<?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="-0.44195"
                        y3="1.849148"
                        z3="1.27791"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.193685"
                        y3="-0.075854"
                        z3="-0.206154"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.654819"
                        y3="2.599217"
                        z3="1.009278"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.32949"
                        y3="2.130328"
                        z3="2.467981"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.856975"
                        y3="2.992698"
                        z3="-2.311111"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.634527"
                        y3="-0.27921"
                        z3="-0.280116"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.384449"
                        y3="-0.34514"
                        z3="-1.386056"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.970849"
                        y3="0.914502"
                        z3="-1.492237"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.113618"
                        y3="-0.639077"
                        z3="1.622715"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.48736"
                        y3="-5.379096"
                        z3="0.085508"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.05593"
                        y3="-1.029136"
                        z3="0.483058"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.848447"
                        y3="1.480428"
                        z3="0.256023"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-0.943757"
                        y3="0.265999"
                        z3="1.303891"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-0.614626"
                        y3="-2.028578"
                        z3="1.206436"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-2.048613"
                        y3="-3.702398"
                        z3="0.655509"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-2.846442"
                        y3="-1.490746"
                        z3="0.839437"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.627886"
                        y3="1.981055"
                        z3="-0.13202"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.859111"
                        y3="2.251595"
                        z3="-0.980294"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.337479"
                        y3="2.401082"
                        z3="-0.749974"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.990945"
                        y3="2.066171"
                        z3="0.089967"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.091305"
                        y3="2.097778"
                        z3="-1.415259"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.332233"
                        y3="2.361921"
                        z3="-2.257227"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.963659"
                        y3="2.300237"
                        z3="-2.473314"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.360832"
                        y3="1.927096"
                        z3="-1.718404"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.585036"
                        y3="-1.028734"
                        z3="1.154052"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.069071"
                        y3="-0.781976"
                        z3="1.3981"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.899571"
                        y3="-2.411444"
                        z3="0.886035"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.231259"
                        y3="2.945501"
                        z3="-2.704418"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.272402"
                        y3="-4.101736"
                        z3="0.341093"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.071123"
                        y3="-1.906027"
                        z3="0.531473"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.355975"
                        y3="-3.234412"
                        z3="0.262268"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.389353"
                        y3="-6.285578"
                        z3="0.138498"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.777402"
                        y3="0.343031"
                        z3="0.751688"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.531284"
                        y3="3.399371"
                        z3="-0.355408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.8727"
                        y3="2.342881"
                        z3="-1.700739"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.387576"
                        y3="1.995544"
                        z3="1.093039"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.993142"
                        y3="2.501039"
                        z3="-3.103455"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.580925"
                        y3="2.389815"
                        z3="-3.481284"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.579232"
                        y3="1.872903"
                        z3="0.837948"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.91518"
                        y3="0.053574"
                        z3="1.036293"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.804494"
                        y3="-2.076848"
                        z3="0.954271"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.512049"
                        y3="-0.886359"
                        z3="1.251071"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.088063"
                        y3="-0.721751"
                        z3="2.069043"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.416126"
                        y3="2.138954"
                        z3="-3.411116"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.436677"
                        y3="3.898045"
                        z3="-3.181845"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.883703"
                        y3="2.830013"
                        z3="-1.840596"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.349954"
                        y3="-3.571866"
                        z3="0.007582"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.799124"
                        y3="-7.257023"
                        z3="-0.125662"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.95673"
                        y3="-6.338581"
                        z3="1.137718"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.610523"
                        y3="-6.019195"
                        z3="-0.576229"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.734032"
                        y3="0.854814"
                        z3="0.685774"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.368619"
                        y3="0.487054"
                        z3="1.752409"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.099597"
                        y3="0.764563"
                        z3="0.009644"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.054703"
                        y3="-2.785444"
                        z3="1.255839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a51" 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">4136.2976924723 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">4.660e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.492 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">0.401 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.897 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="-0.44195032"
                                 y3="1.84914832"
                                 z3="1.27790997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.19368508"
                                 y3="-0.0758541"
                                 z3="-0.2061539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.65481873"
                                 y3="2.59921664"
                                 z3="1.00927835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.32948951"
                                 y3="2.13032758"
                                 z3="2.46798135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.85697497"
                                 y3="2.99269799"
                                 z3="-2.31111115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.63452743"
                                 y3="-0.27920975"
                                 z3="-0.28011618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.38444912"
                                 y3="-0.34514036"
                                 z3="-1.38605603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.9708485"
                                 y3="0.91450248"
                                 z3="-1.49223718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.1136176"
                                 y3="-0.63907708"
                                 z3="1.62271499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.4873598"
                                 y3="-5.37909636"
                                 z3="0.08550758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.05592982"
                                 y3="-1.02913576"
                                 z3="0.48305779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.84844743"
                                 y3="1.48042778"
                                 z3="0.25602295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-0.94375725"
                                 y3="0.2659988"
                                 z3="1.30389141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-0.61462574"
                                 y3="-2.02857832"
                                 z3="1.20643569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-2.04861268"
                                 y3="-3.70239843"
                                 z3="0.65550934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-2.84644185"
                                 y3="-1.49074589"
                                 z3="0.8394374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.62788619"
                                 y3="1.98105501"
                                 z3="-0.1320201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.85911106"
                                 y3="2.25159491"
                                 z3="-0.98029394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.33747866"
                                 y3="2.40108182"
                                 z3="-0.74997432">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.99094523"
                                 y3="2.06617082"
                                 z3="0.08996681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.09130532"
                                 y3="2.0977781"
                                 z3="-1.41525856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.33223282"
                                 y3="2.36192137"
                                 z3="-2.25722683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.96365913"
                                 y3="2.30023749"
                                 z3="-2.47331399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.36083154"
                                 y3="1.92709555"
                                 z3="-1.71840385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.58503563"
                                 y3="-1.02873447"
                                 z3="1.15405167">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.06907098"
                                 y3="-0.7819763"
                                 z3="1.39809986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.89957128"
                                 y3="-2.41144413"
                                 z3="0.88603535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.23125938"
                                 y3="2.94550134"
                                 z3="-2.70441846">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.2724018"
                                 y3="-4.10173561"
                                 z3="0.34109274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.07112254"
                                 y3="-1.90602699"
                                 z3="0.53147307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.3559751"
                                 y3="-3.23441221"
                                 z3="0.2622678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.38935337"
                                 y3="-6.28557824"
                                 z3="0.13849812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.7774018"
                                 y3="0.3430306"
                                 z3="0.7516881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.53128448"
                                 y3="3.39937089"
                                 z3="-0.3554083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.87269979"
                                 y3="2.34288144"
                                 z3="-1.70073857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.38757644"
                                 y3="1.99554368"
                                 z3="1.09303894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.9931417"
                                 y3="2.50103894"
                                 z3="-3.10345477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.58092537"
                                 y3="2.38981455"
                                 z3="-3.48128358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.57923158"
                                 y3="1.87290333"
                                 z3="0.83794794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.9151803"
                                 y3="0.05357424"
                                 z3="1.03629254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.80449367"
                                 y3="-2.07684813"
                                 z3="0.95427148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.51204921"
                                 y3="-0.88635912"
                                 z3="1.25107058">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.08806257"
                                 y3="-0.72175122"
                                 z3="2.06904264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.41612618"
                                 y3="2.13895364"
                                 z3="-3.41111576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.43667744"
                                 y3="3.89804544"
                                 z3="-3.18184491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.88370317"
                                 y3="2.83001265"
                                 z3="-1.84059622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.34995425"
                                 y3="-3.57186599"
                                 z3="0.0075825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.79912442"
                                 y3="-7.25702313"
                                 z3="-0.12566183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.95672962"
                                 y3="-6.33858143"
                                 z3="1.13771783">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.61052287"
                                 y3="-6.01919477"
                                 z3="-0.57622864">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.7340317"
                                 y3="0.85481374"
                                 z3="0.68577374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.36861889"
                                 y3="0.48705402"
                                 z3="1.75240861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.09959665"
                                 y3="0.76456268"
                                 z3="0.00964398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.05470337"
                                 y3="-2.78544449"
                                 z3="1.25583867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                        </bondArray>
                        <formula concise="C17H21N5O9S2">
                           <atomArray count="17 21 5 9 2" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">482.3399999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18,21-22H,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,25,22,23,20,31,19,18,21,17,29,30,24,27,26,12,15,16,14,13,8,9,6,7,3,4,10,11,5,2,1/E:(1,2)(13,14)(19,20)(25,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:54SSO1O1OO1O1O1O1OONNNN2N2C3C3CC3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;;;s2;s1;;;;s1;;s12s18;s17s18;s17;s18;s21s22;s5s8s21;s2;s9s13s14;s14s15s16;s5;s10s15;s11s16;s29s30;s10;s11;s19;s19;s20;s22;s23;s12;s13;s25;s25;s25;s28;s28;s28;s31;s32;s32;s32;s33;s33;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.44195"
                        y3="1.849148"
                        z3="1.27791"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.193685"
                        y3="-0.075854"
                        z3="-0.206154"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.654819"
                        y3="2.599217"
                        z3="1.009278"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.32949"
                        y3="2.130328"
                        z3="2.467981"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.856975"
                        y3="2.992698"
                        z3="-2.311111"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.634527"
                        y3="-0.27921"
                        z3="-0.280116"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.384449"
                        y3="-0.34514"
                        z3="-1.386056"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.970849"
                        y3="0.914502"
                        z3="-1.492237"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.113618"
                        y3="-0.639077"
                        z3="1.622715"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.48736"
                        y3="-5.379096"
                        z3="0.085508"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.05593"
                        y3="-1.029136"
                        z3="0.483058"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.848447"
                        y3="1.480428"
                        z3="0.256023"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-0.943757"
                        y3="0.265999"
                        z3="1.303891"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-0.614626"
                        y3="-2.028578"
                        z3="1.206436"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-2.048613"
                        y3="-3.702398"
                        z3="0.655509"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-2.846442"
                        y3="-1.490746"
                        z3="0.839437"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.627886"
                        y3="1.981055"
                        z3="-0.13202"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.859111"
                        y3="2.251595"
                        z3="-0.980294"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.337479"
                        y3="2.401082"
                        z3="-0.749974"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.990945"
                        y3="2.066171"
                        z3="0.089967"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.091305"
                        y3="2.097778"
                        z3="-1.415259"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.332233"
                        y3="2.361921"
                        z3="-2.257227"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.963659"
                        y3="2.300237"
                        z3="-2.473314"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.360832"
                        y3="1.927096"
                        z3="-1.718404"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.585036"
                        y3="-1.028734"
                        z3="1.154052"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.069071"
                        y3="-0.781976"
                        z3="1.3981"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.899571"
                        y3="-2.411444"
                        z3="0.886035"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.231259"
                        y3="2.945501"
                        z3="-2.704418"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.272402"
                        y3="-4.101736"
                        z3="0.341093"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.071123"
                        y3="-1.906027"
                        z3="0.531473"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.355975"
                        y3="-3.234412"
                        z3="0.262268"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.389353"
                        y3="-6.285578"
                        z3="0.138498"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.777402"
                        y3="0.343031"
                        z3="0.751688"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.531284"
                        y3="3.399371"
                        z3="-0.355408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.8727"
                        y3="2.342881"
                        z3="-1.700739"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.387576"
                        y3="1.995544"
                        z3="1.093039"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.993142"
                        y3="2.501039"
                        z3="-3.103455"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.580925"
                        y3="2.389815"
                        z3="-3.481284"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.579232"
                        y3="1.872903"
                        z3="0.837948"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.91518"
                        y3="0.053574"
                        z3="1.036293"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.804494"
                        y3="-2.076848"
                        z3="0.954271"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.512049"
                        y3="-0.886359"
                        z3="1.251071"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.088063"
                        y3="-0.721751"
                        z3="2.069043"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.416126"
                        y3="2.138954"
                        z3="-3.411116"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.436677"
                        y3="3.898045"
                        z3="-3.181845"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.883703"
                        y3="2.830013"
                        z3="-1.840596"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.349954"
                        y3="-3.571866"
                        z3="0.007582"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.799124"
                        y3="-7.257023"
                        z3="-0.125662"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.95673"
                        y3="-6.338581"
                        z3="1.137718"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.610523"
                        y3="-6.019195"
                        z3="-0.576229"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.734032"
                        y3="0.854814"
                        z3="0.685774"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.368619"
                        y3="0.487054"
                        z3="1.752409"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.099597"
                        y3="0.764563"
                        z3="0.009644"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.054703"
                        y3="-2.785444"
                        z3="1.255839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
               </bondArray>
               <formula concise="C17H21N5O9S2">
                  <atomArray count="17 21 5 9 2" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">482.3399999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18,21-22H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,25,22,23,20,31,19,18,21,17,29,30,24,27,26,12,15,16,14,13,8,9,6,7,3,4,10,11,5,2,1/E:(1,2)(13,14)(19,20)(25,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:54SSO1O1OO1O1O1O1OONNNN2N2C3C3CC3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;;;s2;s1;;;;s1;;s12s18;s17s18;s17;s18;s21s22;s5s8s21;s2;s9s13s14;s14s15s16;s5;s10s15;s11s16;s29s30;s10;s11;s19;s19;s20;s22;s23;s12;s13;s25;s25;s25;s28;s28;s28;s31;s32;s32;s32;s33;s33;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GEPOL SES</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">S O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1867</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3212.9036</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1544.6703</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2407.87325998</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4136.29769247</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6544.17095246</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11537.33699113</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4993.16603867</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05668423</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4807.50914412</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2399.63588414</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00343276</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">130.999920796403</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">130.999920796403</scalar>
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                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-185.887482375970</scalar>
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25.1922 25.3273 25.5195 25.5489 25.7176 25.8187 26.0122 26.0504 26.1466 26.2916 26.4168 26.4616 26.6321 26.8201 26.9493 27.1029 27.2415 27.3174 27.3852 27.5092 27.6343 27.7913 27.9686 28.0272 28.1139 28.2067 28.3300 28.5188 28.6071 28.6731 28.6866 29.0153 29.0416 29.1992 29.2716 29.4740 29.5891 29.6911 29.8866 29.9674 29.9817 30.0121 30.1736 30.4062 30.4628 30.5339 30.7374 30.7949 30.9264 31.1159 31.3571 31.3703 31.5098 31.5995 31.7451 31.8637 31.9390 32.1057 32.3156 32.3351 32.4551 32.5965 32.8492 33.0058 33.0822 33.1644 33.3159 33.4300 33.4726 33.6368 33.6803 33.8578 34.0962 34.1715 34.2779 34.4591 34.6906 34.7965 34.9200 35.0416 35.1710 35.4861 35.6155 35.8024 35.9736 36.0807 36.2839 36.4030 36.5519 36.7173 37.0574 37.0920 37.2600 37.3384 37.4759 37.6348 37.7882 37.8269 38.1061 38.1577 38.4565 38.4913 38.5776 38.6588 38.7205 38.7972 38.9083 38.9644 39.1795 39.3927 39.4610 39.6243 39.7032 39.9047 39.9797 40.1052 40.2199 40.3277 40.3963 40.4478 40.6118 40.6520 41.0496 41.0815 41.3333 41.3703 41.4238 41.5066 41.6206 41.7449 41.8922 41.9331 41.9793 42.0611 42.1024 42.2234 42.3312 42.4488 42.5079 42.6862 42.8102 42.8668 43.0811 43.2007 43.3569 43.4205 43.4617 43.7056 43.8800 44.0210 44.0653 44.1672 44.2406 44.3457 44.4484 44.6213 44.8406 44.9040 44.9843 45.2356 45.3517 45.4439 45.5275 45.5474 45.7133 45.9703 46.0627 46.1784 46.2948 46.4316 46.4854 46.6821 46.7623 46.7924 46.8764 47.0775 47.2133 47.4361 47.5048 47.6069 47.7246 47.8960 48.0991 48.2771 48.3933 48.4880 48.6633 48.6942 48.9003 49.0253 49.0438 49.1848 49.5010 49.6125 49.7261 49.9423 50.1837 50.5688 50.6570 50.9037 51.0148 51.1711 51.4591 51.5305 51.6677 51.9144 52.0784 52.2625 52.4472 52.5745 52.8363 52.8655 53.0227 53.2122 53.3890 53.4606 53.5136 53.6944 53.7804 54.0367 54.3215 54.3482 54.6031 54.7117 54.9272 55.2042 55.5069 55.5939 55.7862 55.8261 55.9757 56.4809 56.5620 56.8053 57.1449 57.3183 57.3916 57.4273 57.5585 57.8997 58.0869 58.0991 58.3241 58.5149 58.6485 58.9464 59.0592 59.2555 59.6412 59.8141 60.0623 60.1667 60.2248 60.3937 60.6757 60.8487 61.1558 61.2635 61.5951 61.6523 61.7767 61.9345 61.9875 62.4155 62.5272 62.5432 62.8376 62.9412 63.2333 63.3165 63.3752 63.7295 64.0030 64.0831 64.2574 64.4980 64.6372 64.8717 64.9862 65.2206 65.3176 65.5183 65.5401 65.8886 66.0613 66.1987 66.3503 66.7602 66.9490 67.0461 67.4527 67.5133 67.6910 67.9032 68.0361 68.0846 68.2197 68.2934 68.4974 68.5788 68.6659 68.9971 69.2234 69.3058 69.5826 69.6634 69.7937 70.0744 70.0992 70.3906 70.4639 70.6256 70.8204 71.3239 71.3978 71.7993 71.9325 72.2123 72.3980 72.4772 72.5839 72.7793 72.9625 73.0953 73.3506 73.6695 73.9331 74.0283 74.2351 74.3903 74.7001 75.1791 75.3969 75.5086 75.6310 75.7923 76.0991 76.3227 76.4370 76.6372 76.6962 76.7633 77.1080 77.3605 77.6431 77.8183 77.8833 78.0934 78.2218 78.2799 78.4046 78.6731 78.7518 78.8209 78.8515 79.0423 79.1245 79.2491 79.3491 79.4645 79.5388 79.7624 79.8524 80.0817 80.1840 80.3843 80.4062 80.5649 80.7562 80.8170 81.0229 81.2591 81.3173 81.3839 81.4304 81.5510 81.7456 81.9767 82.0030 82.1002 82.2096 82.2221 82.3350 82.3926 82.5582 82.6960 82.7929 82.8644 83.0446 83.1089 83.3369 83.3547 83.6533 83.6769 83.7487 83.8091 83.9355 83.9965 84.1436 84.3246 84.3440 84.5075 84.6033 84.6974 84.7673 84.9369 85.1064 85.2031 85.2296 85.4105 85.5728 85.6269 85.7885 85.8531 85.9859 86.2325 86.2732 86.3964 86.5015 86.6169 86.7007 86.7601 86.8208 87.0166 87.1532 87.2117 87.3567 87.4811 87.5928 87.6450 87.7566 87.8051 88.0275 88.1273 88.2565 88.3470 88.3993 88.5086 88.6734 88.7726 88.9049 88.9378 89.1490 89.3167 89.4158 89.5309 89.6530 89.9473 90.0639 90.1215 90.2842 90.3681 90.5339 90.6437 90.8162 91.2417 91.3414 91.5373 91.5993 91.6772 92.0130 92.1338 92.1618 92.2321 92.4302 92.4604 92.5546 92.7987 92.8223 92.8856 92.9063 93.1393 93.2202 93.2601 93.3046 93.5996 93.7890 94.0098 94.1073 94.1613 94.3726 94.5062 94.6051 94.7582 94.9350 94.9636 95.0391 95.3079 95.3425 95.3853 95.5242 95.6471 95.8231 95.9641 96.0786 96.1662 96.2836 96.4900 96.6517 96.9101 97.0005 97.0982 97.3961 97.4261 97.4823 97.6480 97.7789 97.8146 97.8890 98.0096 98.1249 98.1883 98.3768 98.5991 98.6347 98.6479 98.9022 99.1428 99.1871 99.5098 99.6992 99.7693 99.9052 100.0159 100.0695 100.3956 100.5404 100.6344 100.7270 100.8057 101.1301 101.2462 101.5092 101.7276 101.8590 102.0636 102.1319 102.4585 102.7304 102.8013 102.9167 102.9867 103.1802 103.3878 103.6472 103.6760 103.8129 104.0170 104.0918 104.2633 104.4362 104.5572 104.7174 104.9746 105.1496 105.4075 105.5225 105.6506 105.7405 105.9669 106.1291 106.3593 106.4543 106.5871 106.7562 106.9421 107.0708 107.2738 107.3606 107.5590 107.6132 107.6813 108.1947 108.4812 108.5045 108.6130 108.7179 108.9606 109.1372 109.4712 109.6159 109.7214 109.9750 110.2124 110.5319 110.6667 110.6876 110.9249 111.0892 111.2560 111.2871 111.3746 111.5902 111.6547 111.8602 111.9772 112.0909 112.2524 112.2657 112.3848 112.3951 112.7855 112.8327 112.9960 113.0664 113.2353 113.4612 113.6993 113.7934 113.9776 114.2120 114.3508 114.3583 114.5031 114.5744 114.8518 115.0289 115.1643 115.2225 115.2619 115.5618 115.7760 115.9686 116.0396 116.2809 116.3590 116.5260 116.7017 116.9895 117.4151 117.4595 117.5343 117.5689 117.6756 117.7545 117.9241 118.0963 118.2158 118.3515 118.3675 118.4449 118.5581 118.9196 119.1234 119.2645 119.3891 119.6220 119.9899 120.1084 120.1958 120.4012 120.4528 121.2028 121.5319 121.8525 122.0798 122.3600 122.4847 122.6823 123.0942 123.1532 123.4843 123.6455 123.9936 124.2767 124.3925 124.7061 124.9406 125.0722 125.2975 125.4598 125.7111 126.0923 126.1621 126.3096 126.4010 126.6283 126.7039 126.8678 127.0642 127.1201 127.4002 127.7948 127.8798 128.2841 128.5472 128.7419 128.7679 128.8404 129.1732 129.5824 129.6738 129.8989 130.1817 130.2693 130.6883 130.9113 131.2341 131.5966 131.8218 132.5365 132.6322 132.7532 133.2333 133.4867 133.7384 133.7627 134.2105 134.4284 134.7872 135.0717 135.4399 135.7073 135.7613 136.0102 136.1141 136.5555 136.7718 136.9710 137.0683 137.6607 137.7564 138.1285 138.3807 138.7462 138.8310 138.9940 139.3970 139.5695 139.6909 139.8147 140.1309 140.2070 140.2796 140.5694 140.6704 140.8377 141.1869 141.2354 141.5102 141.6187 141.6406 141.7718 141.9530 142.1106 142.1895 142.2444 142.3173 142.3429 142.4021 142.4984 142.5610 142.6206 142.7332 142.8006 142.9335 143.0287 143.1232 143.2602 143.4417 143.4936 143.5338 143.6931 143.8160 143.9326 144.1494 144.3260 144.4082 144.4880 144.5429 144.6531 144.7578 144.8809 144.9601 145.1198 145.4771 145.6516 145.6948 146.0811 146.2630 146.4586 146.6033 146.7185 146.7806 146.8724 147.0059 147.1223 147.3806 147.5231 147.5615 147.7488 147.8848 147.9628 148.1306 148.3348 148.5810 148.9019 149.0114 149.1254 149.1860 149.4474 149.6413 150.1192 150.3764 150.4002 150.4941 150.8132 151.0091 151.4486 151.8951 152.1127 152.3223 152.4825 152.5315 152.8157 152.8229 153.0637 153.1511 153.4645 153.5443 153.6123 153.7210 153.9428 154.1761 154.2453 154.4097 154.6088 154.8673 155.0391 155.1188 155.1770 155.4564 155.6288 155.8821 156.0279 156.1767 156.2783 156.6240 156.6682 156.9364 157.0399 157.4215 157.5557 158.2983 158.5405 158.7500 159.6321 159.9951 160.5007 160.9504 161.2477 161.8602 161.9538 162.3458 162.5179 163.5032 163.7177 163.7787 164.0921 164.2699 164.8585 165.5129 166.1872 166.5661 167.4371 168.2334 168.2825 168.4015 168.5392 169.4500 170.7731 170.9113 171.2629 172.3087 172.6410 173.3872 173.8019 174.5420 174.7678 175.2815 175.5856 175.8329 176.4099 176.7650 176.8885 177.3754 177.4032 177.6297 178.4013 178.5833 178.8712 179.0650 179.6334 180.3224 181.6744 181.7500 183.5439 184.7270 184.7482 184.8947 184.9862 185.1671 185.3069 185.7285 185.9428 186.0290 186.5837 186.7731 187.0499 187.3850 187.9544 188.5285 188.6191 188.8529 188.9739 189.6184 190.0130 190.7311 190.9797 191.0926 191.2595 191.5281 191.6533 191.9606 192.6656 193.3574 195.1434 195.9517 196.1453 197.0786 198.3548 199.2815 201.0961 201.2357 201.4696 203.5650 204.1222 205.7819 205.9818 206.4976 207.1952 213.2148 214.2359 215.1636 216.7313 259.6083 260.9553 262.4222 264.0329 274.4698 276.3351 612.9949 615.2749 619.3404 630.1589 631.5927 634.3505 635.2700 635.9553 637.4206 639.9170 641.6954 642.2844 643.6388 644.0742 645.6398 645.7999 646.5650 648.3512 656.1964 887.9541 892.7960 893.1370 894.9180 906.6780 1190.1004 1194.4197 1197.1772 1198.5146 1200.2548 1201.2939 1207.1704 1207.9980 1209.6982</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">0.887762 0.832129 -0.510324 -0.494049 -0.268852 -0.540334 -0.531316 -0.423930 -0.472835 -0.292663 -0.291377 -0.250982 -0.199106 -0.141212 -0.427276 -0.420570 -0.150547 0.005682 -0.009179 -0.019984 0.066211 -0.130892 -0.167834 0.422616 -0.234367 0.384841 0.366592 -0.126563 0.414233 0.420109 -0.327417 -0.115654 -0.111318 0.128114 0.122624 0.124934 0.141386 0.148363 0.175637 0.218310 0.135873 0.120835 0.133603 0.121196 0.134335 0.117393 0.144733 0.131336 0.113093 0.112788 0.139129 0.118523 0.087612 0.188587</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">15.1122 15.1679 8.5103 8.4940 8.2689 8.5403 8.5313 8.4239 8.4728 8.2927 8.2914 7.2510 7.1991 7.1412 7.4273 7.4206 6.1505 5.9943 6.0092 6.0200 5.9338 6.1309 6.1678 5.5774 6.2344 5.6152 5.6334 6.1266 5.5858 5.5799 6.3274 6.1157 6.1113 0.8719 0.8774 0.8751 0.8586 0.8516 0.8244 0.7817 0.8641 0.8792 0.8664 0.8788 0.8657 0.8826 0.8553 0.8687 0.8869 0.8872 0.8609 0.8815 0.9124 0.8114</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">0.8878 0.8321 -0.5103 -0.4940 -0.2689 -0.5403 -0.5313 -0.4239 -0.4728 -0.2927 -0.2914 -0.2510 -0.1991 -0.1412 -0.4273 -0.4206 -0.1505 0.0057 -0.0092 -0.0200 0.0662 -0.1309 -0.1678 0.4226 -0.2344 0.3848 0.3666 -0.1266 0.4142 0.4201 -0.3274 -0.1157 -0.1113 0.1281 0.1226 0.1249 0.1414 0.1484 0.1756 0.2183 0.1359 0.1208 0.1336 0.1212 0.1343 0.1174 0.1447 0.1313 0.1131 0.1128 0.1391 0.1185 0.0876 0.1886</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">5.8194 5.7803 1.9792 2.0066 2.1392 1.9360 1.9265 2.0692 2.0436 2.1292 2.1396 2.9806 3.0911 3.1800 2.9671 2.9676 3.8201 3.6821 3.8622 3.8369 3.7210 3.9809 4.0291 4.1201 3.8746 4.3801 4.2509 3.8646 4.0263 3.9909 3.9328 3.8499 3.8468 0.9928 1.0052 1.0581 1.0020 1.0071 1.0183 1.0541 1.0128 1.0232 1.0108 0.9934 0.9947 0.9890 1.0166 0.9936 0.9955 0.9961 0.9960 0.9944 1.0015 1.0197</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">5.8194 5.7803 1.9792 2.0066 2.1392 1.9360 1.9265 2.0692 2.0436 2.1292 2.1396 2.9806 3.0911 3.1800 2.9671 2.9676 3.8201 3.6821 3.8622 3.8369 3.7210 3.9809 4.0291 4.1201 3.8746 4.3801 4.2509 3.8646 4.0263 3.9909 3.9328 3.8499 3.8468 0.9928 1.0052 1.0581 1.0020 1.0071 1.0183 1.0541 1.0128 1.0232 1.0108 0.9934 0.9947 0.9890 1.0166 0.9936 0.9955 0.9961 0.9960 0.9944 1.0015 1.0197</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">1.8351 1.8751 1.0031 0.9320 1.8370 1.7979 1.0635 0.9312 1.2370 0.8666 1.9230 1.9263 1.1968 0.8698 1.2030 0.8688 0.8895 0.9549 1.1500 0.8807 1.1512 1.1112 0.9339 1.5050 1.3361 1.4402 1.2966 0.1001 1.3910 1.3341 0.9258 1.3468 1.4055 0.9669 1.0236 0.9541 1.4333 0.8855 1.4463 0.9838 0.9736 0.9594 0.9479 0.9560 0.9786 0.9798 0.9788 1.3772 1.3929 0.9776 0.9816 0.9785 0.9782 0.9823 0.9838 0.9738</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">-0.033130766</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2407.906390750205</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-4.42750 3.28901 -1.13849 -4.04097 3.89772 -0.14325 -5.68860 4.73709 -0.95151</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.49066</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.78895</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
