<?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">5.0.2</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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">S F F F F F 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 H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="46">1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.640879"
                        y3="0.859567"
                        z3="1.77203"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.544505"
                        y3="-0.779091"
                        z3="-0.056715"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.919616"
                        y3="-1.669119"
                        z3="0.992187"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.74453"
                        y3="0.228793"
                        z3="1.648129"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.067859"
                        y3="5.963351"
                        z3="0.033516"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-1.618217"
                        y3="4.414459"
                        z3="-0.002208"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.458436"
                        y3="2.447793"
                        z3="-0.3477"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.625608"
                        y3="2.183865"
                        z3="2.350226"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.236512"
                        y3="-0.253628"
                        z3="2.453843"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.100537"
                        y3="-3.918864"
                        z3="-1.616417"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.964152"
                        y3="-1.921244"
                        z3="-0.368363"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.968186"
                        y3="0.497176"
                        z3="1.532777"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.721567"
                        y3="-1.830209"
                        z3="-0.176993"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.601196"
                        y3="-1.433804"
                        z3="0.191877"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.713949"
                        y3="-0.737437"
                        z3="0.604304"/>
                  <atom elementType="N"
                        id="a16"
                        x3="3.670806"
                        y3="-3.499235"
                        z3="-1.434883"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.316714"
                        y3="0.957336"
                        z3="0.106375"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.459693"
                        y3="0.265479"
                        z3="-0.323171"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.630992"
                        y3="1.778074"
                        z3="-0.792015"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.827118"
                        y3="0.347038"
                        z3="-1.658294"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.423961"
                        y3="-0.560827"
                        z3="0.785961"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.006038"
                        y3="1.831405"
                        z3="-2.127607"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.402704"
                        y3="-0.499288"
                        z3="0.590115"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.437775"
                        y3="-2.249883"
                        z3="-0.423151"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.093165"
                        y3="1.10442"
                        z3="-2.555862"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.273294"
                        y3="-3.393798"
                        z3="-1.245643"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.809264"
                        y3="-2.459998"
                        z3="-0.691233"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.575563"
                        y3="3.829143"
                        z3="-0.614474"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.431149"
                        y3="-3.963648"
                        z3="-1.705901"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.318656"
                        y3="4.653258"
                        z3="0.292515"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.093434"
                        y3="-3.543867"
                        z3="-0.949673"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.125275"
                        y3="-2.549254"
                        z3="-0.892839"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.60886"
                        y3="1.264556"
                        z3="1.670416"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.702145"
                        y3="-0.173273"
                        z3="-2.014296"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.44245"
                        y3="2.431159"
                        z3="-2.829638"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.386994"
                        y3="1.134577"
                        z3="-3.59594"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.617585"
                        y3="4.084437"
                        z3="-0.421371"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.361409"
                        y3="4.078103"
                        z3="-1.659042"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.376291"
                        y3="-4.840409"
                        z3="-2.338762"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.160216"
                        y3="4.459186"
                        z3="1.35288"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.365815"
                        y3="-2.509623"
                        z3="-1.156008"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.023274"
                        y3="-3.676938"
                        z3="0.130386"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.86532"
                        y3="-4.203426"
                        z3="-1.339269"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.211168"
                        y3="-3.580383"
                        z3="-0.549826"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.123691"
                        y3="-2.544311"
                        z3="-1.983047"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.964332"
                        y3="-1.967343"
                        z3="-0.52308"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
               </bondArray>
               <formula concise="C16H14F5N5O5S">
                  <atomArray count="16 14 5 5 5 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">469.2587159999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11,25H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,20,22,29,28,18,19,26,30,17,24,21,27,23,5,6,2,3,4,16,14,15,12,13,8,9,10,11,7,1/E:(17,18)(19,20,21)(27,28)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2,27.1,28.1/rA:46nSFFFFFOO1O1OONNN2N2N2C3C3C3C3C3C3CC3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;s13;;s1;s17;s7s17;s18;s12s14s15;s19;s2s3s4s18;s13s14;s20s22;s10s24;s11s13s16;s7;s16s26;s5s6s28;s10;s11;s12;s20;s22;s25;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;/rC:-.6409,.8596,1.772;-4.5445,-.7791,-.0567;-2.9196,-1.6691,.9922;-3.7445,.2288,1.6481;-.0679,5.9634,.0335;-1.6182,4.4145,-.0022;.4584,2.4478,-.3477;-.6256,2.1839,2.3502;-1.2365,-.2536,2.4538;.1005,-3.9189,-1.6164;4.9642,-1.9212,-.3684;.9682,.4972,1.5328;2.7216,-1.8302,-.177;.6012,-1.4338,.1919;2.7139,-.7374,.6043;3.6708,-3.4992,-1.4349;-1.3167,.9573,.1064;-2.4597,.2655,-.3232;-.631,1.7781,-.792;-2.8271,.347,-1.6583;1.424,-.5608,.786;-1.006,1.8314,-2.1276;-3.4027,-.4993,.5901;1.4378,-2.2499,-.4232;-2.0932,1.1044,-2.5559;1.2733,-3.3938,-1.2456;3.8093,-2.46,-.6912;.5756,3.8291,-.6145;2.4311,-3.9636,-1.7059;-.3187,4.6533,.2925;-1.0934,-3.5439,-.9497;6.1253,-2.5493,-.8928;1.6089,1.2646,1.6704;-3.7021,-.1733,-2.0143;-.4425,2.4312,-2.8296;-2.387,1.1346,-3.5959;1.6176,4.0844,-.4214;.3614,4.0781,-1.659;2.3763,-4.8404,-2.3388;-.1602,4.4592,1.3529;-1.3658,-2.5096,-1.156;-1.0233,-3.6769,.1304;-1.8653,-4.2034,-1.3393;6.2112,-3.5804,-.5498;6.1237,-2.5443,-1.983;6.9643,-1.9673,-.5231;</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">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1724</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">246</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1199</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3910.2499820372 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">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">SHARK and LIBINT hybrid scheme</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">4.899e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.505 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">0.239 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750 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="-0.640879"
                                 y3="0.85956717"
                                 z3="1.77202984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.5445053"
                                 y3="-0.77909138"
                                 z3="-0.05671501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.91961575"
                                 y3="-1.66911876"
                                 z3="0.99218669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.7445304"
                                 y3="0.22879345"
                                 z3="1.6481293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.06785942"
                                 y3="5.96335116"
                                 z3="0.03351634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-1.61821681"
                                 y3="4.41445858"
                                 z3="-0.00220801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.45843609"
                                 y3="2.44779333"
                                 z3="-0.34770001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.62560787"
                                 y3="2.18386464"
                                 z3="2.35022569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.23651235"
                                 y3="-0.25362819"
                                 z3="2.45384288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.10053749"
                                 y3="-3.91886428"
                                 z3="-1.6164166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.96415247"
                                 y3="-1.92124373"
                                 z3="-0.36836335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.96818551"
                                 y3="0.49717564"
                                 z3="1.53277695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.72156747"
                                 y3="-1.83020894"
                                 z3="-0.17699315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.60119632"
                                 y3="-1.43380407"
                                 z3="0.19187735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="2.71394947"
                                 y3="-0.73743653"
                                 z3="0.60430362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="3.67080565"
                                 y3="-3.49923501"
                                 z3="-1.43488289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.31671444"
                                 y3="0.95733572"
                                 z3="0.10637506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.45969312"
                                 y3="0.26547926"
                                 z3="-0.32317079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.63099243"
                                 y3="1.77807365"
                                 z3="-0.79201544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.82711828"
                                 y3="0.34703768"
                                 z3="-1.65829422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.42396066"
                                 y3="-0.56082706"
                                 z3="0.78596138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.00603775"
                                 y3="1.83140472"
                                 z3="-2.12760667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.40270355"
                                 y3="-0.49928801"
                                 z3="0.59011522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.43777524"
                                 y3="-2.24988259"
                                 z3="-0.42315058">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.09316513"
                                 y3="1.10441998"
                                 z3="-2.55586176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.27329438"
                                 y3="-3.39379817"
                                 z3="-1.24564321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.80926376"
                                 y3="-2.45999812"
                                 z3="-0.69123342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.57556271"
                                 y3="3.82914267"
                                 z3="-0.61447417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.43114947"
                                 y3="-3.96364841"
                                 z3="-1.70590105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.31865555"
                                 y3="4.65325814"
                                 z3="0.29251516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.09343429"
                                 y3="-3.54386728"
                                 z3="-0.94967252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.12527495"
                                 y3="-2.54925385"
                                 z3="-0.89283936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.60885991"
                                 y3="1.2645561"
                                 z3="1.67041628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.7021453"
                                 y3="-0.17327277"
                                 z3="-2.01429649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.44245036"
                                 y3="2.43115854"
                                 z3="-2.8296384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.38699381"
                                 y3="1.13457696"
                                 z3="-3.59593961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.61758462"
                                 y3="4.08443718"
                                 z3="-0.42137078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.36140933"
                                 y3="4.07810349"
                                 z3="-1.6590424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.37629054"
                                 y3="-4.84040943"
                                 z3="-2.33876242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.16021555"
                                 y3="4.45918573"
                                 z3="1.35287982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.36581529"
                                 y3="-2.50962333"
                                 z3="-1.15600786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.02327444"
                                 y3="-3.67693808"
                                 z3="0.13038623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.86531996"
                                 y3="-4.20342559"
                                 z3="-1.33926907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.21116841"
                                 y3="-3.58038263"
                                 z3="-0.54982601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.12369073"
                                 y3="-2.54431149"
                                 z3="-1.98304658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.96433212"
                                 y3="-1.96734331"
                                 z3="-0.52308048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a31 a42" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H14F5N5O5S">
                           <atomArray count="16 14 5 5 5 1" elementType="C H F N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">469.2587159999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11,25H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,20,22,29,28,18,19,26,30,17,24,21,27,23,5,6,2,3,4,16,14,15,12,13,8,9,10,11,7,1/E:(17,18)(19,20,21)(27,28)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2,27.1,28.1/rA:46nSFFFFFOO1O1OONNN2N2N2C3C3C3C3C3C3CC3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;s13;;s1;s17;s7s17;s18;s12s14s15;s19;s2s3s4s18;s13s14;s20s22;s10s24;s11s13s16;s7;s16s26;s5s6s28;s10;s11;s12;s20;s22;s25;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;/rC:-.6409,.8596,1.772;-4.5445,-.7791,-.0567;-2.9196,-1.6691,.9922;-3.7445,.2288,1.6481;-.0679,5.9634,.0335;-1.6182,4.4145,-.0022;.4584,2.4478,-.3477;-.6256,2.1839,2.3502;-1.2365,-.2536,2.4538;.1005,-3.9189,-1.6164;4.9642,-1.9212,-.3684;.9682,.4972,1.5328;2.7216,-1.8302,-.177;.6012,-1.4338,.1919;2.7139,-.7374,.6043;3.6708,-3.4992,-1.4349;-1.3167,.9573,.1064;-2.4597,.2655,-.3232;-.631,1.7781,-.792;-2.8271,.347,-1.6583;1.424,-.5608,.786;-1.006,1.8314,-2.1276;-3.4027,-.4993,.5901;1.4378,-2.2499,-.4232;-2.0932,1.1044,-2.5559;1.2733,-3.3938,-1.2456;3.8093,-2.46,-.6912;.5756,3.8291,-.6145;2.4311,-3.9636,-1.7059;-.3187,4.6533,.2925;-1.0934,-3.5439,-.9497;6.1253,-2.5493,-.8928;1.6089,1.2646,1.6704;-3.7021,-.1733,-2.0143;-.4425,2.4312,-2.8296;-2.387,1.1346,-3.5959;1.6176,4.0844,-.4214;.3614,4.0781,-1.659;2.3763,-4.8404,-2.3388;-.1602,4.4592,1.3529;-1.3658,-2.5096,-1.156;-1.0233,-3.6769,.1304;-1.8653,-4.2034,-1.3393;6.2112,-3.5804,-.5498;6.1237,-2.5443,-1.983;6.9643,-1.9673,-.5231;</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="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</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 4</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="-0.640879"
                        y3="0.859567"
                        z3="1.77203"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.544505"
                        y3="-0.779091"
                        z3="-0.056715"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.919616"
                        y3="-1.669119"
                        z3="0.992187"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.74453"
                        y3="0.228793"
                        z3="1.648129"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.067859"
                        y3="5.963351"
                        z3="0.033516"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-1.618217"
                        y3="4.414459"
                        z3="-0.002208"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.458436"
                        y3="2.447793"
                        z3="-0.3477"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.625608"
                        y3="2.183865"
                        z3="2.350226"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.236512"
                        y3="-0.253628"
                        z3="2.453843"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.100537"
                        y3="-3.918864"
                        z3="-1.616417"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.964152"
                        y3="-1.921244"
                        z3="-0.368363"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.968186"
                        y3="0.497176"
                        z3="1.532777"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.721567"
                        y3="-1.830209"
                        z3="-0.176993"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.601196"
                        y3="-1.433804"
                        z3="0.191877"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.713949"
                        y3="-0.737437"
                        z3="0.604304"/>
                  <atom elementType="N"
                        id="a16"
                        x3="3.670806"
                        y3="-3.499235"
                        z3="-1.434883"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.316714"
                        y3="0.957336"
                        z3="0.106375"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.459693"
                        y3="0.265479"
                        z3="-0.323171"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.630992"
                        y3="1.778074"
                        z3="-0.792015"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.827118"
                        y3="0.347038"
                        z3="-1.658294"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.423961"
                        y3="-0.560827"
                        z3="0.785961"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.006038"
                        y3="1.831405"
                        z3="-2.127607"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.402704"
                        y3="-0.499288"
                        z3="0.590115"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.437775"
                        y3="-2.249883"
                        z3="-0.423151"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.093165"
                        y3="1.10442"
                        z3="-2.555862"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.273294"
                        y3="-3.393798"
                        z3="-1.245643"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.809264"
                        y3="-2.459998"
                        z3="-0.691233"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.575563"
                        y3="3.829143"
                        z3="-0.614474"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.431149"
                        y3="-3.963648"
                        z3="-1.705901"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.318656"
                        y3="4.653258"
                        z3="0.292515"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.093434"
                        y3="-3.543867"
                        z3="-0.949673"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.125275"
                        y3="-2.549254"
                        z3="-0.892839"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.60886"
                        y3="1.264556"
                        z3="1.670416"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.702145"
                        y3="-0.173273"
                        z3="-2.014296"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.44245"
                        y3="2.431159"
                        z3="-2.829638"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.386994"
                        y3="1.134577"
                        z3="-3.59594"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.617585"
                        y3="4.084437"
                        z3="-0.421371"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.361409"
                        y3="4.078103"
                        z3="-1.659042"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.376291"
                        y3="-4.840409"
                        z3="-2.338762"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.160216"
                        y3="4.459186"
                        z3="1.35288"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.365815"
                        y3="-2.509623"
                        z3="-1.156008"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.023274"
                        y3="-3.676938"
                        z3="0.130386"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.86532"
                        y3="-4.203426"
                        z3="-1.339269"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.211168"
                        y3="-3.580383"
                        z3="-0.549826"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.123691"
                        y3="-2.544311"
                        z3="-1.983047"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.964332"
                        y3="-1.967343"
                        z3="-0.52308"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
               </bondArray>
               <formula concise="C16H14F5N5O5S">
                  <atomArray count="16 14 5 5 5 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">469.2587159999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11,25H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,20,22,29,28,18,19,26,30,17,24,21,27,23,5,6,2,3,4,16,14,15,12,13,8,9,10,11,7,1/E:(17,18)(19,20,21)(27,28)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2,27.1,28.1/rA:46nSFFFFFOO1O1OONNN2N2N2C3C3C3C3C3C3CC3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;s13;;s1;s17;s7s17;s18;s12s14s15;s19;s2s3s4s18;s13s14;s20s22;s10s24;s11s13s16;s7;s16s26;s5s6s28;s10;s11;s12;s20;s22;s25;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;/rC:-.6409,.8596,1.772;-4.5445,-.7791,-.0567;-2.9196,-1.6691,.9922;-3.7445,.2288,1.6481;-.0679,5.9634,.0335;-1.6182,4.4145,-.0022;.4584,2.4478,-.3477;-.6256,2.1839,2.3502;-1.2365,-.2536,2.4538;.1005,-3.9189,-1.6164;4.9642,-1.9212,-.3684;.9682,.4972,1.5328;2.7216,-1.8302,-.177;.6012,-1.4338,.1919;2.7139,-.7374,.6043;3.6708,-3.4992,-1.4349;-1.3167,.9573,.1064;-2.4597,.2655,-.3232;-.631,1.7781,-.792;-2.8271,.347,-1.6583;1.424,-.5608,.786;-1.006,1.8314,-2.1276;-3.4027,-.4993,.5901;1.4378,-2.2499,-.4232;-2.0932,1.1044,-2.5559;1.2733,-3.3938,-1.2456;3.8093,-2.46,-.6912;.5756,3.8291,-.6145;2.4311,-3.9636,-1.7059;-.3187,4.6533,.2925;-1.0934,-3.5439,-.9497;6.1253,-2.5493,-.8928;1.6089,1.2646,1.6704;-3.7021,-.1733,-2.0143;-.4425,2.4312,-2.8296;-2.387,1.1346,-3.5959;1.6176,4.0844,-.4214;.3614,4.0781,-1.659;2.3763,-4.8404,-2.3388;-.1602,4.4592,1.3529;-1.3658,-2.5096,-1.156;-1.0233,-3.6769,.1304;-1.8653,-4.2034,-1.3393;6.2112,-3.5804,-.5498;6.1237,-2.5443,-1.983;6.9643,-1.9673,-.5231;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2165.58756819</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3910.24998204</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6075.83755023</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10761.39302293</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4685.55547270</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4323.88444874</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2158.29688055</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00337798</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">122.999959015553</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">122.999959015553</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">245.999918031105</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-174.629756601734</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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74.1646 74.7663 74.7939 75.0296 75.5744 75.8237 75.8972 76.0546 76.1190 76.4584 76.5250 76.7516 76.8706 77.1757 77.2069 77.5988 77.8204 78.1786 78.2557 78.3614 78.5479 78.7542 78.9291 79.1718 79.3081 79.4385 79.5922 79.6945 79.8696 80.0298 80.1232 80.3013 80.3552 80.5688 80.6920 80.9416 81.0381 81.2019 81.2455 81.3942 81.5230 81.6578 81.6930 81.8577 81.9511 82.1854 82.4475 82.5152 82.7872 82.8290 82.9093 83.2408 83.3297 83.3974 83.5642 83.6552 83.8047 83.8700 83.9184 84.2636 84.3929 84.5286 84.6719 84.8452 85.0724 85.1156 85.3537 85.3924 85.4565 85.6167 85.7290 85.8283 85.9924 86.1871 86.2503 86.3880 86.4651 86.6445 86.7778 86.8175 87.0476 87.1104 87.1263 87.3936 87.4274 87.6124 87.7033 87.9574 88.0898 88.2003 88.2602 88.6137 88.7183 88.8356 88.9488 89.0738 89.1540 89.3308 89.3746 89.7412 89.7971 89.9123 89.9613 90.0473 90.2561 90.4810 90.5653 90.7179 90.7805 90.8494 91.1187 91.1525 91.3947 91.7066 91.9833 92.0422 92.0842 92.1991 92.3441 92.4490 92.5196 92.8188 92.9159 92.9882 93.0834 93.2634 93.4239 93.6795 93.7333 93.8206 93.8864 94.2774 94.3443 94.4396 94.7737 94.8812 95.0049 95.2518 95.3342 95.4967 95.6736 95.7824 95.9888 96.0563 96.2499 96.3921 96.4766 96.7829 96.9432 97.0873 97.2587 97.3660 97.4321 97.5063 97.5961 97.8123 97.9365 98.0998 98.2481 98.3379 98.4754 98.6640 98.9239 99.1393 99.4933 99.6722 99.7605 99.9058 99.9423 100.1552 100.4047 100.4918 100.7949 100.9568 101.2511 101.5025 101.5941 101.6815 101.9606 102.0569 102.2204 102.6636 102.7154 102.8121 103.0538 103.3721 103.5479 103.7737 103.9741 104.0687 104.4010 104.6144 104.6754 104.7991 104.8897 105.1521 105.2726 105.5837 105.5875 105.9215 106.1167 106.1967 106.4872 106.7173 106.8055 106.8401 106.9145 107.0651 107.4839 107.5785 107.7470 107.8085 108.1900 108.3047 108.4280 108.7007 108.9334 109.1286 109.2058 109.3368 109.4085 109.6279 109.6619 109.9454 110.1592 110.3923 110.5574 110.6442 110.8080 110.9346 111.0914 111.2389 111.4631 111.5839 111.6707 111.8099 112.2055 112.2110 112.4139 112.5067 112.6180 112.9230 112.9802 113.2780 113.4634 113.5545 113.6809 114.0276 114.2563 114.4607 114.6173 115.0157 115.3149 115.3783 115.4473 115.6266 115.7919 115.8613 116.2140 116.3683 116.4264 116.7309 116.8271 116.8524 117.1550 117.4797 117.6100 117.8667 118.1750 118.3463 118.4181 118.4469 118.6863 119.1048 119.3377 119.4933 119.5749 119.7704 119.8229 120.2750 120.4875 120.6770 121.0765 121.1873 121.5687 121.7745 122.2150 122.2922 122.7701 122.8989 123.5142 124.0536 124.2814 124.3551 124.5881 125.2254 125.5835 125.8169 126.0895 126.2745 126.4329 126.7426 127.2609 127.6146 127.7976 127.8319 128.3265 128.6016 128.8155 129.0328 129.3503 129.4301 129.4556 130.0751 130.5127 130.5900 130.7082 130.9044 131.1097 131.2567 131.6606 131.7259 132.1569 132.5320 133.1314 133.4975 133.8225 134.1556 134.2160 134.3340 134.5764 134.8602 134.9335 135.5271 135.7376 135.8003 135.8467 135.9742 136.2063 136.4660 137.0120 137.4986 137.7929 138.1954 138.6201 138.7985 138.9183 139.1039 139.3408 139.5985 139.8736 140.2487 140.3009 140.5586 140.6478 140.8413 141.3785 141.5130 141.5864 141.8526 141.9440 142.0895 142.2590 142.5789 142.6099 142.7233 142.8327 142.8852 143.0622 143.2606 143.4433 143.6572 144.2430 144.3939 144.5726 144.9074 145.0664 145.1787 145.3788 145.4363 145.4780 145.8262 145.9497 146.0863 146.2151 146.3687 146.4822 146.7283 146.8563 147.1761 147.3541 147.6660 147.8328 147.9829 148.1778 148.5311 148.6541 148.7187 148.9263 149.2712 149.3799 149.7528 149.8394 150.1125 150.4399 150.6410 150.9386 151.4365 151.6997 151.7746 152.2257 152.6123 152.7382 152.9620 153.3969 153.4957 153.7126 154.0497 154.1815 154.6917 154.7622 154.9235 155.1311 155.1896 155.6496 155.9112 156.2582 156.3710 156.9540 157.1132 157.1527 157.7163 158.1401 158.5181 158.6632 159.7479 160.2939 160.6264 161.4179 162.5926 163.1581 164.0604 164.5395 164.5439 164.9616 166.0291 166.2832 167.1045 167.9799 168.1202 169.7058 169.8396 170.3349 170.6137 171.8307 172.8983 174.3458 175.1251 175.7397 176.5189 176.8942 177.7467 178.4211 179.4976 179.8391 180.5068 182.5114 183.4628 184.8812 185.4095 185.5609 186.2383 186.4245 186.5495 187.6789 187.8063 187.8538 188.4048 188.7990 188.9008 189.1112 189.1338 189.2216 189.3655 189.4308 189.4683 189.4983 189.6254 189.6645 189.7806 190.0068 190.3079 190.4826 190.6532 190.7754 191.0970 192.3318 192.4520 192.5301 192.6980 192.8344 192.9470 192.9916 193.6005 194.8930 195.3172 195.5441 195.6643 196.0150 197.1078 197.2360 197.5680 200.6151 201.5922 201.8009 201.9638 203.0175 203.5292 203.7394 203.8929 204.1470 204.2045 205.1140 205.7675 205.9317 206.9961 207.2061 208.0123 209.7966 210.5006 214.2927 217.4688 228.4492 229.1240 229.2377 229.5375 230.2951 232.3834 233.0235 234.1333 234.9292 236.2889 239.4037 240.1290 241.6021 242.0077 243.4112 244.8734 246.1050 246.2112 246.5993 247.8971 248.1610 248.2578 248.5701 251.3660 251.9668 260.3121 264.7090 277.3032 614.6433 619.9038 627.3311 628.3267 628.4944 631.0616 633.6446 633.8443 636.1284 636.7850 638.1077 640.3771 644.0576 645.1970 645.9489 648.7262 654.1315 882.1610 887.4055 888.8498 897.3563 904.1748 1193.0441 1202.9938 1207.2577 1210.2555 1213.3043 1559.2785 1559.5349 1561.4228 1562.1371 1567.2385</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="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">S F F F F F 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 H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="46">0.869723 -0.178150 -0.149859 -0.152835 -0.202364 -0.191291 -0.326837 -0.476146 -0.417920 -0.289921 -0.254970 -0.181279 0.138638 -0.406074 -0.326999 -0.367018 -0.100301 -0.074489 0.208676 -0.110246 0.281173 -0.139268 0.552768 0.213345 -0.090155 0.149320 0.385553 -0.027859 -0.054094 0.313824 -0.090132 -0.119294 0.164264 0.133728 0.122814 0.136277 0.112241 0.092495 0.116589 0.088680 0.075392 0.116819 0.114334 0.109444 0.107087 0.124321</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">S F F F F F 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 H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="46">15.1303 9.1781 9.1499 9.1528 9.2024 9.1913 8.3268 8.4761 8.4179 8.2899 8.2550 7.1813 6.8614 7.4061 7.3270 7.3670 6.1003 6.0745 5.7913 6.1102 5.7188 6.1393 5.4472 5.7867 6.0902 5.8507 5.6144 6.0279 6.0541 5.6862 6.0901 6.1193 0.8357 0.8663 0.8772 0.8637 0.8878 0.9075 0.8834 0.9113 0.9246 0.8832 0.8857 0.8906 0.8929 0.8757</array>
                     <array dataType="xsd:double" dictRef="o:za" size="46">16.0000 9.0000 9.0000 9.0000 9.0000 9.0000 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 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="46">0.8697 -0.1781 -0.1499 -0.1528 -0.2024 -0.1913 -0.3268 -0.4761 -0.4179 -0.2899 -0.2550 -0.1813 0.1386 -0.4061 -0.3270 -0.3670 -0.1003 -0.0745 0.2087 -0.1102 0.2812 -0.1393 0.5528 0.2133 -0.0902 0.1493 0.3856 -0.0279 -0.0541 0.3138 -0.0901 -0.1193 0.1643 0.1337 0.1228 0.1363 0.1122 0.0925 0.1166 0.0887 0.0754 0.1168 0.1143 0.1094 0.1071 0.1243</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">5.8558 1.1168 1.1461 1.1584 1.0844 1.0805 2.0101 2.0166 2.0857 2.1047 2.1624 3.1425 3.4391 3.0249 2.8667 3.0694 3.8904 3.7385 3.8183 3.9254 4.2291 4.0405 4.4193 3.8725 3.9626 3.9094 4.1454 3.8908 4.0714 4.0917 3.8776 3.8679 1.0435 1.0172 1.0046 0.9986 1.0042 1.0111 1.0112 0.9965 0.9979 0.9979 0.9930 0.9996 0.9998 0.9925</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">5.8558 1.1168 1.1461 1.1584 1.0844 1.0805 2.0101 2.0166 2.0857 2.1047 2.1624 3.1425 3.4391 3.0249 2.8667 3.0694 3.8904 3.7385 3.8183 3.9254 4.2291 4.0405 4.4193 3.8725 3.9626 3.9094 4.1454 3.8908 4.0714 4.0917 3.8776 3.8679 1.0435 1.0172 1.0046 0.9986 1.0042 1.0111 1.0112 0.9965 0.9979 0.9979 0.9930 0.9996 0.9998 0.9925</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="46">-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="48">1.8491 1.9212 1.0114 0.9090 1.1127 1.1366 1.1465 1.0694 1.0620 0.9521 0.9320 1.1787 0.8963 1.2325 0.8955 1.0806 0.9611 1.0087 1.1804 1.1664 1.3748 1.4855 1.6077 1.5604 1.3447 1.2756 1.3614 1.4302 0.9788 1.4127 1.3973 0.9645 1.4810 0.9531 1.0870 0.9659 1.5361 0.9422 0.9824 0.9879 1.0031 0.9968 0.9761 0.9848 0.9862 0.9794 0.9793 0.9819</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 7 0 8 0 11 0 16 1 22 2 22 3 22 4 29 5 29 6 18 6 27 9 25 9 30 10 26 10 31 11 20 11 32 12 14 12 23 12 26 13 20 13 23 14 20 15 26 15 28 16 17 16 18 17 19 17 22 18 21 19 24 19 33 21 24 21 34 23 25 24 35 25 28 27 29 27 36 27 37 28 38 29 39 30 40 30 41 30 42 31 43 31 44 31 45</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027970853</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2165.615539041175</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">25.86259 -24.24321 1.61937 -13.34017 13.27801 -0.06216 -16.64241 14.31028 -2.33213</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.83990</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.21846</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
