0.64597951"
                                 z3="-0.39835259">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.52824738"
                                 y3="1.23976079"
                                 z3="0.09892099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.88822039"
                                 y3="-3.58819898"
                                 z3="1.60170363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                        </bondArray>
                        <formula concise="C17H21N5O9S2">
                           <atomArray count="17 21 5 9 2" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">482.3399999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18,21-22H,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,25,22,23,20,31,19,18,21,17,29,30,24,27,26,12,15,16,14,13,8,9,6,7,3,4,10,11,5,2,1/E:(1,2)(13,14)(19,20)(25,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:54SSO1O1OO1O1O1O1OONNNN2N2C3C3CC3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;;;s2;s1;;;;s1;;s12s18;s17s18;s17;s18;s21s22;s5s8s21;s2;s9s13s14;s14s15s16;s5;s10s15;s11s16;s29s30;s10;s11;s19;s19;s20;s22;s23;s12;s13;s25;s25;s25;s28;s28;s28;s31;s32;s32;s32;s33;s33;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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="-0.279963"
                        y3="1.033971"
                        z3="1.323494"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.642189"
                        y3="2.75193"
                        z3="-0.790171"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.262541"
                        y3="2.01651"
                        z3="0.904576"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.397198"
                        y3="1.183362"
                        z3="2.59226"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.004238"
                        y3="2.444267"
                        z3="-2.290292"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.540601"
                        y3="3.704641"
                        z3="-0.831025"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.030127"
                        y3="2.097986"
                        z3="-2.033623"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.652921"
                        y3="0.396421"
                        z3="-1.661741"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.640225"
                        y3="-1.728841"
                        z3="1.865427"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.932781"
                        y3="-5.370256"
                        z3="0.549079"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.349007"
                        y3="-0.761158"
                        z3="0.215913"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.382639"
                        y3="1.539279"
                        z3="0.315562"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.113147"
                        y3="-0.400449"
                        z3="1.299605"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-1.345364"
                        y3="-2.704488"
                        z3="1.419237"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-3.135645"
                        y3="-4.035244"
                        z3="0.989681"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-3.347727"
                        y3="-1.693518"
                        z3="0.805715"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.941556"
                        y3="0.884184"
                        z3="0.048249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.249091"
                        y3="0.579132"
                        z3="-0.551738"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.679885"
                        y3="0.341693"
                        z3="-0.141409"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.253762"
                        y3="0.644172"
                        z3="0.416707"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.5906"
                        y3="1.08521"
                        z3="-1.285719"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.903485"
                        y3="0.779877"
                        z3="-1.881361"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.590382"
                        y3="1.036593"
                        z3="-2.245068"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.822207"
                        y3="1.263766"
                        z3="-1.740582"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.045486"
                        y3="3.566557"
                        z3="-0.08441"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.524808"
                        y3="-1.609172"
                        z3="1.554583"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.670256"
                        y3="-2.801596"
                        z3="1.052854"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.3055"
                        y3="2.734124"
                        z3="-2.809867"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.406893"
                        y3="-4.16272"
                        z3="0.638484"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.624187"
                        y3="-1.83584"
                        z3="0.461732"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.227807"
                        y3="-3.077398"
                        z3="0.354587"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.113124"
                        y3="-6.500833"
                        z3="0.831892"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.741843"
                        y3="0.524019"
                        z3="0.324088"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.245528"
                        y3="-0.108331"
                        z3="-0.95526"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.720115"
                        y3="-0.361289"
                        z3="0.690124"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.509887"
                        y3="0.50622"
                        z3="1.458901"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.661052"
                        y3="0.73461"
                        z3="-2.652863"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.347136"
                        y3="1.189057"
                        z3="-3.288348"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.009218"
                        y3="1.910769"
                        z3="1.184153"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.091487"
                        y3="-0.400224"
                        z3="0.977074"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.879972"
                        y3="2.872851"
                        z3="-0.019604"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.793375"
                        y3="3.945057"
                        z3="0.904721"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.304618"
                        y3="4.402137"
                        z3="-0.733773"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.572409"
                        y3="2.052827"
                        z3="-3.617546"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.251262"
                        y3="3.748403"
                        z3="-3.194042"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.061801"
                        y3="2.687114"
                        z3="-2.026296"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.263868"
                        y3="-3.193295"
                        z3="0.071466"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.753735"
                        y3="-6.491747"
                        z3="1.86108"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.261165"
                        y3="-6.562626"
                        z3="0.154611"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.750568"
                        y3="-7.368645"
                        z3="0.683664"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.371408"
                        y3="0.714064"
                        z3="1.332172"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.93508"
                        y3="0.64598"
                        z3="-0.398353"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.528247"
                        y3="1.239761"
                        z3="0.098921"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.88822"
                        y3="-3.588199"
                        z3="1.601704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
               </bondArray>
               <formula concise="C17H21N5O9S2">
                  <atomArray count="17 21 5 9 2" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">482.3399999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18,21-22H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,25,22,23,20,31,19,18,21,17,29,30,24,27,26,12,15,16,14,13,8,9,6,7,3,4,10,11,5,2,1/E:(1,2)(13,14)(19,20)(25,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:54SSO1O1OO1O1O1O1OONNNN2N2C3C3CC3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;;;s2;s1;;;;s1;;s12s18;s17s18;s17;s18;s21s22;s5s8s21;s2;s9s13s14;s14s15s16;s5;s10s15;s11s16;s29s30;s10;s11;s19;s19;s20;s22;s23;s12;s13;s25;s25;s25;s28;s28;s28;s31;s32;s32;s32;s33;s33;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">1884</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3204.2619</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1566.0020</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! (  0.2s)</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">-2407.87320199</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4045.54337249</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6453.41657448</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11355.99113109</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4902.57455661</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05980468</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4807.49623352</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2399.62303153</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00343811</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">131.000208789461</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">131.000208789461</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">262.000417578922</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-185.882328595175</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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25.1458 25.2409 25.4149 25.4747 25.5811 25.7841 25.8443 25.9028 25.9857 26.1163 26.3156 26.5197 26.6072 26.7274 26.8459 27.0399 27.1381 27.2573 27.3046 27.4586 27.5211 27.6713 27.8061 27.8463 27.9754 28.1372 28.2800 28.3383 28.4934 28.5724 28.7620 28.7908 28.9994 29.1900 29.2345 29.3237 29.4421 29.6275 29.7545 29.8406 29.9829 30.0241 30.0559 30.2780 30.4373 30.5621 30.6270 30.7197 30.8217 30.8786 30.9804 31.2263 31.2659 31.4154 31.6870 31.8952 32.0594 32.0862 32.2188 32.3278 32.5071 32.6170 32.8534 32.9251 33.0842 33.1524 33.2950 33.4022 33.5062 33.5792 33.6983 33.7891 33.9410 34.0324 34.1368 34.2109 34.6058 34.6539 34.8841 35.0511 35.1071 35.5372 35.6372 35.7563 35.7807 35.9365 36.0399 36.1543 36.2053 36.4346 36.7433 36.9789 37.1156 37.1892 37.4269 37.4747 37.5324 37.7886 37.8948 38.0757 38.3928 38.4293 38.4870 38.6206 38.6438 38.7572 38.8687 39.0426 39.1110 39.2744 39.4711 39.5326 39.7242 39.7934 40.0188 40.1131 40.3277 40.4168 40.4336 40.5743 40.6963 40.8054 40.9431 41.0895 41.1405 41.2918 41.3504 41.4066 41.5151 41.5975 41.6730 41.7157 41.8805 41.9423 41.9969 42.1125 42.2255 42.3338 42.4417 42.5770 42.6808 42.7475 42.8750 43.0786 43.1407 43.3528 43.5023 43.5411 43.8185 43.8341 43.9643 44.0949 44.2564 44.3461 44.4704 44.5914 44.6881 44.8450 44.9341 45.1161 45.1767 45.3511 45.4110 45.5337 45.6284 45.7972 45.8637 45.9858 46.1994 46.2678 46.3154 46.4860 46.5702 46.6933 46.7474 46.9130 46.9473 47.1595 47.3761 47.5283 47.6409 47.6478 47.9147 47.9788 48.1536 48.2853 48.4338 48.5712 48.7373 48.8899 49.1435 49.1814 49.3369 49.5271 49.7176 49.7479 50.1632 50.2175 50.3056 50.7075 50.9586 51.0404 51.3934 51.5914 51.7256 51.8320 51.9013 52.1625 52.4253 52.5875 52.8311 52.9114 53.1458 53.3178 53.3979 53.4094 53.4611 53.7024 53.8044 53.8469 54.0535 54.1241 54.2918 54.8324 55.0877 55.1705 55.3595 55.5401 55.6888 56.0268 56.1880 56.4518 56.6688 56.8479 56.9529 57.1692 57.3036 57.3826 57.5286 57.7622 58.0062 58.0947 58.1260 58.3834 58.4170 58.6234 59.0120 59.0739 59.2772 59.5873 59.8851 60.0822 60.1914 60.2354 60.5596 60.8277 60.9017 61.2776 61.4357 61.6476 61.7331 61.8849 62.0204 62.1452 62.2727 62.4344 62.6825 62.7338 62.9134 63.1694 63.4158 63.6027 63.8442 64.0387 64.2402 64.4024 64.5550 64.6775 64.8759 64.9294 65.1355 65.2991 65.6946 65.8980 66.0786 66.1099 66.5287 66.6568 66.8659 67.1028 67.2489 67.5451 67.5982 67.7916 67.8115 67.9473 68.1045 68.2563 68.3731 68.5444 68.6039 68.8136 68.9589 69.2005 69.4027 69.6790 69.7357 69.8242 70.1376 70.3830 70.5847 70.7304 70.8130 70.9601 71.5657 71.8226 71.8727 72.0419 72.1240 72.3158 72.4752 72.5174 72.6592 72.7443 73.0968 73.2338 73.5349 73.9923 74.1442 74.2785 74.4419 74.6709 74.8084 75.3080 75.6269 75.7432 75.8872 76.1501 76.3536 76.4086 76.6300 76.7403 76.9075 77.1248 77.2750 77.7114 77.8283 77.9531 78.3287 78.3784 78.4170 78.4676 78.5570 78.6250 78.7405 78.9435 79.0611 79.1280 79.1761 79.3892 79.5309 79.7413 79.9020 80.0426 80.2983 80.3352 80.4139 80.4936 80.6750 80.7928 80.9525 81.0582 81.1703 81.2955 81.3737 81.4228 81.7203 81.8487 82.0223 82.0422 82.1296 82.1872 82.3178 82.3691 82.5054 82.6491 82.7479 82.7782 83.0270 83.0879 83.2368 83.3786 83.6315 83.6745 83.6911 83.7777 83.8279 84.0628 84.0799 84.2317 84.2709 84.3053 84.4713 84.5482 84.6661 84.7040 84.9507 85.0182 85.1172 85.2665 85.3815 85.5930 85.6747 85.8494 85.9307 86.1003 86.2150 86.3151 86.3776 86.5818 86.6534 86.6992 86.8368 86.8958 87.0892 87.1049 87.2131 87.3758 87.4708 87.5765 87.6459 87.7672 88.0894 88.1516 88.2166 88.2527 88.4542 88.4948 88.6117 88.6680 88.7155 88.9596 89.0565 89.2285 89.2748 89.4142 89.6126 89.8173 89.9277 90.1532 90.2593 90.4068 90.5931 90.7926 91.0278 91.2133 91.3997 91.4969 91.6982 91.9951 92.0271 92.1742 92.3075 92.3712 92.4599 92.5031 92.5924 92.6708 92.7484 92.8638 92.9478 93.1159 93.1584 93.1863 93.5452 93.6086 93.8922 93.9910 94.0164 94.1370 94.2024 94.4673 94.5660 94.6243 94.6915 94.8977 95.0393 95.1167 95.2348 95.3056 95.4792 95.6176 95.7632 95.8469 96.0157 96.1295 96.3922 96.5530 96.6626 96.8165 96.9856 97.0919 97.3331 97.4187 97.5161 97.6338 97.7754 97.8578 97.9243 97.9990 98.0947 98.2589 98.4196 98.5707 98.6017 98.6868 98.8330 99.0878 99.2015 99.3290 99.4614 99.7404 99.8395 99.9984 100.0499 100.1809 100.3705 100.4325 100.6692 101.1145 101.1969 101.2543 101.3557 101.7570 101.8356 101.8474 102.0543 102.1896 102.4449 102.7716 102.8443 102.9259 103.1408 103.2031 103.5571 103.5664 103.7036 104.0141 104.0723 104.4249 104.4823 104.6341 104.6776 104.7699 104.9851 105.2386 105.3487 105.4157 105.6616 105.8778 106.2761 106.4945 106.5816 106.6793 106.7420 106.9875 107.0302 107.2213 107.4414 107.4601 107.5351 107.7250 108.0876 108.2455 108.4839 108.7474 108.8966 109.0745 109.2197 109.2712 109.5173 109.6873 110.0683 110.1995 110.2523 110.4761 110.5866 110.7988 110.9987 111.1274 111.2363 111.3429 111.4327 111.5913 111.7098 111.7847 111.9318 112.0247 112.1836 112.2787 112.4998 112.6322 112.8395 112.9507 112.9819 113.2679 113.4417 113.7235 113.7757 113.9832 114.1862 114.2354 114.3641 114.4376 114.5215 114.7770 114.8661 115.0288 115.1273 115.2375 115.4127 115.6743 115.8455 116.0873 116.2786 116.3282 116.4124 116.5877 116.7896 116.9092 117.1507 117.4527 117.5551 117.6468 117.8092 117.8675 118.0997 118.1978 118.2962 118.3687 118.4492 118.6545 118.7253 119.0481 119.3233 119.5111 119.5569 119.9097 120.0097 120.2051 120.3652 120.4787 121.0829 121.2904 121.5073 121.8155 121.9503 122.0916 122.6693 122.7437 123.1306 123.2710 123.5201 123.8760 124.1172 124.2944 124.6394 124.9732 125.0254 125.2253 125.7185 125.7782 125.9058 126.1863 126.2140 126.2875 126.4458 126.6415 126.7218 126.9815 127.1448 127.3904 127.5535 127.8205 128.0427 128.4938 128.7152 128.7769 129.1795 129.4604 129.5220 129.6805 129.7626 130.0477 130.6851 130.8164 130.8283 131.2682 131.6260 131.8414 132.0225 132.4562 132.8182 133.1031 133.2974 133.6360 133.7323 133.7641 134.1936 134.6080 134.7614 135.3990 135.6075 135.7504 135.8998 136.0627 136.7474 136.8339 137.0050 137.0937 137.5354 137.7345 137.9183 138.0714 138.6211 138.8011 138.9277 138.9547 139.5005 139.6211 139.7091 139.9588 140.0678 140.3227 140.5111 140.8029 140.8405 141.1820 141.3092 141.5100 141.5473 141.6172 141.6326 141.8905 141.9815 142.1006 142.1797 142.1897 142.2880 142.3630 142.4285 142.4453 142.5248 142.6482 142.6860 142.9267 142.9413 143.0132 143.0364 143.1995 143.3732 143.4377 143.6747 143.7432 143.8636 144.0265 144.1836 144.2851 144.3408 144.3762 144.6383 144.7126 144.8225 144.9811 145.0487 145.2452 145.4426 145.9754 146.0668 146.2518 146.2782 146.5405 146.6769 146.7247 146.8931 146.9538 147.0017 147.1536 147.2914 147.3567 147.4038 147.5520 147.6621 147.8049 148.1122 148.2962 148.4733 148.7125 148.8939 149.0889 149.1456 149.4090 149.6528 150.1502 150.3417 150.5768 150.7021 151.3462 151.5184 151.6473 151.9696 152.0422 152.2722 152.4879 152.5226 152.6184 152.8329 153.1127 153.1708 153.4238 153.5834 153.6644 153.8130 153.9925 154.0274 154.2750 154.5171 154.8515 154.9570 155.0364 155.1439 155.1692 155.4683 155.6369 155.9171 155.9997 156.1218 156.3335 156.3742 156.7003 156.9560 157.3931 157.7680 158.1370 158.3969 158.8366 158.9360 159.8263 160.3748 160.9525 161.3236 161.9054 162.2038 162.4775 162.5569 163.6742 163.8477 164.0848 164.1959 164.2531 164.8558 165.4896 166.0508 166.5653 167.4319 167.5975 168.2906 168.3512 168.5331 169.3997 170.6378 170.8446 171.0298 172.2382 172.6597 173.3310 173.8501 174.3016 174.6583 175.2953 175.5546 176.4294 176.5394 176.7411 176.9146 177.2280 177.4151 177.5895 178.2907 178.5527 178.9469 179.1365 179.7064 180.2940 181.6280 181.8101 183.5170 184.5946 184.7999 184.8816 185.0098 185.0888 185.1225 185.8215 186.0497 186.1005 186.5301 186.8535 186.8840 187.3909 187.9336 188.2495 188.5621 188.7969 188.9687 189.5583 189.9538 190.4448 190.7145 191.0449 191.2509 191.5239 191.5884 192.2643 192.7259 193.2323 194.9398 195.7408 195.7837 196.2123 197.2411 198.9915 201.1080 201.2447 201.5205 203.4771 204.2368 205.7888 205.9838 206.6367 207.1965 212.8645 214.1282 214.6161 216.8398 260.2460 261.3100 263.3926 263.9911 273.9850 276.3299 613.3227 615.3313 619.8769 630.1775 631.4649 634.4711 635.3299 635.9385 636.9487 640.2127 641.7012 642.2382 643.1701 644.1038 645.6397 645.7336 646.6110 648.3998 656.2293 887.9205 892.4666 893.3559 895.0709 906.7569 1189.8420 1194.5884 1196.5682 1198.5111 1199.2595 1201.2403 1207.6488 1208.0256 1209.7133</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="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">S S O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="54">0.883266 0.815802 -0.508710 -0.492030 -0.263523 -0.529550 -0.540315 -0.422667 -0.464620 -0.292353 -0.291837 -0.218043 -0.199203 -0.141668 -0.427087 -0.425560 -0.146179 -0.053239 -0.043406 0.010741 0.063873 -0.111768 -0.175200 0.418472 -0.229013 0.371788 0.367488 -0.127515 0.415084 0.420773 -0.325951 -0.117198 -0.112491 0.129887 0.129970 0.128700 0.151390 0.147940 0.166335 0.218317 0.134065 0.137435 0.136319 0.122598 0.135182 0.115705 0.144539 0.113609 0.113453 0.131314 0.116675 0.090335 0.139383 0.188690</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">S S O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="54">15.1167 15.1842 8.5087 8.4920 8.2635 8.5296 8.5403 8.4227 8.4646 8.2924 8.2918 7.2180 7.1992 7.1417 7.4271 7.4256 6.1462 6.0532 6.0434 5.9893 5.9361 6.1118 6.1752 5.5815 6.2290 5.6282 5.6325 6.1275 5.5849 5.5792 6.3260 6.1172 6.1125 0.8701 0.8700 0.8713 0.8486 0.8521 0.8337 0.7817 0.8659 0.8626 0.8637 0.8774 0.8648 0.8843 0.8555 0.8864 0.8865 0.8687 0.8833 0.9097 0.8606 0.8113</array>
                     <array dataType="xsd:double" dictRef="o:za" size="54">16.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="54">0.8833 0.8158 -0.5087 -0.4920 -0.2635 -0.5296 -0.5403 -0.4227 -0.4646 -0.2924 -0.2918 -0.2180 -0.1992 -0.1417 -0.4271 -0.4256 -0.1462 -0.0532 -0.0434 0.0107 0.0639 -0.1118 -0.1752 0.4185 -0.2290 0.3718 0.3675 -0.1275 0.4151 0.4208 -0.3260 -0.1172 -0.1125 0.1299 0.1300 0.1287 0.1514 0.1479 0.1663 0.2183 0.1341 0.1374 0.1363 0.1226 0.1352 0.1157 0.1445 0.1136 0.1135 0.1313 0.1167 0.0903 0.1394 0.1887</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">5.8217 5.7469 1.9804 2.0095 2.1412 1.9175 1.9198 2.0722 2.0556 2.1298 2.1416 2.9975 3.0874 3.1766 2.9660 2.9726 3.8221 3.6543 3.9047 3.8371 3.7366 3.9273 4.0693 4.1262 3.8935 4.4145 4.2527 3.8643 4.0238 3.9902 3.9298 3.8501 3.8467 1.0084 0.9969 1.0387 1.0077 1.0061 1.0227 1.0539 1.0112 1.0049 1.0082 0.9925 0.9944 0.9899 1.0168 0.9955 0.9955 0.9937 0.9949 1.0040 0.9961 1.0195</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">5.8217 5.7469 1.9804 2.0095 2.1412 1.9175 1.9198 2.0722 2.0556 2.1298 2.1416 2.9975 3.0874 3.1766 2.9660 2.9726 3.8221 3.6543 3.9047 3.8371 3.7366 3.9273 4.0693 4.1262 3.8935 4.4145 4.2527 3.8643 4.0238 3.9902 3.9298 3.8501 3.8467 1.0084 0.9969 1.0387 1.0077 1.0061 1.0227 1.0539 1.0112 1.0049 1.0082 0.9925 0.9944 0.9899 1.0168 0.9955 0.9955 0.9937 0.9949 1.0040 0.9961 1.0195</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">-0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="56">1.8328 1.8776 1.0051 0.9368 1.8035 1.7843 1.0657 0.9315 1.2351 0.8652 1.9272 1.9650 1.1970 0.8700 1.2031 0.8691 0.9042 0.9620 1.1483 0.8785 1.1482 1.1140 0.9330 1.5052 1.3358 1.4396 1.2985 0.1032 1.3958 1.3343 0.8973 1.3708 1.3480 1.0209 1.0001 0.9534 1.4384 0.8826 1.4630 0.9763 0.9745 0.9619 0.9538 0.9560 0.9788 0.9799 0.9777 1.3757 1.3932 0.9775 0.9784 0.9781 0.9817 0.9833 0.9744 0.9818</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="56">0 2 0 3 0 12 0 16 1 5 1 6 1 11 1 24 4 23 4 27 7 23 8 25 9 28 9 31 10 29 10 32 11 18 11 38 12 25 12 39 13 25 13 26 13 53 14 26 14 28 15 26 15 29 15 39 16 19 16 20 17 18 17 19 17 21 18 33 18 34 19 35 20 22 20 23 21 22 21 36 22 37 24 40 24 41 24 42 27 43 27 44 27 45 28 30 29 30 30 46 31 47 31 48 31 49 32 50 32 51 32 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.032083348</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2407.905285336914</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">1.10349 -0.89976 0.20373 -1.53988 0.16540 -1.37447 -5.78169 5.32925 -0.45245</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.46130</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.71432</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
