<?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="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="58">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 54 55 56 57</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O N N C C C 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 H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="58">1 2 2 2 3 3 4 4 4 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 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="-1.566929"
                        y3="1.926529"
                        z3="0.606171"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.830182"
                        y3="-1.435914"
                        z3="-0.072871"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.991479"
                        y3="0.925674"
                        z3="1.268322"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.381666"
                        y3="-0.36584"
                        z3="3.001969"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.295593"
                        y3="0.914395"
                        z3="-0.483454"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.141135"
                        y3="0.974425"
                        z3="1.976341"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.620132"
                        y3="-2.456498"
                        z3="-0.767181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.033478"
                        y3="-2.378638"
                        z3="-0.137501"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.964748"
                        y3="-1.135785"
                        z3="0.693556"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.654663"
                        y3="-0.684557"
                        z3="0.668611"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.642325"
                        y3="-2.087817"
                        z3="-2.238813"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.940719"
                        y3="-3.787875"
                        z3="-0.527563"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.920467"
                        y3="-0.463271"
                        z3="1.430075"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.280205"
                        y3="0.45092"
                        z3="1.363836"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.546596"
                        y3="0.674378"
                        z3="2.142221"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.233499"
                        y3="1.125527"
                        z3="2.111607"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.675041"
                        y3="0.497257"
                        z3="-0.236256"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.458482"
                        y3="-0.070261"
                        z3="-1.164408"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.536795"
                        y3="0.570469"
                        z3="-1.489379"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.404527"
                        y3="0.538828"
                        z3="-2.071997"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.966854"
                        y3="0.115435"
                        z3="-1.226448"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.978195"
                        y3="1.391254"
                        z3="-3.195431"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.09492"
                        y3="0.436633"
                        z3="2.145583"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.846548"
                        y3="0.198563"
                        z3="-2.464089"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.097518"
                        y3="1.906076"
                        z3="-4.140059"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.174834"
                        y3="0.569768"
                        z3="2.919692"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.809044"
                        y3="-2.328564"
                        z3="-0.903944"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.248507"
                        y3="-3.256105"
                        z3="0.478048"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.081421"
                        y3="-1.100871"
                        z3="-2.397208"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.638196"
                        y3="-2.089685"
                        z3="-2.665762"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.240746"
                        y3="-2.810946"
                        z3="-2.794794"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.905625"
                        y3="-4.029827"
                        z3="0.535702"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.49058"
                        y3="-4.583176"
                        z3="-1.03214"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.921155"
                        y3="-3.790602"
                        z3="-0.916496"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.94544"
                        y3="-0.811459"
                        z3="1.455103"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.279856"
                        y3="1.212031"
                        z3="2.728146"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.945349"
                        y3="2.013111"
                        z3="2.66137"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.099204"
                        y3="1.157199"
                        z3="0.521803"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.701031"
                        y3="-0.517953"
                        z3="0.181155"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.120957"
                        y3="-0.693561"
                        z3="-1.768725"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.990233"
                        y3="-0.749685"
                        z3="-0.440923"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.536016"
                        y3="1.600511"
                        z3="-1.858709"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.107474"
                        y3="-0.0455"
                        z3="-2.285593"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.309309"
                        y3="1.12445"
                        z3="-1.486693"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.167113"
                        y3="-0.28949"
                        z3="-2.500744"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.402814"
                        y3="0.7236"
                        z3="-0.427853"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.958094"
                        y3="-0.913436"
                        z3="-0.854162"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.707833"
                        y3="0.80216"
                        z3="-3.760773"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.530837"
                        y3="2.235585"
                        z3="-2.775792"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.908931"
                        y3="1.221541"
                        z3="-2.840571"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.863923"
                        y3="-0.134841"
                        z3="-2.25374"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.458113"
                        y3="-0.425011"
                        z3="-3.271803"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.328982"
                        y3="2.510269"
                        z3="-4.942401"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.646668"
                        y3="1.084521"
                        z3="-4.60511"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.824575"
                        y3="2.528584"
                        z3="-3.614425"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.514791"
                        y3="-0.451341"
                        z3="2.741719"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-3.02314"
                        y3="1.239815"
                        z3="2.810387"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-1.818334"
                        y3="0.646102"
                        z3="3.946057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
               </bondArray>
               <formula concise="C20H32N2O3S">
                  <atomArray count="20 32 2 3 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.29059999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.5669,1.9265,.6062;1.8302,-1.4359,-.0729;.9915,.9257,1.2683;.3817,-.3658,3.002;-2.2956,.9144,-.4835;-1.1411,.9744,1.9763;2.6201,-2.4565,-.7672;4.0335,-2.3786,-.1375;3.9647,-1.1358,.6936;2.6547,-.6846,.6686;2.6423,-2.0878,-2.2388;1.9407,-3.7879,-.5276;4.9205,-.4633,1.4301;2.2802,.4509,1.3638;4.5466,.6744,2.1422;3.2335,1.1255,2.1116;-3.675,.4973,-.2363;-1.4585,-.0703,-1.1644;-4.5368,.5705,-1.4894;-.4045,.5388,-2.072;-5.9669,.1154,-1.2264;-.9782,1.3913,-3.1954;.0949,.4366,2.1456;-6.8465,.1986,-2.4641;.0975,1.9061,-4.1401;-2.1748,.5698,2.9197;4.809,-2.3286,-.9039;4.2485,-3.2561,.478;3.0814,-1.1009,-2.3972;1.6382,-2.0897,-2.6658;3.2407,-2.8109,-2.7948;1.9056,-4.0298,.5357;2.4906,-4.5832,-1.0321;.9212,-3.7906,-.9165;5.9454,-.8115,1.4551;5.2799,1.212,2.7281;2.9453,2.0131,2.6614;-4.0992,1.1572,.5218;-3.701,-.518,.1812;-2.121,-.6936,-1.7687;-.9902,-.7497,-.4409;-4.536,1.6005,-1.8587;-4.1075,-.0455,-2.2856;.3093,1.1244,-1.4867;.1671,-.2895,-2.5007;-6.4028,.7236,-.4279;-5.9581,-.9134,-.8542;-1.7078,.8022,-3.7608;-1.5308,2.2356,-2.7758;-6.9089,1.2215,-2.8406;-7.8639,-.1348,-2.2537;-6.4581,-.425,-3.2718;-.329,2.5103,-4.9424;.6467,1.0845,-4.6051;.8246,2.5286,-3.6144;-2.5148,-.4513,2.7417;-3.0231,1.2398,2.8104;-1.8183,.6461,3.9461;</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">1628</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">206</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1265</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2721.6984927931 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">5.421e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.556 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.273 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.837 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="-1.56692877"
                                 y3="1.92652879"
                                 z3="0.60617088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.83018228"
                                 y3="-1.43591442"
                                 z3="-0.0728713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.99147885"
                                 y3="0.92567415"
                                 z3="1.26832193">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.38166578"
                                 y3="-0.36583958"
                                 z3="3.00196924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.29559308"
                                 y3="0.91439543"
                                 z3="-0.48345424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.14113537"
                                 y3="0.97442519"
                                 z3="1.97634107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.62013191"
                                 y3="-2.45649815"
                                 z3="-0.7671814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.03347772"
                                 y3="-2.37863784"
                                 z3="-0.13750132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.96474831"
                                 y3="-1.13578541"
                                 z3="0.69355603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.65466332"
                                 y3="-0.68455737"
                                 z3="0.66861112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.64232473"
                                 y3="-2.08781681"
                                 z3="-2.23881315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.94071897"
                                 y3="-3.78787514"
                                 z3="-0.52756296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.92046729"
                                 y3="-0.46327085"
                                 z3="1.43007534">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.28020522"
                                 y3="0.45092023"
                                 z3="1.36383628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.54659609"
                                 y3="0.67437781"
                                 z3="2.14222093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.23349918"
                                 y3="1.12552722"
                                 z3="2.11160745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.67504095"
                                 y3="0.4972569"
                                 z3="-0.23625559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.45848231"
                                 y3="-0.07026149"
                                 z3="-1.16440834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.53679466"
                                 y3="0.57046905"
                                 z3="-1.48937926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.40452686"
                                 y3="0.53882773"
                                 z3="-2.07199681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.96685445"
                                 y3="0.11543519"
                                 z3="-1.22644827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.97819537"
                                 y3="1.39125435"
                                 z3="-3.19543142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.09492049"
                                 y3="0.43663255"
                                 z3="2.1455834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.84654833"
                                 y3="0.19856342"
                                 z3="-2.46408922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.09751809"
                                 y3="1.90607565"
                                 z3="-4.14005903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.17483432"
                                 y3="0.56976849"
                                 z3="2.91969204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.80904418"
                                 y3="-2.3285635"
                                 z3="-0.90394419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.24850715"
                                 y3="-3.25610495"
                                 z3="0.47804843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.08142117"
                                 y3="-1.10087114"
                                 z3="-2.39720758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.63819649"
                                 y3="-2.08968476"
                                 z3="-2.6657619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.24074561"
                                 y3="-2.81094622"
                                 z3="-2.79479411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.90562536"
                                 y3="-4.02982659"
                                 z3="0.53570217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.4905797"
                                 y3="-4.58317589"
                                 z3="-1.03213972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.92115453"
                                 y3="-3.79060183"
                                 z3="-0.91649589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.94543993"
                                 y3="-0.8114593"
                                 z3="1.45510257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.27985611"
                                 y3="1.21203097"
                                 z3="2.72814621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.94534923"
                                 y3="2.0131113"
                                 z3="2.66137001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.09920433"
                                 y3="1.15719909"
                                 z3="0.52180255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.70103111"
                                 y3="-0.51795318"
                                 z3="0.18115479">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.12095664"
                                 y3="-0.69356094"
                                 z3="-1.76872471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.99023315"
                                 y3="-0.74968464"
                                 z3="-0.44092282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.53601582"
                                 y3="1.60051065"
                                 z3="-1.8587085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.10747439"
                                 y3="-0.04549964"
                                 z3="-2.2855933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.30930924"
                                 y3="1.12445019"
                                 z3="-1.4866932">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.16711255"
                                 y3="-0.28948955"
                                 z3="-2.50074392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.40281419"
                                 y3="0.72360014"
                                 z3="-0.42785253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.95809402"
                                 y3="-0.91343627"
                                 z3="-0.85416225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.70783312"
                                 y3="0.8021604"
                                 z3="-3.76077253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.53083731"
                                 y3="2.23558466"
                                 z3="-2.77579207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.90893067"
                                 y3="1.22154108"
                                 z3="-2.84057118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.86392337"
                                 y3="-0.13484085"
                                 z3="-2.25374038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.4581126"
                                 y3="-0.42501067"
                                 z3="-3.27180287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.32898224"
                                 y3="2.51026892"
                                 z3="-4.94240071">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.64666783"
                                 y3="1.08452084"
                                 z3="-4.60510991">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.82457546"
                                 y3="2.52858373"
                                 z3="-3.61442511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.51479144"
                                 y3="-0.45134096"
                                 z3="2.74171938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.02314038"
                                 y3="1.23981521"
                                 z3="2.81038746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.81833416"
                                 y3="0.64610184"
                                 z3="3.94605655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H32N2O3S">
                           <atomArray count="20 32 2 3 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.29059999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.5669,1.9265,.6062;1.8302,-1.4359,-.0729;.9915,.9257,1.2683;.3817,-.3658,3.002;-2.2956,.9144,-.4835;-1.1411,.9744,1.9763;2.6201,-2.4565,-.7672;4.0335,-2.3786,-.1375;3.9647,-1.1358,.6936;2.6547,-.6846,.6686;2.6423,-2.0878,-2.2388;1.9407,-3.7879,-.5276;4.9205,-.4633,1.4301;2.2802,.4509,1.3638;4.5466,.6744,2.1422;3.2335,1.1255,2.1116;-3.675,.4973,-.2363;-1.4585,-.0703,-1.1644;-4.5368,.5705,-1.4894;-.4045,.5388,-2.072;-5.9669,.1154,-1.2264;-.9782,1.3913,-3.1954;.0949,.4366,2.1456;-6.8465,.1986,-2.4641;.0975,1.9061,-4.1401;-2.1748,.5698,2.9197;4.809,-2.3286,-.9039;4.2485,-3.2561,.478;3.0814,-1.1009,-2.3972;1.6382,-2.0897,-2.6658;3.2407,-2.8109,-2.7948;1.9056,-4.0298,.5357;2.4906,-4.5832,-1.0321;.9212,-3.7906,-.9165;5.9454,-.8115,1.4551;5.2799,1.212,2.7281;2.9453,2.0131,2.6614;-4.0992,1.1572,.5218;-3.701,-.518,.1812;-2.121,-.6936,-1.7687;-.9902,-.7497,-.4409;-4.536,1.6005,-1.8587;-4.1075,-.0455,-2.2856;.3093,1.1245,-1.4867;.1671,-.2895,-2.5007;-6.4028,.7236,-.4279;-5.9581,-.9134,-.8542;-1.7078,.8022,-3.7608;-1.5308,2.2356,-2.7758;-6.9089,1.2215,-2.8406;-7.8639,-.1348,-2.2537;-6.4581,-.425,-3.2718;-.329,2.5103,-4.9424;.6467,1.0845,-4.6051;.8246,2.5286,-3.6144;-2.5148,-.4513,2.7417;-3.0231,1.2398,2.8104;-1.8183,.6461,3.9461;</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 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">
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                        id="a1"
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                        y3="1.926529"
                        z3="0.606171"/>
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                        y3="-1.435914"
                        z3="-0.072871"/>
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                        id="a3"
                        x3="0.991479"
                        y3="0.925674"
                        z3="1.268322"/>
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                        x3="0.381666"
                        y3="-0.36584"
                        z3="3.001969"/>
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                        id="a5"
                        x3="-2.295593"
                        y3="0.914395"
                        z3="-0.483454"/>
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                        id="a6"
                        x3="-1.141135"
                        y3="0.974425"
                        z3="1.976341"/>
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                        id="a7"
                        x3="2.620132"
                        y3="-2.456498"
                        z3="-0.767181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.033478"
                        y3="-2.378638"
                        z3="-0.137501"/>
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                        id="a9"
                        x3="3.964748"
                        y3="-1.135785"
                        z3="0.693556"/>
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                        id="a10"
                        x3="2.654663"
                        y3="-0.684557"
                        z3="0.668611"/>
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                        id="a11"
                        x3="2.642325"
                        y3="-2.087817"
                        z3="-2.238813"/>
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                        id="a12"
                        x3="1.940719"
                        y3="-3.787875"
                        z3="-0.527563"/>
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                        id="a13"
                        x3="4.920467"
                        y3="-0.463271"
                        z3="1.430075"/>
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                        id="a14"
                        x3="2.280205"
                        y3="0.45092"
                        z3="1.363836"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.546596"
                        y3="0.674378"
                        z3="2.142221"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.233499"
                        y3="1.125527"
                        z3="2.111607"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.675041"
                        y3="0.497257"
                        z3="-0.236256"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.458482"
                        y3="-0.070261"
                        z3="-1.164408"/>
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                        id="a19"
                        x3="-4.536795"
                        y3="0.570469"
                        z3="-1.489379"/>
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                        id="a20"
                        x3="-0.404527"
                        y3="0.538828"
                        z3="-2.071997"/>
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                        id="a21"
                        x3="-5.966854"
                        y3="0.115435"
                        z3="-1.226448"/>
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                        id="a22"
                        x3="-0.978195"
                        y3="1.391254"
                        z3="-3.195431"/>
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                        id="a23"
                        x3="0.09492"
                        y3="0.436633"
                        z3="2.145583"/>
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                        id="a24"
                        x3="-6.846548"
                        y3="0.198563"
                        z3="-2.464089"/>
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                        id="a25"
                        x3="0.097518"
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                        z3="-4.140059"/>
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                        id="a26"
                        x3="-2.174834"
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                        z3="2.919692"/>
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                        id="a27"
                        x3="4.809044"
                        y3="-2.328564"
                        z3="-0.903944"/>
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                        id="a28"
                        x3="4.248507"
                        y3="-3.256105"
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                        id="a29"
                        x3="3.081421"
                        y3="-1.100871"
                        z3="-2.397208"/>
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                        x3="1.638196"
                        y3="-2.089685"
                        z3="-2.665762"/>
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                        id="a31"
                        x3="3.240746"
                        y3="-2.810946"
                        z3="-2.794794"/>
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                        id="a33"
                        x3="2.49058"
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                        z3="-1.03214"/>
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                        x3="0.921155"
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                        x3="5.94544"
                        y3="-0.811459"
                        z3="1.455103"/>
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                        id="a36"
                        x3="5.279856"
                        y3="1.212031"
                        z3="2.728146"/>
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                        x3="2.945349"
                        y3="2.013111"
                        z3="2.66137"/>
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                        id="a38"
                        x3="-4.099204"
                        y3="1.157199"
                        z3="0.521803"/>
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                        id="a39"
                        x3="-3.701031"
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                        z3="0.181155"/>
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                        x3="-2.120957"
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                        z3="-1.768725"/>
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                        id="a41"
                        x3="-0.990233"
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                        z3="-0.440923"/>
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                        id="a42"
                        x3="-4.536016"
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                        z3="-1.858709"/>
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                        id="a43"
                        x3="-4.107474"
                        y3="-0.0455"
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                        x3="0.309309"
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                        z3="-1.486693"/>
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                        z3="-2.500744"/>
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                        id="a48"
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                        z3="-3.760773"/>
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                        id="a49"
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                        z3="-2.775792"/>
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                        id="a50"
                        x3="-6.908931"
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                        z3="-2.840571"/>
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                        id="a51"
                        x3="-7.863923"
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                        z3="-2.25374"/>
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                        id="a52"
                        x3="-6.458113"
                        y3="-0.425011"
                        z3="-3.271803"/>
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                        id="a53"
                        x3="-0.328982"
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                        z3="-4.942401"/>
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                        id="a54"
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                        z3="-4.60511"/>
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                        id="a55"
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                        z3="-3.614425"/>
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                        id="a56"
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                        id="a57"
                        x3="-3.02314"
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                        z3="2.810387"/>
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                        id="a58"
                        x3="-1.818334"
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                        z3="3.946057"/>
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               <bondArray>
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                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
               </bondArray>
               <formula concise="C20H32N2O3S">
                  <atomArray count="20 32 2 3 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.29059999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.5669,1.9265,.6062;1.8302,-1.4359,-.0729;.9915,.9257,1.2683;.3817,-.3658,3.002;-2.2956,.9144,-.4835;-1.1411,.9744,1.9763;2.6201,-2.4565,-.7672;4.0335,-2.3786,-.1375;3.9647,-1.1358,.6936;2.6547,-.6846,.6686;2.6423,-2.0878,-2.2388;1.9407,-3.7879,-.5276;4.9205,-.4633,1.4301;2.2802,.4509,1.3638;4.5466,.6744,2.1422;3.2335,1.1255,2.1116;-3.675,.4973,-.2363;-1.4585,-.0703,-1.1644;-4.5368,.5705,-1.4894;-.4045,.5388,-2.072;-5.9669,.1154,-1.2264;-.9782,1.3913,-3.1954;.0949,.4366,2.1456;-6.8465,.1986,-2.4641;.0975,1.9061,-4.1401;-2.1748,.5698,2.9197;4.809,-2.3286,-.9039;4.2485,-3.2561,.478;3.0814,-1.1009,-2.3972;1.6382,-2.0897,-2.6658;3.2407,-2.8109,-2.7948;1.9056,-4.0298,.5357;2.4906,-4.5832,-1.0321;.9212,-3.7906,-.9165;5.9454,-.8115,1.4551;5.2799,1.212,2.7281;2.9453,2.0131,2.6614;-4.0992,1.1572,.5218;-3.701,-.518,.1812;-2.121,-.6936,-1.7687;-.9902,-.7497,-.4409;-4.536,1.6005,-1.8587;-4.1075,-.0455,-2.2856;.3093,1.1244,-1.4867;.1671,-.2895,-2.5007;-6.4028,.7236,-.4279;-5.9581,-.9134,-.8542;-1.7078,.8022,-3.7608;-1.5308,2.2356,-2.7758;-6.9089,1.2215,-2.8406;-7.8639,-.1348,-2.2537;-6.4581,-.425,-3.2718;-.329,2.5103,-4.9424;.6467,1.0845,-4.6051;.8246,2.5286,-3.6144;-2.5148,-.4513,2.7417;-3.0231,1.2398,2.8104;-1.8183,.6461,3.9461;</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">1.4295</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">GAUSSIAN VDW</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! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3370</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2782.4884</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1603.1421</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1514.92666079</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2721.69849279</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4236.62515358</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7482.52430245</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3245.89914887</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02747278</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3024.03274284</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1509.10608205</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00385697</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">103.000145594141</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">103.000145594141</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">206.000291188282</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-129.012836496707</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1265">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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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118.9973 119.0624 119.0914 119.2868 119.4957 119.5865 119.7356 119.8545 119.8740 120.1276 120.2793 120.4072 120.4651 120.6379 120.7302 121.0179 121.1392 121.3450 121.5658 121.7444 121.9535 122.0005 122.1238 122.2260 122.4992 122.7668 122.9359 123.1290 123.2911 123.5593 123.5817 123.6311 123.9881 124.2491 124.4569 124.6194 124.6827 125.1281 125.1539 125.2954 125.3327 125.4376 125.9792 126.2815 126.9547 127.1313 127.1825 127.5736 127.7034 127.8695 128.0642 128.4041 128.6696 128.7653 129.0059 129.1655 129.2736 129.4388 129.5242 129.7409 129.8684 129.9101 129.9560 130.3318 130.4081 130.4327 130.6891 130.7513 131.0362 131.1162 131.3459 131.4535 131.5954 131.8843 131.9883 132.1013 132.2089 132.3611 132.6475 132.8686 133.0336 133.2213 133.4610 133.6976 133.7380 133.9888 134.0459 134.3998 134.6433 134.9984 135.2426 135.4433 135.6857 135.9719 136.2362 136.4718 136.6106 136.8720 136.9505 137.2479 137.3374 137.4156 137.5359 137.7055 137.9249 138.2795 138.3561 138.5566 138.6982 138.8860 139.3754 139.3805 139.5561 139.6868 139.9632 140.2006 140.3949 140.7653 140.9680 141.3142 141.6055 141.6191 141.8357 142.1047 142.5745 142.8535 143.1479 143.3310 143.6020 143.7418 143.9523 144.1297 144.2918 144.5659 144.8004 145.0168 145.2681 145.3356 145.4272 145.5737 145.7977 146.0663 146.1897 146.2932 146.3899 146.4947 146.6262 146.7502 146.9385 147.1094 147.2922 147.6823 147.9220 148.0881 148.2290 148.3462 148.6305 148.7261 148.8491 149.0312 149.0918 149.1788 149.4056 149.5884 149.6618 149.7826 149.9537 150.0700 150.2254 150.4349 150.4914 150.6740 150.8119 150.9460 151.1365 151.2659 151.5096 151.5625 151.9011 152.1487 152.3297 152.9435 153.0977 153.2306 153.3330 153.6277 153.7805 153.8068 153.9469 154.0575 154.1884 154.4559 154.5623 154.7002 154.8732 155.0418 155.1641 155.2175 155.4686 155.5715 155.7627 155.8899 156.1849 156.5309 156.8161 156.9855 157.2876 157.4225 157.6731 157.9016 157.9849 158.0521 158.3034 158.4978 158.6298 158.8568 158.8937 159.0460 159.3358 159.4665 159.9427 160.1266 160.3847 160.4596 160.7100 160.9698 161.4341 161.9038 162.5531 162.8892 163.4253 163.4686 164.1967 164.5081 165.3170 166.7019 168.0133 169.3847 169.5404 170.3116 172.0801 173.2629 176.3008 177.1367 178.0037 178.7591 180.9750 182.1194 185.3435 186.7981 188.0092 188.5774 189.8235 190.0481 190.5932 192.4007 192.8838 193.3520 194.5308 194.6599 195.6036 196.5525 198.1594 202.7704 204.3272 206.6246 207.9575 208.7711 250.8344 254.9922 262.8212 550.5363 617.9820 624.3904 633.1647 633.4263 634.8388 637.4671 639.3320 639.3820 640.7204 641.0230 642.2671 643.3400 644.3752 645.6184 646.0209 646.2018 646.5442 647.2968 650.6967 657.4010 893.1416 897.3172 1198.8822 1211.9503 1216.5380</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="58">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 54 55 56 57</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O N N C C C 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 H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="58">0.018971 -0.359381 -0.319709 -0.487276 -0.131294 -0.156960 0.364606 -0.130485 -0.117796 0.301565 -0.345838 -0.302902 -0.173918 0.062974 -0.166652 -0.173821 -0.102103 -0.151097 -0.094880 -0.110265 -0.083459 -0.069511 0.478112 -0.280418 -0.282432 -0.183085 0.097770 0.095218 0.114369 0.101650 0.112451 0.100258 0.101661 0.099581 0.149147 0.154909 0.148516 0.090225 0.094238 0.116548 0.108783 0.057993 0.061989 0.065131 0.064836 0.059703 0.057400 0.055603 0.053238 0.079088 0.090183 0.078917 0.090226 0.077349 0.080399 0.120810 0.103095 0.115772</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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 54 55 56 57</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O N N C C C 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 H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="58">15.9810 8.3594 8.3197 8.4873 7.1313 7.1570 5.6354 6.1305 6.1178 5.6984 6.3458 6.3029 6.1739 5.9370 6.1667 6.1738 6.1021 6.1511 6.0949 6.1103 6.0835 6.0695 5.5219 6.2804 6.2824 6.1831 0.9022 0.9048 0.8856 0.8983 0.8875 0.8997 0.8983 0.9004 0.8509 0.8451 0.8515 0.9098 0.9058 0.8835 0.8912 0.9420 0.9380 0.9349 0.9352 0.9403 0.9426 0.9444 0.9468 0.9209 0.9098 0.9211 0.9098 0.9227 0.9196 0.8792 0.8969 0.8842</array>
                     <array dataType="xsd:double" dictRef="o:za" size="58">16.0000 8.0000 8.0000 8.0000 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 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 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="58">0.0190 -0.3594 -0.3197 -0.4873 -0.1313 -0.1570 0.3646 -0.1305 -0.1178 0.3016 -0.3458 -0.3029 -0.1739 0.0630 -0.1667 -0.1738 -0.1021 -0.1511 -0.0949 -0.1103 -0.0835 -0.0695 0.4781 -0.2804 -0.2824 -0.1831 0.0978 0.0952 0.1144 0.1017 0.1125 0.1003 0.1017 0.0996 0.1491 0.1549 0.1485 0.0902 0.0942 0.1165 0.1088 0.0580 0.0620 0.0651 0.0648 0.0597 0.0574 0.0556 0.0532 0.0791 0.0902 0.0789 0.0902 0.0773 0.0804 0.1208 0.1031 0.1158</array>
                     <array dataType="xsd:double" dictRef="o:va" size="58">2.3459 2.0833 2.0952 2.0245 2.9790 3.1785 3.6879 4.0289 3.7021 3.9234 3.9692 3.9617 3.9485 3.7806 3.8912 4.0056 3.9214 3.9178 3.8558 3.8432 3.8864 3.8648 4.2601 3.9511 3.9540 3.8924 1.0045 1.0065 0.9963 1.0001 1.0066 1.0037 1.0027 1.0055 0.9969 0.9901 0.9969 1.0097 0.9932 0.9889 1.0209 1.0201 1.0165 1.0218 1.0215 1.0061 1.0082 1.0084 1.0229 1.0002 1.0042 1.0007 1.0040 1.0004 0.9999 0.9870 1.0081 1.0017</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="58">2.3459 2.0833 2.0952 2.0245 2.9790 3.1785 3.6879 4.0289 3.7021 3.9234 3.9692 3.9617 3.9485 3.7806 3.8912 4.0056 3.9214 3.9178 3.8558 3.8432 3.8864 3.8648 4.2601 3.9511 3.9540 3.8924 1.0045 1.0065 0.9963 1.0001 1.0066 1.0037 1.0027 1.0055 0.9969 0.9901 0.9969 1.0097 0.9932 0.9889 1.0209 1.0201 1.0165 1.0218 1.0215 1.0061 1.0082 1.0084 1.0229 1.0002 1.0042 1.0007 1.0040 1.0004 0.9999 0.9870 1.0081 1.0017</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="58">-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 -0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="59">1.1483 0.9668 0.7913 1.1403 0.8737 1.1050 1.8632 0.9268 0.8740 1.2481 0.9096 0.9525 0.9432 0.9435 0.9677 1.0046 0.9939 1.3120 1.3853 1.3436 0.9812 0.9978 0.9868 0.9863 0.9852 0.9920 1.4298 0.9803 1.4357 1.4231 0.9897 0.9760 0.9345 0.9896 1.0013 0.9278 1.0019 1.0064 0.9380 0.9986 1.0091 0.9370 1.0037 1.0030 0.9398 1.0025 1.0033 0.9335 1.0045 1.0000 0.9955 1.0004 0.9961 1.0024 0.9970 0.9965 0.9824 0.9801 0.9750</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="59">0 4 0 5 1 6 1 9 2 13 2 22 3 22 4 16 4 17 5 22 5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.031281371</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1514.957942159120</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-24.82709 24.54713 -0.27996 -9.22561 8.11170 -1.11391 -30.33627 28.92960 -1.40667</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.81601</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.61592</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
