<?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="-0.11377"
                        y3="0.224194"
                        z3="-1.595528"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.49514"
                        y3="2.901726"
                        z3="-0.516658"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.65881"
                        y3="-0.283997"
                        z3="-2.708664"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.100024"
                        y3="1.266074"
                        z3="-1.82092"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.110717"
                        y3="3.249357"
                        z3="0.643371"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.819289"
                        y3="3.177327"
                        z3="0.87892"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.326126"
                        y3="3.567957"
                        z3="-1.081734"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.721589"
                        y3="1.174614"
                        z3="1.222489"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.781581"
                        y3="-2.40893"
                        z3="-0.605702"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.995551"
                        y3="-5.106098"
                        z3="1.734475"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.291372"
                        y3="-0.861436"
                        z3="-0.114618"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.414305"
                        y3="1.247481"
                        z3="-0.663548"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-0.982972"
                        y3="-1.011374"
                        z3="-0.911178"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-1.25631"
                        y3="-3.088181"
                        z3="0.084955"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-3.118027"
                        y3="-4.099683"
                        z3="0.905464"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-3.273181"
                        y3="-1.936515"
                        z3="-0.025952"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.00151"
                        y3="0.774082"
                        z3="-0.334696"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.245889"
                        y3="0.883546"
                        z3="0.513105"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.702172"
                        y3="0.521808"
                        z3="0.388805"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.33474"
                        y3="0.41697"
                        z3="-0.42786"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.547125"
                        y3="1.617269"
                        z3="0.678777"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.796544"
                        y3="1.71653"
                        z3="1.527238"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.462077"
                        y3="2.086457"
                        z3="1.607273"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.893002"
                        y3="1.971208"
                        z3="0.861278"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.888035"
                        y3="3.273388"
                        z3="-1.541564"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.404793"
                        y3="-2.178516"
                        z3="-0.491009"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.613207"
                        y3="-3.026268"
                        z3="0.326672"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.451879"
                        y3="3.724944"
                        z3="0.813512"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.420071"
                        y3="-4.068037"
                        z3="1.151817"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.579442"
                        y3="-1.922667"
                        z3="0.223436"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.228502"
                        y3="-2.985795"
                        z3="0.826032"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.197219"
                        y3="-6.232208"
                        z3="2.091942"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.632171"
                        y3="0.255976"
                        z3="-0.707424"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.809197"
                        y3="-0.5337"
                        z3="0.143361"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.21788"
                        y3="0.673582"
                        z3="1.334557"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.675381"
                        y3="-0.221737"
                        z3="-1.232107"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.489771"
                        y3="2.08709"
                        z3="2.270664"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.136145"
                        y3="2.738486"
                        z3="2.406442"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.099553"
                        y3="0.989318"
                        z3="-1.595499"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.982165"
                        y3="-0.868003"
                        z3="-0.699975"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.69979"
                        y3="2.924306"
                        z3="-2.554907"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.776987"
                        y3="2.795773"
                        z3="-1.13883"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.013827"
                        y3="4.354925"
                        z3="-1.547845"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.144914"
                        y3="3.191407"
                        z3="0.163238"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.430951"
                        y3="4.773147"
                        z3="0.533206"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.774376"
                        y3="3.630286"
                        z3="1.849755"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.288697"
                        y3="-2.973177"
                        z3="1.031212"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.879081"
                        y3="-6.936087"
                        z3="2.560724"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.416228"
                        y3="-5.963781"
                        z3="2.802281"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.745596"
                        y3="-6.699938"
                        z3="1.217838"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.900418"
                        y3="0.68935"
                        z3="-0.026893"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.15393"
                        y3="-0.009508"
                        z3="-1.650411"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.411528"
                        y3="0.987005"
                        z3="-0.903652"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.806786"
                        y3="-3.942405"
                        z3="0.386914"/>
               </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 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a48" 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">4055.4346965430 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">4.729e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.554 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">0.453 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.013 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="-0.11377"
                                 y3="0.22419437"
                                 z3="-1.59552794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.49513954"
                                 y3="2.90172615"
                                 z3="-0.5166583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.65880964"
                                 y3="-0.28399709"
                                 z3="-2.70866406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.10002357"
                                 y3="1.26607417"
                                 z3="-1.82092016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.1107167"
                                 y3="3.2493569"
                                 z3="0.64337144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.81928871"
                                 y3="3.17732686"
                                 z3="0.87891965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.32612556"
                                 y3="3.56795679"
                                 z3="-1.08173433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.7215894"
                                 y3="1.17461383"
                                 z3="1.22248932">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.78158104"
                                 y3="-2.40893006"
                                 z3="-0.60570165">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.99555079"
                                 y3="-5.10609799"
                                 z3="1.73447536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.29137216"
                                 y3="-0.86143613"
                                 z3="-0.11461778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.41430546"
                                 y3="1.24748105"
                                 z3="-0.66354779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-0.98297181"
                                 y3="-1.01137389"
                                 z3="-0.91117751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.25630965"
                                 y3="-3.0881812"
                                 z3="0.08495544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-3.11802701"
                                 y3="-4.0996833"
                                 z3="0.90546409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-3.27318112"
                                 y3="-1.93651475"
                                 z3="-0.02595218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.00150979"
                                 y3="0.77408165"
                                 z3="-0.33469587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.2458885"
                                 y3="0.8835457"
                                 z3="0.51310521">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.70217153"
                                 y3="0.52180833"
                                 z3="0.38880536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.33474043"
                                 y3="0.41696954"
                                 z3="-0.42785986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.54712497"
                                 y3="1.61726922"
                                 z3="0.67877666">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.79654384"
                                 y3="1.71652977"
                                 z3="1.52723795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.46207709"
                                 y3="2.08645715"
                                 z3="1.60727336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.89300194"
                                 y3="1.97120797"
                                 z3="0.8612779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.88803503"
                                 y3="3.27338759"
                                 z3="-1.54156399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.40479255"
                                 y3="-2.17851573"
                                 z3="-0.49100907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.61320661"
                                 y3="-3.02626799"
                                 z3="0.32667163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.45187886"
                                 y3="3.72494426"
                                 z3="0.81351171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.42007141"
                                 y3="-4.06803743"
                                 z3="1.15181682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.57944248"
                                 y3="-1.92266734"
                                 z3="0.22343634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.22850166"
                                 y3="-2.98579539"
                                 z3="0.82603233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.19721917"
                                 y3="-6.2322075"
                                 z3="2.09194159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.63217061"
                                 y3="0.25597567"
                                 z3="-0.70742387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.8091975"
                                 y3="-0.53369993"
                                 z3="0.14336118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.21788009"
                                 y3="0.67358153"
                                 z3="1.33455667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.67538091"
                                 y3="-0.22173727"
                                 z3="-1.2321072">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.48977086"
                                 y3="2.0870901"
                                 z3="2.27066403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.13614455"
                                 y3="2.73848593"
                                 z3="2.40644211">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.09955334"
                                 y3="0.98931832"
                                 z3="-1.5954985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.98216462"
                                 y3="-0.86800311"
                                 z3="-0.69997503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.69978999"
                                 y3="2.92430629"
                                 z3="-2.55490657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.77698678"
                                 y3="2.79577319"
                                 z3="-1.1388299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.01382662"
                                 y3="4.35492529"
                                 z3="-1.54784461">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.14491429"
                                 y3="3.19140679"
                                 z3="0.16323758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.43095062"
                                 y3="4.7731467"
                                 z3="0.53320566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.77437616"
                                 y3="3.63028611"
                                 z3="1.84975547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.28869743"
                                 y3="-2.97317718"
                                 z3="1.03121208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.87908084"
                                 y3="-6.93608715"
                                 z3="2.5607235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.41622843"
                                 y3="-5.96378142"
                                 z3="2.80228085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.74559625"
                                 y3="-6.69993822"
                                 z3="1.21783822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.90041758"
                                 y3="0.68934992"
                                 z3="-0.02689327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.15392996"
                                 y3="-0.00950811"
                                 z3="-1.65041053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.41152799"
                                 y3="0.98700492"
                                 z3="-0.90365184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.80678641"
                                 y3="-3.94240527"
                                 z3="0.38691394">
                              <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 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a32 a48" 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 "WATER"</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="-0.11377"
                        y3="0.224194"
                        z3="-1.595528"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.49514"
                        y3="2.901726"
                        z3="-0.516658"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.65881"
                        y3="-0.283997"
                        z3="-2.708664"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.100024"
                        y3="1.266074"
                        z3="-1.82092"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.110717"
                        y3="3.249357"
                        z3="0.643371"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.819289"
                        y3="3.177327"
                        z3="0.87892"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.326126"
                        y3="3.567957"
                        z3="-1.081734"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.721589"
                        y3="1.174614"
                        z3="1.222489"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.781581"
                        y3="-2.40893"
                        z3="-0.605702"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.995551"
                        y3="-5.106098"
                        z3="1.734475"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.291372"
                        y3="-0.861436"
                        z3="-0.114618"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.414305"
                        y3="1.247481"
                        z3="-0.663548"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-0.982972"
                        y3="-1.011374"
                        z3="-0.911178"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-1.25631"
                        y3="-3.088181"
                        z3="0.084955"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-3.118027"
                        y3="-4.099683"
                        z3="0.905464"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-3.273181"
                        y3="-1.936515"
                        z3="-0.025952"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.00151"
                        y3="0.774082"
                        z3="-0.334696"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.245889"
                        y3="0.883546"
                        z3="0.513105"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.702172"
                        y3="0.521808"
                        z3="0.388805"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.33474"
                        y3="0.41697"
                        z3="-0.42786"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.547125"
                        y3="1.617269"
                        z3="0.678777"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.796544"
                        y3="1.71653"
                        z3="1.527238"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.462077"
                        y3="2.086457"
                        z3="1.607273"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.893002"
                        y3="1.971208"
                        z3="0.861278"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.888035"
                        y3="3.273388"
                        z3="-1.541564"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.404793"
                        y3="-2.178516"
                        z3="-0.491009"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.613207"
                        y3="-3.026268"
                        z3="0.326672"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.451879"
                        y3="3.724944"
                        z3="0.813512"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.420071"
                        y3="-4.068037"
                        z3="1.151817"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.579442"
                        y3="-1.922667"
                        z3="0.223436"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.228502"
                        y3="-2.985795"
                        z3="0.826032"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.197219"
                        y3="-6.232208"
                        z3="2.091942"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.632171"
                        y3="0.255976"
                        z3="-0.707424"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.809197"
                        y3="-0.5337"
                        z3="0.143361"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.21788"
                        y3="0.673582"
                        z3="1.334557"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.675381"
                        y3="-0.221737"
                        z3="-1.232107"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.489771"
                        y3="2.08709"
                        z3="2.270664"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.136145"
                        y3="2.738486"
                        z3="2.406442"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.099553"
                        y3="0.989318"
                        z3="-1.595499"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.982165"
                        y3="-0.868003"
                        z3="-0.699975"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.69979"
                        y3="2.924306"
                        z3="-2.554907"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.776987"
                        y3="2.795773"
                        z3="-1.13883"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.013827"
                        y3="4.354925"
                        z3="-1.547845"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.144914"
                        y3="3.191407"
                        z3="0.163238"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.430951"
                        y3="4.773147"
                        z3="0.533206"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.774376"
                        y3="3.630286"
                        z3="1.849755"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.288697"
                        y3="-2.973177"
                        z3="1.031212"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.879081"
                        y3="-6.936087"
                        z3="2.560724"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.416228"
                        y3="-5.963781"
                        z3="2.802281"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.745596"
                        y3="-6.699938"
                        z3="1.217838"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.900418"
                        y3="0.68935"
                        z3="-0.026893"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.15393"
                        y3="-0.009508"
                        z3="-1.650411"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.411528"
                        y3="0.987005"
                        z3="-0.903652"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.806786"
                        y3="-3.942405"
                        z3="0.386914"/>
               </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 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a48" 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">78.3550</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 1.5200 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">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3145.8251</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1542.5710</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! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2407.87432271</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4055.43469654</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6463.30901925</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11376.11866934</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4912.80965009</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.07351149</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4807.48328194</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2399.60895923</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00344446</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">131.000266725594</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">131.000266725594</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">262.000533451187</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-185.882689879310</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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25.1310 25.2264 25.4040 25.4441 25.6201 25.7509 25.7877 25.8109 25.9381 26.0269 26.2271 26.4732 26.6104 26.6999 26.8370 26.9780 27.0414 27.2230 27.3028 27.4213 27.5065 27.6570 27.7311 27.8370 27.9494 28.0928 28.1928 28.2436 28.4993 28.6241 28.7430 28.9194 29.0203 29.2012 29.2470 29.3839 29.4501 29.5268 29.7985 29.9134 30.0076 30.0696 30.1076 30.3089 30.4558 30.5589 30.6077 30.6932 30.7760 30.8046 31.0449 31.2434 31.3011 31.5794 31.7029 31.8817 32.0183 32.0902 32.2311 32.2874 32.4545 32.5911 32.8652 32.9164 33.0007 33.1729 33.2501 33.4142 33.4682 33.6582 33.6968 33.8440 33.9228 34.0547 34.1686 34.3357 34.6495 34.7031 34.9683 34.9964 35.1019 35.4641 35.5876 35.6217 35.7300 35.8775 36.0313 36.1538 36.2663 36.4227 36.7012 37.0012 37.1284 37.1826 37.4167 37.4761 37.5774 37.6712 37.8275 38.0283 38.3327 38.4307 38.5379 38.6367 38.6572 38.7491 38.9066 38.9696 39.1026 39.2886 39.4294 39.5587 39.7267 39.8059 39.9477 40.0734 40.2754 40.3509 40.4201 40.5839 40.7001 40.7552 40.9330 41.0787 41.1187 41.3302 41.3864 41.4151 41.5482 41.5801 41.6605 41.7265 41.7981 41.9811 42.0198 42.0673 42.2588 42.3834 42.4389 42.4966 42.6427 42.6670 42.8128 43.0902 43.1568 43.2883 43.5415 43.6652 43.7939 43.8904 43.9185 44.0755 44.2198 44.3863 44.4195 44.4849 44.6495 44.8698 44.9227 45.0894 45.1982 45.4347 45.5016 45.5229 45.6469 45.8530 45.8951 46.0462 46.1025 46.1701 46.2403 46.4661 46.5157 46.5868 46.6986 46.8485 47.0125 47.1841 47.3506 47.5602 47.5956 47.6875 47.8255 48.0547 48.1211 48.2023 48.4638 48.5794 48.8224 48.9065 49.1186 49.2253 49.3991 49.5239 49.6499 49.6782 50.0492 50.1849 50.3482 50.6025 51.0103 51.1196 51.3555 51.5719 51.6549 51.8110 51.9190 52.1110 52.4464 52.5617 52.8238 52.8640 53.0851 53.2988 53.3806 53.4123 53.4597 53.6932 53.8365 53.9161 53.9961 54.1344 54.2866 54.8205 54.9550 55.0997 55.2803 55.4653 55.5926 55.9825 56.0890 56.4949 56.5123 56.7628 56.9744 57.1809 57.2454 57.3118 57.5066 57.7510 57.9394 58.0276 58.1653 58.2072 58.4137 58.5793 58.9530 59.1289 59.2415 59.5409 59.8575 59.9861 60.1766 60.2754 60.4947 60.7825 60.9325 61.2123 61.4282 61.6167 61.7303 61.7605 61.8646 62.0227 62.1920 62.3965 62.6198 62.7060 62.8024 63.1589 63.3749 63.5413 63.8164 63.9745 64.0569 64.2816 64.4620 64.6533 64.7525 64.8378 65.0109 65.2359 65.6889 65.8394 65.9841 66.2168 66.5721 66.7186 66.8020 67.0636 67.1692 67.4002 67.5541 67.7691 67.8151 67.9124 68.0623 68.2742 68.3276 68.5112 68.5524 68.6934 68.8336 69.0976 69.3599 69.5827 69.6857 69.8647 70.1096 70.3198 70.5907 70.6538 70.7631 70.8759 71.5634 71.7707 71.9120 71.9670 72.0819 72.3203 72.4355 72.5161 72.7272 72.7662 73.0973 73.1641 73.5260 74.0105 74.2047 74.2182 74.3564 74.6404 74.7987 75.4113 75.6333 75.7198 75.8396 76.1996 76.3616 76.4106 76.5852 76.6824 76.8608 77.1157 77.2704 77.5744 77.8580 77.9550 78.2281 78.3067 78.3854 78.4868 78.5045 78.5895 78.7768 78.9905 79.0889 79.1307 79.2615 79.3304 79.5490 79.6899 79.8769 80.0658 80.3415 80.4030 80.4505 80.5511 80.6259 80.7567 80.8996 81.0628 81.1561 81.3094 81.3523 81.4198 81.6697 81.8593 81.9694 81.9938 82.0644 82.1725 82.2357 82.3776 82.5140 82.7030 82.7699 82.8279 83.0143 83.0488 83.2573 83.3192 83.5499 83.6004 83.6688 83.7221 83.8382 84.0042 84.1303 84.2070 84.2417 84.2990 84.3946 84.5758 84.5920 84.6413 84.9328 85.0014 85.0524 85.1846 85.3784 85.5360 85.6730 85.8628 85.9801 86.0799 86.2451 86.2702 86.4223 86.4786 86.6263 86.6893 86.8543 86.8879 87.0864 87.1504 87.2781 87.4509 87.4713 87.6160 87.7033 87.8653 87.9849 88.1115 88.2471 88.2802 88.3788 88.4520 88.6382 88.6944 88.7289 88.9264 89.1187 89.1422 89.2103 89.4591 89.6267 89.8405 89.8861 90.1647 90.2012 90.3828 90.6144 90.7130 91.0467 91.2158 91.3700 91.5573 91.6275 91.9575 92.0586 92.1179 92.2712 92.3596 92.4055 92.5101 92.5239 92.7027 92.7366 92.8862 92.9620 93.0430 93.1244 93.1956 93.5433 93.5796 93.8745 93.9636 94.0073 94.1838 94.2909 94.3641 94.5563 94.5754 94.7418 94.8489 94.9867 95.0559 95.2202 95.2618 95.4935 95.6716 95.7627 95.9285 95.9724 96.0828 96.3753 96.5388 96.6131 96.7838 96.8587 96.9884 97.3332 97.4147 97.5055 97.5794 97.7600 97.7869 97.8948 98.0230 98.1165 98.1739 98.3630 98.5515 98.6071 98.7866 98.9327 98.9791 99.1449 99.3749 99.4408 99.7117 99.8552 100.0501 100.0905 100.2151 100.4256 100.5223 100.6199 101.0917 101.1872 101.3300 101.3785 101.7769 101.8102 101.8704 101.9407 102.1955 102.5114 102.7840 102.8317 102.9498 103.1672 103.2210 103.4836 103.5550 103.7134 103.9599 104.0801 104.4132 104.4580 104.5121 104.6416 104.8407 105.0260 105.2028 105.2791 105.4164 105.6684 105.9690 106.3379 106.5490 106.6592 106.6847 106.7977 106.9895 107.0566 107.2886 107.4081 107.5070 107.5216 107.7022 108.2259 108.2577 108.4922 108.5848 108.8623 108.9027 109.2290 109.2701 109.5026 109.5798 110.1352 110.1926 110.2923 110.4523 110.6232 110.8194 111.0632 111.1521 111.2892 111.3772 111.4994 111.6431 111.7521 111.8658 111.9039 112.0157 112.1668 112.3144 112.5614 112.6586 112.8265 112.9580 113.0844 113.2916 113.3890 113.7675 113.8412 114.0856 114.1780 114.2820 114.3293 114.4285 114.5707 114.6825 114.9005 114.9952 115.0855 115.2245 115.4106 115.6285 115.7385 115.9434 116.2800 116.3079 116.5403 116.5814 116.8112 116.8951 117.1599 117.3891 117.5068 117.5617 117.8408 117.8909 118.1004 118.1516 118.3014 118.4398 118.5288 118.6115 118.8197 119.1296 119.3020 119.6071 119.6455 119.9179 119.9618 120.2110 120.2970 120.5227 121.0212 121.2190 121.4717 121.7711 121.8903 122.1847 122.7247 122.8241 123.1110 123.2023 123.7140 123.8083 124.0863 124.2385 124.6069 124.9884 125.1192 125.2451 125.7000 125.7375 125.9300 126.1201 126.2635 126.3319 126.4892 126.6634 126.7930 127.0870 127.2814 127.3944 127.5734 127.8513 128.0061 128.5796 128.7070 128.8146 129.1548 129.2642 129.4481 129.6284 129.8293 130.0144 130.6921 130.7773 130.8307 131.2325 131.6526 131.7745 132.0065 132.4090 132.8036 133.1179 133.3830 133.5763 133.6866 133.7349 134.1516 134.6577 134.8071 135.4476 135.5912 135.7914 136.0269 136.0869 136.8405 136.8891 136.9701 137.1454 137.4529 137.7958 137.9080 138.0547 138.6009 138.7950 138.8814 139.0024 139.4978 139.5751 139.6718 140.0068 140.0199 140.3635 140.4743 140.7710 140.8193 141.2008 141.3591 141.5208 141.5327 141.7047 141.7502 141.8397 141.9758 142.0821 142.1148 142.1546 142.1870 142.3740 142.4303 142.4391 142.5844 142.6366 142.7142 142.8225 142.9023 142.9248 142.9937 143.2009 143.3201 143.4032 143.6816 143.7705 143.8449 143.9854 144.1284 144.2817 144.3119 144.3489 144.6397 144.6496 144.7215 144.9668 145.0606 145.2059 145.4265 145.9500 146.0699 146.2998 146.3160 146.5710 146.6545 146.7250 146.8504 146.8998 147.1381 147.2303 147.3164 147.3485 147.5064 147.5775 147.7510 147.7803 148.0849 148.3465 148.4189 148.6606 148.9349 149.0750 149.1596 149.3363 149.5964 150.1546 150.3289 150.4804 150.6987 151.2636 151.4549 151.6701 151.8639 151.9412 152.1967 152.4228 152.4845 152.5766 152.8139 153.0235 153.2372 153.3232 153.4829 153.5384 153.7926 153.9931 154.0038 154.1917 154.4298 154.8895 154.9378 155.0344 155.1898 155.2079 155.4819 155.6399 155.8375 155.9804 156.0777 156.2784 156.3530 156.6246 156.9010 157.3108 157.7287 158.1805 158.3628 158.7287 158.8392 159.6601 160.2017 160.8234 161.3116 161.8389 162.1382 162.3836 162.5638 163.6439 163.7573 164.0398 164.0989 164.1101 164.7575 165.4739 166.0433 166.5290 167.3195 167.4541 168.2219 168.2658 168.4514 169.1851 170.4487 170.6846 170.8931 172.0923 172.6069 173.1430 173.7493 174.1166 174.5558 175.3093 175.4136 176.2973 176.5169 176.6634 176.8896 177.1889 177.2798 177.3734 178.1853 178.4358 178.8758 179.0393 179.6265 180.2353 181.4908 181.7086 183.4339 184.5012 184.6456 184.8131 184.8627 184.9017 185.0586 185.5793 185.9247 186.0789 186.3498 186.7456 186.8014 187.2885 187.8476 188.1230 188.4788 188.7166 188.9425 189.4024 189.7878 190.1973 190.5074 191.0494 191.0987 191.4234 191.5551 192.3002 192.6335 193.0701 194.8281 195.5062 195.5995 196.0253 197.0774 198.8173 201.0754 201.1545 201.4243 203.2689 204.1533 205.7624 205.8960 206.5256 207.1685 212.8459 214.1191 214.3403 216.6588 260.3915 261.2650 263.3886 263.8164 273.6284 276.0572 612.5702 615.2822 619.6517 630.1061 631.4724 634.5151 635.1478 635.9268 637.0511 640.3077 641.5981 642.1573 643.3027 644.0806 645.6614 645.7294 646.5525 648.3118 656.2402 887.8196 891.8424 893.1846 895.0810 906.7236 1189.6803 1194.4630 1196.6158 1198.4205 1199.2002 1201.2066 1207.8726 1208.0433 1209.6847</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">0.888725 0.828966 -0.504217 -0.515872 -0.267487 -0.556120 -0.546455 -0.437737 -0.488291 -0.300774 -0.300512 -0.220999 -0.200665 -0.136486 -0.426006 -0.426404 -0.136871 -0.067963 -0.033198 0.006272 0.064449 -0.103683 -0.172549 0.427439 -0.226504 0.385274 0.370483 -0.127157 0.420620 0.425753 -0.327429 -0.114189 -0.118161 0.134771 0.126717 0.130561 0.150696 0.152052 0.172588 0.220198 0.141353 0.136777 0.138247 0.114933 0.137263 0.126956 0.146491 0.132679 0.114174 0.114339 0.096579 0.115289 0.143154 0.191931</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">15.1113 15.1710 8.5042 8.5159 8.2675 8.5561 8.5465 8.4377 8.4883 8.3008 8.3005 7.2210 7.2007 7.1365 7.4260 7.4264 6.1369 6.0680 6.0332 5.9937 5.9356 6.1037 6.1725 5.5726 6.2265 5.6147 5.6295 6.1272 5.5794 5.5742 6.3274 6.1142 6.1182 0.8652 0.8733 0.8694 0.8493 0.8479 0.8274 0.7798 0.8586 0.8632 0.8618 0.8851 0.8627 0.8730 0.8535 0.8673 0.8858 0.8857 0.9034 0.8847 0.8568 0.8081</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">0.8887 0.8290 -0.5042 -0.5159 -0.2675 -0.5561 -0.5465 -0.4377 -0.4883 -0.3008 -0.3005 -0.2210 -0.2007 -0.1365 -0.4260 -0.4264 -0.1369 -0.0680 -0.0332 0.0063 0.0644 -0.1037 -0.1725 0.4274 -0.2265 0.3853 0.3705 -0.1272 0.4206 0.4258 -0.3274 -0.1142 -0.1182 0.1348 0.1267 0.1306 0.1507 0.1521 0.1726 0.2202 0.1414 0.1368 0.1382 0.1149 0.1373 0.1270 0.1465 0.1327 0.1142 0.1143 0.0966 0.1153 0.1432 0.1919</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">5.8077 5.7197 1.9935 1.9705 2.1378 1.9012 1.8963 2.0547 2.0260 2.1200 2.1318 2.9944 3.0914 3.1831 2.9676 2.9752 3.8111 3.6467 3.8901 3.8364 3.7342 3.9246 4.0549 4.1114 3.8904 4.3995 4.2497 3.8568 4.0161 3.9799 3.9352 3.8456 3.8399 0.9962 1.0090 1.0388 1.0060 1.0034 1.0185 1.0540 1.0034 1.0106 1.0078 0.9908 0.9942 0.9920 1.0164 0.9933 0.9955 0.9954 1.0071 0.9949 0.9959 1.0172</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">5.8077 5.7197 1.9935 1.9705 2.1378 1.9012 1.8963 2.0547 2.0260 2.1200 2.1318 2.9944 3.0914 3.1831 2.9676 2.9752 3.8111 3.6467 3.8901 3.8364 3.7342 3.9246 4.0549 4.1114 3.8904 4.3995 4.2497 3.8568 4.0161 3.9799 3.9352 3.8456 3.8399 0.9962 1.0090 1.0388 1.0060 1.0034 1.0185 1.0540 1.0034 1.0106 1.0078 0.9908 0.9942 0.9920 1.0164 0.9933 0.9955 0.9954 1.0071 0.9949 0.9959 1.0172</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="56">1.8638 1.8251 1.0080 0.9375 1.7692 1.7815 1.0677 0.9366 1.2334 0.8600 1.9081 1.9367 1.1882 0.8659 1.1936 0.8659 0.9014 0.9593 1.1491 0.8759 1.1606 1.1098 0.9310 1.5069 1.3363 1.4391 1.2972 0.1072 1.3947 1.3277 0.9002 1.3691 1.3455 0.9962 1.0218 0.9540 1.4376 0.8833 1.4520 0.9832 0.9774 0.9511 0.9603 0.9545 0.9765 0.9794 0.9793 1.3755 1.3954 0.9774 0.9809 0.9783 0.9786 0.9753 0.9824 0.9802</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="56">0 2 0 3 0 12 0 16 1 5 1 6 1 11 1 24 4 23 4 27 7 23 8 25 9 28 9 31 10 29 10 32 11 18 11 38 12 25 12 39 13 25 13 26 13 53 14 26 14 28 15 26 15 29 15 39 16 19 16 20 17 18 17 19 17 21 18 33 18 34 19 35 20 22 20 23 21 22 21 36 22 37 24 40 24 41 24 42 27 43 27 44 27 45 28 30 29 30 30 46 31 47 31 48 31 49 32 50 32 51 32 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.032338621</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2407.906661326008</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.35818 -0.20297 0.15521 1.50940 -2.63654 -1.12714 5.45631 -4.24527 1.21104</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.66167</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.22364</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
