<?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="-0.660225"
                        y3="1.515481"
                        z3="-1.749748"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.986274"
                        y3="-0.222023"
                        z3="0.330454"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.11101"
                        y3="1.471788"
                        z3="-3.085764"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.838623"
                        y3="2.315677"
                        z3="-1.474131"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.520869"
                        y3="3.674983"
                        z3="1.448475"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.505877"
                        y3="0.526537"
                        z3="1.464869"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.731095"
                        y3="-1.350639"
                        z3="-0.203744"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.678657"
                        y3="1.4422"
                        z3="1.427946"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.911746"
                        y3="-0.987643"
                        z3="-1.729146"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.311903"
                        y3="-5.335007"
                        z3="1.31213"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-4.983633"
                        y3="-1.089696"
                        z3="0.464277"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.827503"
                        y3="0.849236"
                        z3="-0.904993"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.089535"
                        y3="-0.015872"
                        z3="-1.27042"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-0.688274"
                        y3="-2.241692"
                        z3="-0.752946"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-1.997854"
                        y3="-3.784651"
                        z3="0.275411"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-2.845711"
                        y3="-1.623507"
                        z3="-0.142585"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.625333"
                        y3="1.997337"
                        z3="-0.626827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.967181"
                        y3="2.356038"
                        z3="-0.229268"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.397662"
                        y3="2.220519"
                        z3="-0.681111"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.934617"
                        y3="1.946996"
                        z3="-1.067478"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.305449"
                        y3="2.482403"
                        z3="0.641791"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.65411"
                        y3="2.84697"
                        z3="1.029118"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.335287"
                        y3="2.924783"
                        z3="1.45629"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.082982"
                        y3="2.461661"
                        z3="1.195268"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.372554"
                        y3="-0.826933"
                        z3="0.765029"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.214699"
                        y3="-1.068521"
                        z3="-1.287967"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.904585"
                        y3="-2.55069"
                        z3="-0.182724"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.829043"
                        y3="3.796147"
                        z3="2.015848"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.154861"
                        y3="-4.116367"
                        z3="0.829745"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.004248"
                        y3="-1.971915"
                        z3="0.409738"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.226179"
                        y3="-3.236263"
                        z3="0.929764"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.227034"
                        y3="-6.254767"
                        z3="1.223998"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.774282"
                        y3="0.214219"
                        z3="-0.072535"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.068489"
                        y3="2.691893"
                        z3="0.034925"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.543283"
                        y3="2.739362"
                        z3="-1.628626"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.159675"
                        y3="1.588547"
                        z3="-2.063049"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.443688"
                        y3="3.176023"
                        z3="1.692709"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.117362"
                        y3="3.311154"
                        z3="2.443112"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.553238"
                        y3="0.428214"
                        z3="-1.784377"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.003644"
                        y3="-0.157018"
                        z3="-0.817761"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.505082"
                        y3="-1.597619"
                        z3="1.523941"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.894248"
                        y3="-1.257689"
                        z3="-0.111085"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.761547"
                        y3="-0.025389"
                        z3="1.171332"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.990627"
                        y3="4.859562"
                        z3="2.164272"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.898391"
                        y3="3.280992"
                        z3="2.972924"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.587464"
                        y3="3.409235"
                        z3="1.33589"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.167093"
                        y3="-3.518418"
                        z3="1.379127"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.352122"
                        y3="-5.901278"
                        z3="1.769772"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.948347"
                        y3="-6.452832"
                        z3="0.188916"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.585106"
                        y3="-7.174168"
                        z3="1.679793"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.984762"
                        y3="0.743698"
                        z3="0.460435"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.546639"
                        y3="0.181617"
                        z3="-1.138625"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.712607"
                        y3="0.74403"
                        z3="0.069855"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.022981"
                        y3="-3.003505"
                        z3="-0.771783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" 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 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a44" 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 a52" order="S"/>
                  <bond atomRefs2="a33 a51" 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">4153.3501252478 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">4.485e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.556 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">0.435 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.996 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="-0.66022542"
                                 y3="1.51548093"
                                 z3="-1.74974842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.98627435"
                                 y3="-0.22202251"
                                 z3="0.3304543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.11100979"
                                 y3="1.47178823"
                                 z3="-3.08576353">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.83862283"
                                 y3="2.31567739"
                                 z3="-1.4741311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.5208693"
                                 y3="3.67498308"
                                 z3="1.44847474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.5058769"
                                 y3="0.52653685"
                                 z3="1.46486915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.73109462"
                                 y3="-1.35063936"
                                 z3="-0.20374351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.67865714"
                                 y3="1.44220018"
                                 z3="1.42794631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.911746"
                                 y3="-0.98764295"
                                 z3="-1.72914585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.31190339"
                                 y3="-5.335007"
                                 z3="1.31212975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-4.98363256"
                                 y3="-1.08969559"
                                 z3="0.4642772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.82750259"
                                 y3="0.84923638"
                                 z3="-0.90499276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.08953531"
                                 y3="-0.01587169"
                                 z3="-1.27042009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-0.68827408"
                                 y3="-2.24169192"
                                 z3="-0.75294633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-1.9978536"
                                 y3="-3.78465138"
                                 z3="0.27541056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-2.84571078"
                                 y3="-1.62350699"
                                 z3="-0.14258499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.62533316"
                                 y3="1.99733725"
                                 z3="-0.62682748">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.96718121"
                                 y3="2.3560381"
                                 z3="-0.2292683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.39766215"
                                 y3="2.22051877"
                                 z3="-0.68111099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.93461655"
                                 y3="1.94699562"
                                 z3="-1.06747783">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.30544909"
                                 y3="2.48240297"
                                 z3="0.641791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.65411013"
                                 y3="2.84696982"
                                 z3="1.02911757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.33528717"
                                 y3="2.92478323"
                                 z3="1.45629026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.08298154"
                                 y3="2.46166122"
                                 z3="1.19526753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.37255352"
                                 y3="-0.8269332"
                                 z3="0.76502884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.21469935"
                                 y3="-1.06852097"
                                 z3="-1.28796724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.90458539"
                                 y3="-2.5506898"
                                 z3="-0.18272439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.82904337"
                                 y3="3.7961471"
                                 z3="2.01584802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.15486136"
                                 y3="-4.11636715"
                                 z3="0.82974486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.00424775"
                                 y3="-1.9719148"
                                 z3="0.40973768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.22617871"
                                 y3="-3.23626293"
                                 z3="0.92976401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.22703441"
                                 y3="-6.25476677"
                                 z3="1.22399842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.77428185"
                                 y3="0.21421922"
                                 z3="-0.0725347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.06848911"
                                 y3="2.69189306"
                                 z3="0.03492533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.54328313"
                                 y3="2.73936232"
                                 z3="-1.62862614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.1596748"
                                 y3="1.58854662"
                                 z3="-2.06304852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.44368768"
                                 y3="3.17602333"
                                 z3="1.69270867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.11736171"
                                 y3="3.3111539"
                                 z3="2.44311241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.55323802"
                                 y3="0.4282144"
                                 z3="-1.78437727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.00364401"
                                 y3="-0.15701771"
                                 z3="-0.81776095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.50508173"
                                 y3="-1.59761864"
                                 z3="1.52394102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.89424761"
                                 y3="-1.25768936"
                                 z3="-0.11108526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.76154743"
                                 y3="-0.02538879"
                                 z3="1.17133237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.99062697"
                                 y3="4.85956192"
                                 z3="2.16427156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.89839083"
                                 y3="3.28099182"
                                 z3="2.97292436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.58746427"
                                 y3="3.40923548"
                                 z3="1.33589024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.16709322"
                                 y3="-3.51841762"
                                 z3="1.37912657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.35212163"
                                 y3="-5.90127814"
                                 z3="1.76977224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.94834676"
                                 y3="-6.45283228"
                                 z3="0.1889159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.58510567"
                                 y3="-7.17416794"
                                 z3="1.67979278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.98476153"
                                 y3="0.7436977"
                                 z3="0.46043507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.54663909"
                                 y3="0.18161707"
                                 z3="-1.13862543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.71260663"
                                 y3="0.74402983"
                                 z3="0.06985532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.02298136"
                                 y3="-3.00350494"
                                 z3="-0.77178268">
                              <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 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" 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 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a44" 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 a52" order="S"/>
                           <bond atomRefs2="a33 a51" 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="-0.660225"
                        y3="1.515481"
                        z3="-1.749748"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.986274"
                        y3="-0.222023"
                        z3="0.330454"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.11101"
                        y3="1.471788"
                        z3="-3.085764"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.838623"
                        y3="2.315677"
                        z3="-1.474131"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.520869"
                        y3="3.674983"
                        z3="1.448475"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.505877"
                        y3="0.526537"
                        z3="1.464869"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.731095"
                        y3="-1.350639"
                        z3="-0.203744"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.678657"
                        y3="1.4422"
                        z3="1.427946"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.911746"
                        y3="-0.987643"
                        z3="-1.729146"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.311903"
                        y3="-5.335007"
                        z3="1.31213"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-4.983633"
                        y3="-1.089696"
                        z3="0.464277"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.827503"
                        y3="0.849236"
                        z3="-0.904993"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.089535"
                        y3="-0.015872"
                        z3="-1.27042"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-0.688274"
                        y3="-2.241692"
                        z3="-0.752946"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-1.997854"
                        y3="-3.784651"
                        z3="0.275411"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-2.845711"
                        y3="-1.623507"
                        z3="-0.142585"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.625333"
                        y3="1.997337"
                        z3="-0.626827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.967181"
                        y3="2.356038"
                        z3="-0.229268"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.397662"
                        y3="2.220519"
                        z3="-0.681111"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.934617"
                        y3="1.946996"
                        z3="-1.067478"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.305449"
                        y3="2.482403"
                        z3="0.641791"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.65411"
                        y3="2.84697"
                        z3="1.029118"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.335287"
                        y3="2.924783"
                        z3="1.45629"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.082982"
                        y3="2.461661"
                        z3="1.195268"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.372554"
                        y3="-0.826933"
                        z3="0.765029"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.214699"
                        y3="-1.068521"
                        z3="-1.287967"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.904585"
                        y3="-2.55069"
                        z3="-0.182724"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.829043"
                        y3="3.796147"
                        z3="2.015848"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.154861"
                        y3="-4.116367"
                        z3="0.829745"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.004248"
                        y3="-1.971915"
                        z3="0.409738"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.226179"
                        y3="-3.236263"
                        z3="0.929764"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.227034"
                        y3="-6.254767"
                        z3="1.223998"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.774282"
                        y3="0.214219"
                        z3="-0.072535"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.068489"
                        y3="2.691893"
                        z3="0.034925"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.543283"
                        y3="2.739362"
                        z3="-1.628626"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.159675"
                        y3="1.588547"
                        z3="-2.063049"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.443688"
                        y3="3.176023"
                        z3="1.692709"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.117362"
                        y3="3.311154"
                        z3="2.443112"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.553238"
                        y3="0.428214"
                        z3="-1.784377"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.003644"
                        y3="-0.157018"
                        z3="-0.817761"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.505082"
                        y3="-1.597619"
                        z3="1.523941"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.894248"
                        y3="-1.257689"
                        z3="-0.111085"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.761547"
                        y3="-0.025389"
                        z3="1.171332"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.990627"
                        y3="4.859562"
                        z3="2.164272"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.898391"
                        y3="3.280992"
                        z3="2.972924"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.587464"
                        y3="3.409235"
                        z3="1.33589"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.167093"
                        y3="-3.518418"
                        z3="1.379127"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.352122"
                        y3="-5.901278"
                        z3="1.769772"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.948347"
                        y3="-6.452832"
                        z3="0.188916"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.585106"
                        y3="-7.174168"
                        z3="1.679793"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.984762"
                        y3="0.743698"
                        z3="0.460435"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.546639"
                        y3="0.181617"
                        z3="-1.138625"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.712607"
                        y3="0.74403"
                        z3="0.069855"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.022981"
                        y3="-3.003505"
                        z3="-0.771783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" 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 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a44" 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 a52" order="S"/>
                  <bond atomRefs2="a33 a51" 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! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2022</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3248.3601</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1514.7234</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2407.87523377</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4153.35012525</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6561.22535902</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11569.03024106</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5007.80488204</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05657433</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4807.50192063</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2399.62668686</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00343743</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">131.000382321962</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">131.000382321962</scalar>
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                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-185.890913208531</scalar>
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25.2136 25.3572 25.5397 25.5622 25.6332 25.8605 25.9847 26.0820 26.2258 26.3475 26.5435 26.6965 26.7596 26.8529 26.9861 27.1365 27.2171 27.3402 27.4527 27.5111 27.6411 27.8508 27.9783 28.0041 28.0872 28.2193 28.2892 28.3433 28.4925 28.6180 28.7376 28.7908 29.1019 29.2473 29.3799 29.5287 29.5890 29.6645 29.8576 29.9612 30.1025 30.2375 30.3493 30.4209 30.4924 30.5959 30.8402 30.8774 31.1455 31.2780 31.3563 31.4148 31.6184 31.8167 31.9788 32.0250 32.0835 32.2890 32.3884 32.4340 32.4963 32.6277 32.9042 32.9544 33.0264 33.1606 33.4165 33.4908 33.5832 33.6562 33.8354 33.9320 34.0989 34.2022 34.3248 34.5624 34.6632 34.8409 34.9398 35.0678 35.1393 35.5941 35.6443 35.8632 35.9735 36.0793 36.1968 36.4257 36.5307 36.6175 36.8727 37.0362 37.2567 37.3228 37.5294 37.5657 37.7091 37.8935 37.9830 38.1526 38.3270 38.4657 38.5566 38.7264 38.7675 38.8533 38.9999 39.0573 39.1890 39.3600 39.5575 39.6143 39.7330 39.9397 40.0608 40.1310 40.2750 40.3389 40.3985 40.5830 40.7233 40.8122 40.9124 41.0806 41.1668 41.2992 41.3921 41.4163 41.6193 41.6651 41.8524 41.8733 41.9497 42.1509 42.2255 42.2598 42.4017 42.5999 42.6660 42.8172 42.8419 42.9947 43.1249 43.1812 43.2808 43.4174 43.6919 43.7717 43.8113 44.0788 44.1822 44.2221 44.3128 44.3821 44.7190 44.7610 44.7892 44.8753 45.0195 45.1604 45.2164 45.4103 45.5421 45.5868 45.8832 45.9562 46.0721 46.2832 46.3042 46.4590 46.6053 46.6986 46.7984 46.8254 46.8607 47.0773 47.1592 47.4482 47.5376 47.7102 47.8132 47.9647 48.1949 48.2437 48.4351 48.5448 48.8291 48.9042 49.1118 49.2193 49.2947 49.3923 49.4791 49.7482 50.0099 50.0605 50.1557 50.4314 50.7526 50.9047 51.2357 51.3476 51.4968 51.8286 51.8557 52.1127 52.2078 52.3719 52.4289 52.5029 52.7178 52.9076 53.1217 53.3095 53.3817 53.4292 53.6804 53.7500 53.9570 54.0484 54.1178 54.3001 54.6893 54.8569 55.2200 55.2961 55.6359 55.6593 55.9076 56.0452 56.1533 56.6395 56.7358 56.8072 56.9796 57.2454 57.2961 57.4365 57.5265 57.7144 58.0374 58.1178 58.2153 58.2935 58.5226 58.9041 59.1413 59.2511 59.4492 59.7884 59.9582 60.0635 60.1592 60.1716 60.3993 60.7541 60.9482 61.1726 61.5269 61.6160 61.7348 61.8639 61.9582 62.1607 62.2082 62.4268 62.6177 62.8501 62.9813 63.0353 63.2397 63.5091 63.7347 63.9899 64.1583 64.2846 64.4393 64.7044 64.8974 65.0319 65.2397 65.4150 65.7259 65.9742 66.1123 66.4651 66.5817 66.8750 66.9599 67.1016 67.2292 67.5475 67.6617 67.8031 67.8652 67.9394 68.1622 68.1717 68.5398 68.6830 68.8379 68.8898 69.2179 69.2761 69.4036 69.5249 69.7280 69.9192 70.0846 70.2195 70.6361 70.7694 70.8977 71.2723 71.5563 71.9641 72.0431 72.0874 72.2648 72.4025 72.5159 72.5771 72.9677 73.1585 73.3081 73.5842 73.7731 74.0292 74.1630 74.3016 74.5598 74.6448 75.2820 75.4648 75.6807 75.7440 76.0287 76.2179 76.3938 76.5704 76.6560 76.8041 76.8656 77.4211 77.7525 77.9083 77.9912 78.1121 78.1409 78.3132 78.4692 78.6345 78.6837 78.7351 78.9403 79.0845 79.1776 79.2205 79.4915 79.6599 79.7850 79.8877 80.0990 80.1542 80.2006 80.3768 80.4331 80.5481 80.7196 80.9019 81.0501 81.1870 81.2393 81.3111 81.4229 81.6564 81.7455 81.9589 82.0278 82.1562 82.1595 82.3856 82.4944 82.5038 82.6581 82.7218 82.8819 83.1065 83.1523 83.2306 83.2492 83.4954 83.6517 83.6910 83.7700 83.8856 83.8913 84.0641 84.2166 84.3282 84.3721 84.5407 84.6293 84.7967 84.8582 84.9585 85.0814 85.1905 85.3287 85.4842 85.5007 85.6562 85.9029 85.9796 86.0725 86.1616 86.3287 86.3451 86.4999 86.6664 86.7148 86.8442 86.9978 87.0741 87.1529 87.3075 87.3504 87.5027 87.5725 87.6722 87.8528 87.9999 88.0516 88.3096 88.3564 88.4243 88.4926 88.5434 88.6854 88.7122 88.8902 89.0587 89.1902 89.2933 89.5936 89.7823 89.8692 90.0435 90.1734 90.2502 90.5054 90.6047 90.6706 90.7875 90.8972 91.2824 91.3836 91.6351 91.8266 91.9054 91.9094 92.2047 92.2632 92.3872 92.4696 92.5306 92.5697 92.6807 92.7431 92.8109 92.9089 93.1107 93.1809 93.3675 93.4990 93.6362 93.8127 93.8613 94.1065 94.2456 94.2961 94.4006 94.6030 94.8058 94.8858 94.9791 95.1459 95.2579 95.3424 95.5952 95.6469 95.7342 95.8578 95.8675 96.2204 96.2857 96.4384 96.4809 96.7554 96.9437 97.0087 97.1619 97.2981 97.4440 97.4883 97.7263 97.7647 97.9163 98.0313 98.1415 98.2466 98.3723 98.4692 98.5501 98.6273 98.7557 99.0450 99.1621 99.3712 99.4434 99.5105 99.7219 99.8793 99.9472 100.2935 100.3384 100.5488 100.7275 100.8229 101.1179 101.1638 101.2960 101.4982 101.6349 101.9460 102.0110 102.1520 102.3346 102.4507 102.7887 102.8695 103.0259 103.1617 103.2286 103.4598 103.6216 103.7260 103.9908 104.0324 104.3440 104.4586 104.6166 104.8028 104.9740 105.2305 105.3399 105.3828 105.5755 105.9400 106.1591 106.3535 106.4837 106.5708 106.6722 106.9205 106.9735 107.0704 107.3037 107.3481 107.5201 107.5905 107.9387 108.2504 108.3831 108.5338 108.7786 109.1194 109.2580 109.3858 109.5101 109.5311 109.9420 110.2023 110.3962 110.4605 110.5754 110.7876 111.0168 111.0888 111.1401 111.2309 111.4175 111.5931 111.7283 111.7674 112.1135 112.1717 112.2785 112.3578 112.4978 112.5403 112.7882 112.8850 112.9538 113.3386 113.4004 113.6868 113.7922 114.0549 114.2138 114.3050 114.4563 114.4617 114.5406 114.8285 114.8967 115.1292 115.2139 115.4193 115.6116 115.7288 115.7457 115.8335 116.2408 116.3907 116.4969 116.6781 116.7513 116.9490 117.2626 117.4572 117.5376 117.7208 117.7558 117.8719 118.0997 118.1706 118.3098 118.3979 118.4770 118.7278 118.9459 119.2151 119.3148 119.5449 119.7768 120.0292 120.1289 120.2456 120.3277 120.7431 121.2092 121.4261 121.5158 121.8173 121.9451 122.1703 122.3434 122.6502 122.8209 123.1080 123.2175 123.7559 123.8312 124.1369 124.3623 124.6020 124.8694 124.9734 125.0782 125.5427 125.6962 125.8743 126.1581 126.2434 126.4906 126.6071 126.7933 127.1296 127.2936 127.6714 127.7736 127.8647 128.0701 128.3052 128.6671 128.7560 129.0451 129.1276 129.3792 129.4875 129.8165 129.9102 130.0802 130.5904 130.6650 130.7703 131.1693 131.3467 132.0759 132.4602 132.6567 132.7894 133.3108 133.3334 133.6803 133.6986 133.7473 134.1276 134.4187 135.1864 135.3824 135.5627 135.7635 135.8603 136.2509 136.6470 136.7090 136.7919 137.0110 137.4884 137.7649 137.9134 138.1220 138.2958 138.7976 138.9144 139.0552 139.4300 139.4932 139.7092 140.0283 140.1258 140.2916 140.5013 140.7786 141.1520 141.1861 141.2680 141.4102 141.5450 141.6044 141.7392 141.9538 142.0817 142.1213 142.2101 142.2302 142.2904 142.3922 142.4549 142.4867 142.5888 142.6252 142.6735 142.8356 142.9663 143.0715 143.2868 143.4378 143.4750 143.6241 143.6679 143.8167 143.8944 144.1378 144.2315 144.2763 144.3608 144.4001 144.7027 144.7591 144.9634 145.0206 145.0497 145.1370 145.5335 145.9844 146.1107 146.2410 146.2930 146.4669 146.5884 146.7576 146.8741 147.0419 147.1167 147.3060 147.3314 147.3985 147.5825 147.8296 148.0732 148.2861 148.4069 148.6559 148.7982 148.8952 149.0618 149.1419 149.4354 149.4541 149.6563 150.0534 150.2598 150.3672 150.6460 150.9591 151.3833 151.8348 151.9878 152.0556 152.4147 152.5315 152.7375 152.8553 153.1606 153.1886 153.3698 153.5707 153.6722 153.6959 153.8075 154.0220 154.2492 154.4913 154.8020 154.9760 155.0245 155.0413 155.1290 155.5717 155.6895 155.8426 155.9655 156.0984 156.2667 156.4185 156.6467 156.8953 156.9649 157.4392 157.5169 158.0143 158.4257 158.5710 158.9396 159.6900 160.3844 160.9248 161.1915 161.4387 162.0816 162.4674 162.8697 163.6062 163.8295 164.0507 164.1455 164.3014 164.8312 165.4992 166.1220 166.5354 167.3633 168.2568 168.2775 168.4306 168.5158 169.3863 170.5904 170.8052 171.0070 172.1875 172.5621 173.3005 173.8119 174.3995 174.6382 174.8248 175.5896 176.3437 176.4562 176.6947 176.8107 177.0797 177.2738 177.4587 178.3252 178.3887 178.6658 179.1220 179.6404 180.2608 181.6420 181.9394 183.4800 184.5974 184.7798 184.8658 184.9819 185.0932 185.4563 185.8584 185.9971 186.0947 186.4761 186.8249 187.0929 187.3686 187.8474 188.5285 188.6567 188.8959 189.3188 189.4215 190.0209 190.5692 190.7114 191.0231 191.2160 191.5096 191.5813 191.9482 192.6842 193.2931 194.9442 195.9184 196.3502 196.6479 197.2774 199.0191 201.0822 201.2225 201.4912 203.4563 203.7272 205.7680 205.9450 206.5738 207.1764 212.7694 214.0978 216.6943 216.7487 259.7076 261.0487 262.9039 264.0699 274.7341 276.3531 615.3278 615.9211 620.2413 630.1399 631.8133 634.5035 635.2654 635.9219 637.1718 640.6777 641.7075 642.2107 644.0717 644.4418 645.6220 645.6901 646.5647 648.3909 656.1378 887.9137 892.7224 893.2671 895.0081 906.7355 1190.8075 1194.5373 1197.0899 1198.5104 1199.9033 1201.3166 1207.5472 1207.9863 1209.6865</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">0.884621 0.832760 -0.487552 -0.507178 -0.264594 -0.532121 -0.541300 -0.420553 -0.463470 -0.291953 -0.291233 -0.235393 -0.196457 -0.139735 -0.427980 -0.427120 -0.132332 -0.121451 -0.006227 0.007094 0.070787 -0.081684 -0.158636 0.415257 -0.271308 0.371185 0.370119 -0.126370 0.413192 0.420224 -0.325659 -0.116520 -0.113258 0.121443 0.133983 0.123994 0.144310 0.150007 0.177946 0.219024 0.151734 0.132386 0.125316 0.135740 0.121472 0.117018 0.145453 0.113737 0.113174 0.131650 0.091258 0.117165 0.138719 0.189317</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">15.1154 15.1672 8.4876 8.5072 8.2646 8.5321 8.5413 8.4206 8.4635 8.2920 8.2912 7.2354 7.1965 7.1397 7.4280 7.4271 6.1323 6.1215 6.0062 5.9929 5.9292 6.0817 6.1586 5.5847 6.2713 5.6288 5.6299 6.1264 5.5868 5.5798 6.3257 6.1165 6.1133 0.8786 0.8660 0.8760 0.8557 0.8500 0.8221 0.7810 0.8483 0.8676 0.8747 0.8643 0.8785 0.8830 0.8545 0.8863 0.8868 0.8683 0.9087 0.8828 0.8613 0.8107</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">0.8846 0.8328 -0.4876 -0.5072 -0.2646 -0.5321 -0.5413 -0.4206 -0.4635 -0.2920 -0.2912 -0.2354 -0.1965 -0.1397 -0.4280 -0.4271 -0.1323 -0.1215 -0.0062 0.0071 0.0708 -0.0817 -0.1586 0.4153 -0.2713 0.3712 0.3701 -0.1264 0.4132 0.4202 -0.3257 -0.1165 -0.1133 0.1214 0.1340 0.1240 0.1443 0.1500 0.1779 0.2190 0.1517 0.1324 0.1253 0.1357 0.1215 0.1170 0.1455 0.1137 0.1132 0.1317 0.0913 0.1172 0.1387 0.1893</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">5.8189 5.8230 2.0150 1.9829 2.1421 1.9269 1.9378 2.0781 2.0505 2.1305 2.1414 3.0158 3.0982 3.1807 2.9658 2.9694 3.7971 3.6590 3.8706 3.7806 3.7032 3.8886 4.0402 4.1422 3.8637 4.4002 4.2466 3.8601 4.0281 3.9901 3.9319 3.8491 3.8468 1.0086 0.9954 1.0448 1.0055 1.0048 1.0209 1.0516 1.0122 1.0293 1.0059 0.9941 0.9937 0.9904 1.0164 0.9955 0.9957 0.9937 1.0030 0.9943 0.9964 1.0190</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">5.8189 5.8230 2.0150 1.9829 2.1421 1.9269 1.9378 2.0781 2.0505 2.1305 2.1414 3.0158 3.0982 3.1807 2.9658 2.9694 3.7971 3.6590 3.8706 3.7806 3.7032 3.8886 4.0402 4.1422 3.8637 4.4002 4.2466 3.8601 4.0281 3.9901 3.9319 3.8491 3.8468 1.0086 0.9954 1.0448 1.0055 1.0048 1.0209 1.0516 1.0122 1.0293 1.0059 0.9941 0.9937 0.9904 1.0164 0.9955 0.9957 0.9937 1.0030 0.9943 0.9964 1.0190</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="55">1.8812 1.8344 1.0020 0.9309 1.8101 1.8421 1.0998 0.9243 1.2409 0.8649 1.9391 1.9376 1.1982 0.8695 1.2039 0.8687 0.8871 0.9632 1.1532 0.8805 1.1531 1.1097 0.9332 1.5041 1.3360 1.4399 1.2971 1.3833 1.3212 0.9247 1.3282 1.3588 1.0178 0.9938 0.9777 1.4431 0.8814 1.4388 0.9961 0.9755 0.9550 0.9503 0.9461 0.9793 0.9789 0.9784 1.3775 1.3936 0.9771 0.9781 0.9783 0.9816 0.9737 0.9834 0.9823</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">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 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">-0.034670745</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2407.909904514861</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-6.64890 4.04470 -2.60420 -1.62057 1.92748 0.30691 10.08578 -8.38530 1.70048</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.12533</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.94395</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
