<?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="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">S O N N C C C 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="59">1 2 3 3 4 4 4 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="-4.471482"
                        y3="-0.059679"
                        z3="-1.542338"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.237704"
                        y3="0.805726"
                        z3="0.63047"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.863897"
                        y3="0.101189"
                        z3="-1.436685"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.861445"
                        y3="0.165379"
                        z3="0.605846"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.000463"
                        y3="1.545098"
                        z3="-0.819732"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.15021"
                        y3="-0.864101"
                        z3="-0.46154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.55912"
                        y3="0.261928"
                        z3="-0.899747"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.767638"
                        y3="2.78342"
                        z3="-1.225541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.432671"
                        y3="-2.258577"
                        z3="-0.513172"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.864372"
                        y3="0.127974"
                        z3="1.680568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.288519"
                        y3="1.680356"
                        z3="-0.321485"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.433006"
                        y3="-0.694846"
                        z3="0.047677"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.997447"
                        y3="0.568725"
                        z3="0.102874"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.117531"
                        y3="3.615031"
                        z3="0.009034"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.000655"
                        y3="3.619565"
                        z3="-2.246585"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.387089"
                        y3="-3.153096"
                        z3="-1.441764"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.536864"
                        y3="-2.868911"
                        z3="0.883894"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.010678"
                        y3="0.078938"
                        z3="-0.716352"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.061382"
                        y3="0.264933"
                        z3="2.972801"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.608882"
                        y3="-1.205004"
                        z3="1.69426"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.83894"
                        y3="1.298215"
                        z3="1.573979"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.242944"
                        y3="-0.122083"
                        z3="0.518112"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.485219"
                        y3="-0.817476"
                        z3="-0.660373"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.066815"
                        y3="-0.288723"
                        z3="1.621974"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.560032"
                        y3="-1.692962"
                        z3="-0.719173"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.145729"
                        y3="-1.15767"
                        z3="1.543896"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.393723"
                        y3="-1.867835"
                        z3="0.377543"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.70409"
                        y3="2.473249"
                        z3="-1.692015"/>
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                        id="a29"
                        x3="-1.441817"
                        y3="-2.197431"
                        z3="-0.92248"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.749047"
                        y3="2.658549"
                        z3="-0.249635"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.985686"
                        y3="-1.55657"
                        z3="0.401839"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.985174"
                        y3="0.127718"
                        z3="-2.437739"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.219376"
                        y3="3.99491"
                        z3="0.499717"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.676158"
                        y3="3.029523"
                        z3="0.740986"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.731829"
                        y3="4.472661"
                        z3="-0.269513"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.602438"
                        y3="4.472625"
                        z3="-2.563174"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.246713"
                        y3="3.039183"
                        z3="-3.136196"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.929431"
                        y3="4.01377"
                        z3="-1.833826"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.402146"
                        y3="-3.298962"
                        z3="-1.067178"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.075979"
                        y3="-4.137185"
                        z3="-1.528609"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.458433"
                        y3="-2.729824"
                        z3="-2.444449"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.445765"
                        y3="-3.014656"
                        z3="1.335852"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.123861"
                        y3="-2.239081"
                        z3="1.554667"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.022866"
                        y3="-3.844534"
                        z3="0.834613"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.911631"
                        y3="0.272656"
                        z3="0.937047"/>
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                        id="a46"
                        x3="-2.510234"
                        y3="1.207659"
                        z3="3.000378"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.344405"
                        y3="-0.552029"
                        z3="3.083326"/>
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                        id="a48"
                        x3="-3.727801"
                        y3="0.243182"
                        z3="3.833989"/>
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                        id="a49"
                        x3="-3.911002"
                        y3="-2.040152"
                        z3="1.777826"/>
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                        id="a50"
                        x3="-5.201174"
                        y3="-1.341892"
                        z3="0.791538"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.281175"
                        y3="-1.241941"
                        z3="2.552638"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.503203"
                        y3="1.302947"
                        z3="2.439397"/>
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                        id="a53"
                        x3="-5.449298"
                        y3="1.230294"
                        z3="0.675827"/>
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                        id="a54"
                        x3="-4.304691"
                        y3="2.249876"
                        z3="1.556633"/>
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                        id="a55"
                        x3="3.850186"
                        y3="-0.681027"
                        z3="-1.526474"/>
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                        id="a56"
                        x3="4.868605"
                        y3="0.264988"
                        z3="2.530938"/>
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                        id="a57"
                        x3="5.748633"
                        y3="-2.236227"
                        z3="-1.635773"/>
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                        id="a58"
                        x3="6.790715"
                        y3="-1.281147"
                        z3="2.403868"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.232639"
                        y3="-2.548356"
                        z3="0.320884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
               </bondArray>
               <formula concise="C23H32N2OS">
                  <atomArray count="23 32 2 1 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.32389999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16,24-25H,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,19,20,21,27,25,26,23,24,11,12,8,9,22,13,5,6,7,18,10,3,4,2,1/E:(1,2,3,4)(5,6,7)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:59nS1ONNC3C3C3CCCC3C3C3CCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s6;s4;s5;s6;s2s11s12;s8;s8;s9;s9;s1s3s4;s10;s10;s10;s2;s22;s22;s23;s24;s25s26;s8;s9;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;/rC:-4.4715,-.0597,-1.5423;3.2377,.8057,.6305;-1.8639,.1012,-1.4367;-2.8614,.1654,.6058;-.0005,1.5451,-.8197;.1502,-.8641,-.4615;-.5591,.2619,-.8997;-.7676,2.7834,-1.2255;-.4327,-2.2586,-.5132;-3.8644,.128,1.6806;1.2885,1.6804,-.3215;1.433,-.6948,.0477;1.9974,.5687,.1029;-1.1175,3.615,.009;-.0007,3.6196,-2.2466;.3871,-3.1531,-1.4418;-.5369,-2.8689,.8839;-3.0107,.0789,-.7164;-3.0614,.2649,2.9728;-4.6089,-1.205,1.6943;-4.8389,1.2982,1.574;4.2429,-.1221,.5181;4.4852,-.8175,-.6604;5.0668,-.2887,1.622;5.56,-1.693,-.7192;6.1457,-1.1577,1.5439;6.3937,-1.8678,.3775;-1.7041,2.4732,-1.692;-1.4418,-2.1974,-.9225;1.749,2.6585,-.2496;1.9857,-1.5566,.4018;-1.9852,.1277,-2.4377;-.2194,3.9949,.4997;-1.6762,3.0295,.741;-1.7318,4.4727,-.2695;-.6024,4.4726,-2.5632;.2467,3.0392,-3.1362;.9294,4.0138,-1.8338;1.4021,-3.299,-1.0672;-.076,-4.1372,-1.5286;.4584,-2.7298,-2.4444;.4458,-3.0147,1.3359;-1.1239,-2.2391,1.5547;-1.0229,-3.8445,.8346;-1.9116,.2727,.937;-2.5102,1.2077,3.0004;-2.3444,-.552,3.0833;-3.7278,.2432,3.834;-3.911,-2.0402,1.7778;-5.2012,-1.3419,.7915;-5.2812,-1.2419,2.5526;-5.5032,1.3029,2.4394;-5.4493,1.2303,.6758;-4.3047,2.2499,1.5566;3.8502,-.681,-1.5265;4.8686,.265,2.5309;5.7486,-2.2362,-1.6358;6.7907,-1.2811,2.4039;7.2326,-2.5484,.3209;</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">1677</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">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1296</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2726.0484643266 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">2.601e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.424 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">0.438 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.875 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="-4.47148244"
                                 y3="-0.05967929"
                                 z3="-1.54233764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.23770445"
                                 y3="0.80572551"
                                 z3="0.63047023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.8638966"
                                 y3="0.10118899"
                                 z3="-1.43668541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.86144481"
                                 y3="0.16537907"
                                 z3="0.60584601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.00046335"
                                 y3="1.54509835"
                                 z3="-0.81973178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.15021021"
                                 y3="-0.86410098"
                                 z3="-0.46153982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.55911954"
                                 y3="0.26192758"
                                 z3="-0.89974676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.76763809"
                                 y3="2.78342045"
                                 z3="-1.22554063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.43267127"
                                 y3="-2.2585772"
                                 z3="-0.51317211">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.86437175"
                                 y3="0.12797426"
                                 z3="1.68056777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.28851858"
                                 y3="1.6803565"
                                 z3="-0.32148471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.43300609"
                                 y3="-0.69484625"
                                 z3="0.04767749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.99744722"
                                 y3="0.56872526"
                                 z3="0.10287424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.11753089"
                                 y3="3.61503086"
                                 z3="0.00903438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.00065541"
                                 y3="3.61956515"
                                 z3="-2.24658528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.3870889"
                                 y3="-3.15309636"
                                 z3="-1.44176419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.53686421"
                                 y3="-2.86891104"
                                 z3="0.8838936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.01067843"
                                 y3="0.07893786"
                                 z3="-0.71635222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.06138223"
                                 y3="0.26493314"
                                 z3="2.97280084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.60888238"
                                 y3="-1.20500434"
                                 z3="1.69426029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.83894005"
                                 y3="1.29821484"
                                 z3="1.57397943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.24294384"
                                 y3="-0.12208307"
                                 z3="0.51811208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.48521854"
                                 y3="-0.81747572"
                                 z3="-0.66037296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.06681515"
                                 y3="-0.28872316"
                                 z3="1.62197401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.56003207"
                                 y3="-1.69296238"
                                 z3="-0.71917268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.14572911"
                                 y3="-1.15767014"
                                 z3="1.54389646">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.39372314"
                                 y3="-1.86783477"
                                 z3="0.37754288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.70408974"
                                 y3="2.47324884"
                                 z3="-1.69201539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.44181707"
                                 y3="-2.19743075"
                                 z3="-0.92247954">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.74904713"
                                 y3="2.65854863"
                                 z3="-0.2496347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.98568629"
                                 y3="-1.55657001"
                                 z3="0.40183918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.98517365"
                                 y3="0.12771775"
                                 z3="-2.43773866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.21937625"
                                 y3="3.99490994"
                                 z3="0.49971651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.67615805"
                                 y3="3.02952301"
                                 z3="0.74098611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.73182852"
                                 y3="4.47266068"
                                 z3="-0.26951278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.60243843"
                                 y3="4.47262495"
                                 z3="-2.56317435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.24671271"
                                 y3="3.03918295"
                                 z3="-3.13619618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.92943147"
                                 y3="4.01376965"
                                 z3="-1.83382649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.40214596"
                                 y3="-3.29896239"
                                 z3="-1.0671784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.075979"
                                 y3="-4.13718451"
                                 z3="-1.52860878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.45843328"
                                 y3="-2.72982409"
                                 z3="-2.44444889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.44576481"
                                 y3="-3.01465648"
                                 z3="1.3358525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.12386084"
                                 y3="-2.23908105"
                                 z3="1.55466702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.02286601"
                                 y3="-3.844534"
                                 z3="0.83461343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.91163146"
                                 y3="0.27265599"
                                 z3="0.93704694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.51023442"
                                 y3="1.20765859"
                                 z3="3.00037849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.34440514"
                                 y3="-0.55202863"
                                 z3="3.08332586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.72780102"
                                 y3="0.24318171"
                                 z3="3.83398933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.91100203"
                                 y3="-2.04015191"
                                 z3="1.77782587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.20117438"
                                 y3="-1.34189246"
                                 z3="0.79153773">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.28117542"
                                 y3="-1.24194132"
                                 z3="2.55263841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.5032027"
                                 y3="1.30294746"
                                 z3="2.43939733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.44929833"
                                 y3="1.23029428"
                                 z3="0.67582748">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.30469133"
                                 y3="2.24987622"
                                 z3="1.55663308">
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.8501865"
                                 y3="-0.68102688"
                                 z3="-1.52647444">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
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                                 id="a56"
                                 x3="4.86860509"
                                 y3="0.26498779"
                                 z3="2.53093837">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
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                                 id="a57"
                                 x3="5.74863266"
                                 y3="-2.23622726"
                                 z3="-1.63577344">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.79071453"
                                 y3="-1.28114735"
                                 z3="2.40386792">
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                           </atom>
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                                 id="a59"
                                 x3="7.23263892"
                                 y3="-2.548356"
                                 z3="0.32088356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H32N2OS">
                           <atomArray count="23 32 2 1 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.32389999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16,24-25H,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,19,20,21,27,25,26,23,24,11,12,8,9,22,13,5,6,7,18,10,3,4,2,1/E:(1,2,3,4)(5,6,7)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:59nS1ONNC3C3C3CCCC3C3C3CCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s6;s4;s5;s6;s2s11s12;s8;s8;s9;s9;s1s3s4;s10;s10;s10;s2;s22;s22;s23;s24;s25s26;s8;s9;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;/rC:-4.4715,-.0597,-1.5423;3.2377,.8057,.6305;-1.8639,.1012,-1.4367;-2.8614,.1654,.6058;-.0005,1.5451,-.8197;.1502,-.8641,-.4615;-.5591,.2619,-.8997;-.7676,2.7834,-1.2255;-.4327,-2.2586,-.5132;-3.8644,.128,1.6806;1.2885,1.6804,-.3215;1.433,-.6948,.0477;1.9974,.5687,.1029;-1.1175,3.615,.009;-.0007,3.6196,-2.2466;.3871,-3.1531,-1.4418;-.5369,-2.8689,.8839;-3.0107,.0789,-.7164;-3.0614,.2649,2.9728;-4.6089,-1.205,1.6943;-4.8389,1.2982,1.574;4.2429,-.1221,.5181;4.4852,-.8175,-.6604;5.0668,-.2887,1.622;5.56,-1.693,-.7192;6.1457,-1.1577,1.5439;6.3937,-1.8678,.3775;-1.7041,2.4732,-1.692;-1.4418,-2.1974,-.9225;1.749,2.6585,-.2496;1.9857,-1.5566,.4018;-1.9852,.1277,-2.4377;-.2194,3.9949,.4997;-1.6762,3.0295,.741;-1.7318,4.4727,-.2695;-.6024,4.4726,-2.5632;.2467,3.0392,-3.1362;.9294,4.0138,-1.8338;1.4021,-3.299,-1.0672;-.076,-4.1372,-1.5286;.4584,-2.7298,-2.4444;.4458,-3.0147,1.3359;-1.1239,-2.2391,1.5547;-1.0229,-3.8445,.8346;-1.9116,.2727,.937;-2.5102,1.2077,3.0004;-2.3444,-.552,3.0833;-3.7278,.2432,3.834;-3.911,-2.0402,1.7778;-5.2012,-1.3419,.7915;-5.2812,-1.2419,2.5526;-5.5032,1.3029,2.4394;-5.4493,1.2303,.6758;-4.3047,2.2499,1.5566;3.8502,-.681,-1.5265;4.8686,.265,2.5309;5.7486,-2.2362,-1.6358;6.7907,-1.2811,2.4039;7.2326,-2.5484,.3209;</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 "WATER"</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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                        z3="0.605846"/>
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                        x3="-0.55912"
                        y3="0.261928"
                        z3="-0.899747"/>
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                        x3="-0.767638"
                        y3="2.78342"
                        z3="-1.225541"/>
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                        z3="-0.513172"/>
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                        z3="-0.321485"/>
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                        id="a12"
                        x3="1.433006"
                        y3="-0.694846"
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                        id="a13"
                        x3="1.997447"
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                        id="a14"
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                        x3="-0.000655"
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                        id="a22"
                        x3="4.242944"
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                        id="a23"
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                        x3="5.066815"
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                        id="a57"
                        x3="5.748633"
                        y3="-2.236227"
                        z3="-1.635773"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.790715"
                        y3="-1.281147"
                        z3="2.403868"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.232639"
                        y3="-2.548356"
                        z3="0.320884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
               </bondArray>
               <formula concise="C23H32N2OS">
                  <atomArray count="23 32 2 1 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.32389999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16,24-25H,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,19,20,21,27,25,26,23,24,11,12,8,9,22,13,5,6,7,18,10,3,4,2,1/E:(1,2,3,4)(5,6,7)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:59nS1ONNC3C3C3CCCC3C3C3CCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s6;s4;s5;s6;s2s11s12;s8;s8;s9;s9;s1s3s4;s10;s10;s10;s2;s22;s22;s23;s24;s25s26;s8;s9;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;/rC:-4.4715,-.0597,-1.5423;3.2377,.8057,.6305;-1.8639,.1012,-1.4367;-2.8614,.1654,.6058;-.0005,1.5451,-.8197;.1502,-.8641,-.4615;-.5591,.2619,-.8997;-.7676,2.7834,-1.2255;-.4327,-2.2586,-.5132;-3.8644,.128,1.6806;1.2885,1.6804,-.3215;1.433,-.6948,.0477;1.9974,.5687,.1029;-1.1175,3.615,.009;-.0007,3.6196,-2.2466;.3871,-3.1531,-1.4418;-.5369,-2.8689,.8839;-3.0107,.0789,-.7164;-3.0614,.2649,2.9728;-4.6089,-1.205,1.6943;-4.8389,1.2982,1.574;4.2429,-.1221,.5181;4.4852,-.8175,-.6604;5.0668,-.2887,1.622;5.56,-1.693,-.7192;6.1457,-1.1577,1.5439;6.3937,-1.8678,.3775;-1.7041,2.4732,-1.692;-1.4418,-2.1974,-.9225;1.749,2.6585,-.2496;1.9857,-1.5566,.4018;-1.9852,.1277,-2.4377;-.2194,3.9949,.4997;-1.6762,3.0295,.741;-1.7318,4.4727,-.2695;-.6024,4.4726,-2.5632;.2467,3.0392,-3.1362;.9294,4.0138,-1.8338;1.4021,-3.299,-1.0672;-.076,-4.1372,-1.5286;.4584,-2.7298,-2.4444;.4458,-3.0147,1.3359;-1.1239,-2.2391,1.5547;-1.0229,-3.8445,.8346;-1.9116,.2727,.937;-2.5102,1.2077,3.0004;-2.3444,-.552,3.0833;-3.7278,.2432,3.834;-3.911,-2.0402,1.7778;-5.2012,-1.3419,.7915;-5.2812,-1.2419,2.5526;-5.5032,1.3029,2.4394;-5.4493,1.2303,.6758;-4.3047,2.2499,1.5566;3.8502,-.681,-1.5265;4.8686,.265,2.5309;5.7486,-2.2362,-1.6358;6.7907,-1.2811,2.4039;7.2326,-2.5484,.3209;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</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 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3327</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2925.4089</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1621.9389</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1478.77979843</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2726.04846433</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4204.82826276</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7434.80053832</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3229.97227555</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03140493</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2951.80064551</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1473.02084707</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00390962</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000222115191</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000222115191</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000444230382</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-128.082567921461</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1296">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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131.8626 131.8725 131.9735 132.0955 132.2050 132.3041 132.4982 132.6052 132.6620 132.8185 132.9976 133.0851 133.1405 133.3219 133.3338 133.4224 133.5153 133.5941 133.7119 133.9062 134.1595 134.4885 134.5818 134.7381 135.0086 135.2611 135.4132 135.5093 135.5692 135.7500 136.0864 136.3396 136.5883 136.7309 136.8947 137.1884 137.3871 137.5243 137.9048 137.9870 138.2048 138.2664 138.5928 138.8289 139.0713 139.6838 140.2035 140.3472 140.4676 141.3137 141.9549 142.1227 142.5136 142.7116 142.7480 142.8245 143.2510 143.3754 143.4160 144.2275 144.3350 144.4527 144.6940 145.3018 145.4616 145.5300 145.6572 145.9131 145.9483 146.0746 146.2336 146.3518 146.5560 146.6699 146.6908 146.9573 147.0413 147.2343 147.4795 147.6278 147.8447 148.0278 148.1683 148.4218 148.4393 148.7788 148.7875 148.9655 149.0503 149.1441 149.3007 149.3702 149.5348 149.5628 149.6178 149.6675 149.9941 150.1077 150.3207 150.4921 150.6584 150.8385 151.1253 151.2268 151.3984 151.9181 152.2726 152.4143 152.7534 152.8489 153.0808 153.2582 153.2732 153.3697 153.7740 154.1163 154.4382 154.7323 154.9301 154.9881 155.1213 155.4217 155.5954 155.7664 156.0259 156.2563 156.4961 156.6483 156.7441 157.0519 157.2881 157.9656 158.0931 158.1254 158.3622 158.4029 158.6785 158.8457 159.1472 159.2178 159.4367 159.5623 159.7077 159.9103 160.0238 160.2196 160.5322 160.7017 161.1297 161.3245 161.4780 161.8190 162.4833 162.8321 163.5843 164.3437 164.8156 165.4614 167.1242 167.7181 168.7290 170.0308 171.7152 172.3758 173.5836 175.6936 176.7107 176.9102 180.9019 184.6119 185.0067 186.7398 186.8713 188.5039 189.1176 189.7607 190.4768 191.9240 194.3913 195.3087 199.1863 202.3484 207.0807 246.8893 250.9407 262.1658 552.2421 618.5892 621.3642 627.0186 630.5127 631.3242 632.4179 633.3422 634.3143 635.1726 635.5187 635.6472 636.8096 638.3869 640.2161 645.8935 646.1546 647.2121 647.6292 650.3240 650.6510 651.9930 655.6652 657.8931 901.9585 910.2931 1215.2484</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="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">S O N N C C C 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="59">-0.523794 -0.341248 -0.167391 -0.121653 0.002626 0.095462 -0.015726 0.061604 0.051274 0.198249 -0.218918 -0.218824 0.223497 -0.282229 -0.293569 -0.294669 -0.282825 0.187653 -0.315792 -0.316249 -0.316528 0.304907 -0.208706 -0.260682 -0.142366 -0.121962 -0.191991 0.034664 0.040724 0.131400 0.147184 0.163214 0.091221 0.078311 0.098937 0.097320 0.099292 0.086050 0.084928 0.097879 0.100372 0.093005 0.077225 0.100801 0.175199 0.110377 0.113244 0.103330 0.097615 0.098830 0.100194 0.099644 0.098580 0.097706 0.158089 0.148381 0.162997 0.161373 0.161762</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">S O N N C C C 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="59">16.5238 8.3412 7.1674 7.1217 5.9974 5.9045 6.0157 5.9384 5.9487 5.8018 6.2189 6.2188 5.7765 6.2822 6.2936 6.2947 6.2828 5.8123 6.3158 6.3162 6.3165 5.6951 6.2087 6.2607 6.1424 6.1220 6.1920 0.9653 0.9593 0.8686 0.8528 0.8368 0.9088 0.9217 0.9011 0.9027 0.9007 0.9139 0.9151 0.9021 0.8996 0.9070 0.9228 0.8992 0.8248 0.8896 0.8868 0.8967 0.9024 0.9012 0.8998 0.9004 0.9014 0.9023 0.8419 0.8516 0.8370 0.8386 0.8382</array>
                     <array dataType="xsd:double" dictRef="o:za" size="59">16.0000 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 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="59">-0.5238 -0.3412 -0.1674 -0.1217 0.0026 0.0955 -0.0157 0.0616 0.0513 0.1982 -0.2189 -0.2188 0.2235 -0.2822 -0.2936 -0.2947 -0.2828 0.1877 -0.3158 -0.3162 -0.3165 0.3049 -0.2087 -0.2607 -0.1424 -0.1220 -0.1920 0.0347 0.0407 0.1314 0.1472 0.1632 0.0912 0.0783 0.0989 0.0973 0.0993 0.0861 0.0849 0.0979 0.1004 0.0930 0.0772 0.1008 0.1752 0.1104 0.1132 0.1033 0.0976 0.0988 0.1002 0.0996 0.0986 0.0977 0.1581 0.1484 0.1630 0.1614 0.1618</array>
                     <array dataType="xsd:double" dictRef="o:va" size="59">1.8665 2.0711 3.1949 3.2479 3.7722 3.5959 3.7910 3.7720 3.8010 3.8319 4.0342 3.9292 3.8708 3.9239 3.9250 3.9261 3.9173 4.2874 3.9022 3.8921 3.8912 3.6607 3.9075 4.0145 3.8779 3.8779 3.9018 1.0400 1.0364 1.0172 0.9963 1.0375 1.0037 1.0141 1.0035 1.0024 1.0032 1.0032 1.0035 1.0033 1.0030 1.0055 1.0143 1.0025 1.0049 1.0002 0.9971 1.0069 1.0029 1.0356 1.0069 1.0073 1.0363 1.0022 0.9973 1.0080 0.9890 0.9881 0.9894</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="59">1.8665 2.0711 3.1949 3.2479 3.7722 3.5959 3.7910 3.7720 3.8010 3.8319 4.0342 3.9292 3.8708 3.9239 3.9250 3.9261 3.9173 4.2874 3.9022 3.8921 3.8912 3.6607 3.9075 4.0145 3.8779 3.8779 3.9018 1.0400 1.0364 1.0172 0.9963 1.0375 1.0037 1.0141 1.0035 1.0024 1.0032 1.0032 1.0035 1.0033 1.0030 1.0055 1.0143 1.0025 1.0049 1.0002 0.9971 1.0069 1.0029 1.0356 1.0069 1.0073 1.0363 1.0022 0.9973 1.0080 0.9890 0.9881 0.9894</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="59">-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 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="60">1.6705 0.9520 0.9249 0.8739 1.2374 0.9567 0.9101 1.3105 0.9450 1.3730 0.9034 1.4197 1.3454 0.8857 1.3384 0.9372 0.9305 1.0246 0.9347 0.9310 1.0305 0.9525 0.9460 0.9397 1.4574 0.9628 1.4154 0.9538 0.9911 0.9893 0.9958 0.9942 0.9952 0.9917 0.9906 0.9954 0.9939 0.9916 0.9928 0.9965 0.9856 0.9849 0.9950 0.9867 0.9820 0.9920 0.9920 0.9823 0.9885 1.3413 1.3814 1.4160 0.9748 1.4315 0.9843 1.4100 0.9767 1.4040 0.9782 0.9821</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="60">0 17 1 12 1 21 2 6 2 17 2 31 3 9 3 17 3 44 4 6 4 7 4 10 5 6 5 8 5 11 7 13 7 14 7 27 8 15 8 16 8 28 9 18 9 19 9 20 10 12 10 29 11 12 11 30 13 32 13 33 13 34 14 35 14 36 14 37 15 38 15 39 15 40 16 41 16 42 16 43 18 45 18 46 18 47 19 48 19 49 19 50 20 51 20 52 20 53 21 22 21 23 22 24 22 54 23 25 23 55 24 26 24 56 25 26 25 57 26 58</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.034429572</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1478.814228006621</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-14.76017 17.17373 2.41356 0.03918 -0.22695 -0.18777 9.78122 -8.37925 1.40197</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.79751</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.11070</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
