<?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 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="47">1 1 1 2 2 3 3 3 3 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.0395"
                        y3="-3.730644"
                        z3="0.264996"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.573963"
                        y3="1.560395"
                        z3="2.212153"/>
                  <atom elementType="S"
                        id="a3"
                        x3="5.456553"
                        y3="1.066012"
                        z3="1.445535"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-4.822334"
                        y3="1.434965"
                        z3="0.317386"/>
                  <atom elementType="P"
                        id="a5"
                        x3="4.928369"
                        y3="0.986597"
                        z3="-0.39683"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.497027"
                        y3="0.011973"
                        z3="-0.370061"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.811459"
                        y3="-0.493627"
                        z3="-1.048392"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.962424"
                        y3="2.403857"
                        z3="-0.60746"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.295627"
                        y3="1.664549"
                        z3="-0.240147"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.541946"
                        y3="1.690459"
                        z3="-0.758563"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.92744"
                        y3="1.57112"
                        z3="-1.484605"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.270831"
                        y3="-2.550013"
                        z3="0.104717"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.462258"
                        y3="-2.761493"
                        z3="-0.144497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.40581"
                        y3="-0.794465"
                        z3="-0.151887"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.70454"
                        y3="-1.267285"
                        z3="-0.741321"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.105881"
                        y3="-1.197315"
                        z3="0.382613"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.519918"
                        y3="-2.705557"
                        z3="0.753973"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.522725"
                        y3="-3.018927"
                        z3="-0.282746"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.547773"
                        y3="-2.089127"
                        z3="-1.362165"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.164078"
                        y3="-0.313299"
                        z3="0.238825"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.654954"
                        y3="-1.964951"
                        z3="0.452817"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.591984"
                        y3="-2.146845"
                        z3="-0.394418"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.661383"
                        y3="-1.322939"
                        z3="-1.654735"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.713095"
                        y3="3.762804"
                        z3="-0.223115"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.440225"
                        y3="1.145732"
                        z3="0.449637"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.474195"
                        y3="1.863416"
                        z3="0.183405"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.640065"
                        y3="2.790791"
                        z3="-1.235489"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.14596"
                        y3="-0.809776"
                        z3="0.699013"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.461116"
                        y3="-3.226885"
                        z3="1.70045"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.672134"
                        y3="-4.067155"
                        z3="-0.508732"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.736011"
                        y3="-2.142515"
                        z3="-2.076046"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.994171"
                        y3="0.737711"
                        z3="0.430406"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.48002"
                        y3="-1.923407"
                        z3="1.151205"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.563733"
                        y3="-2.514202"
                        z3="-0.698214"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.724133"
                        y3="-0.782424"
                        z3="-2.590282"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.108437"
                        y3="4.199919"
                        z3="-1.013016"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.165536"
                        y3="3.807306"
                        z3="0.717764"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.642794"
                        y3="4.324548"
                        z3="-0.131691"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.528602"
                        y3="1.583972"
                        z3="1.443084"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.308103"
                        y3="1.421356"
                        z3="-0.143234"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.394681"
                        y3="0.059863"
                        z3="0.53246"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.838235"
                        y3="2.290706"
                        z3="1.116871"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.767891"
                        y3="2.551616"
                        z3="-0.275522"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.971847"
                        y3="0.91658"
                        z3="0.388001"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.307313"
                        y3="2.683487"
                        z3="-0.38091"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.226749"
                        y3="2.990689"
                        z3="-2.128083"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.956415"
                        y3="3.621965"
                        z3="-1.06319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.0395,-3.7306,.265;-4.574,1.5604,2.2122;5.4566,1.066,1.4455;-4.8223,1.435,.3174;4.9284,.9866,-.3968;-4.497,.012,-.3701;4.8115,-.4936,-1.0484;-3.9624,2.4039,-.6075;-6.2956,1.6645,-.2401;3.5419,1.6905,-.7586;5.9274,1.5711,-1.4846;-1.2708,-2.55,.1047;1.4623,-2.7615,-.1445;-3.4058,-.7945,-.1519;3.7045,-1.2673,-.7413;-1.1059,-1.1973,.3826;2.5199,-2.7056,.754;-2.5227,-3.0189,-.2827;1.5478,-2.0891,-1.3622;-2.1641,-.3133,.2388;3.655,-1.965,.4528;-3.592,-2.1468,-.3944;2.6614,-1.3229,-1.6547;-3.7131,3.7628,-.2231;-7.4402,1.1457,.4496;2.4742,1.8634,.1834;6.6401,2.7908,-1.2355;-.146,-.8098,.699;2.4611,-3.2269,1.7005;-2.6721,-4.0672,-.5087;.736,-2.1425,-2.076;-1.9942,.7377,.4304;4.48,-1.9234,1.1512;-4.5637,-2.5142,-.6982;2.7241,-.7824,-2.5903;-3.1084,4.1999,-1.013;-3.1655,3.8073,.7178;-4.6428,4.3245,-.1317;-7.5286,1.584,1.4431;-8.3081,1.4214,-.1432;-7.3947,.0599,.5325;2.8382,2.2907,1.1169;1.7679,2.5516,-.2755;1.9718,.9166,.388;7.3073,2.6835,-.3809;7.2267,2.9907,-2.1281;5.9564,3.622,-1.0632;</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">1553</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">242</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3352.8534610862 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">6.034e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.490 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.239 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.736 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.0395001"
                                 y3="-3.73064394"
                                 z3="0.26499576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.57396276"
                                 y3="1.56039486"
                                 z3="2.21215277">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="5.45655317"
                                 y3="1.06601197"
                                 z3="1.44553535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-4.82233355"
                                 y3="1.4349654"
                                 z3="0.31738638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="4.92836942"
                                 y3="0.98659707"
                                 z3="-0.39682967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.49702729"
                                 y3="0.01197255"
                                 z3="-0.37006097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.8114588"
                                 y3="-0.49362683"
                                 z3="-1.04839163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.96242447"
                                 y3="2.40385684"
                                 z3="-0.60746024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.2956272"
                                 y3="1.66454931"
                                 z3="-0.24014735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.54194622"
                                 y3="1.69045893"
                                 z3="-0.75856314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.92743985"
                                 y3="1.57112014"
                                 z3="-1.48460491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.27083051"
                                 y3="-2.55001335"
                                 z3="0.10471655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.46225783"
                                 y3="-2.76149328"
                                 z3="-0.14449693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.40580966"
                                 y3="-0.79446485"
                                 z3="-0.15188724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.70454047"
                                 y3="-1.26728453"
                                 z3="-0.74132092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.10588113"
                                 y3="-1.1973153"
                                 z3="0.38261311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.51991784"
                                 y3="-2.70555657"
                                 z3="0.7539728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.52272458"
                                 y3="-3.01892748"
                                 z3="-0.28274614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.54777261"
                                 y3="-2.08912719"
                                 z3="-1.36216453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.16407808"
                                 y3="-0.31329898"
                                 z3="0.23882513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.65495399"
                                 y3="-1.96495088"
                                 z3="0.45281696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.59198389"
                                 y3="-2.14684529"
                                 z3="-0.39441846">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.66138309"
                                 y3="-1.32293899"
                                 z3="-1.65473472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.71309534"
                                 y3="3.76280442"
                                 z3="-0.22311525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.440225"
                                 y3="1.14573171"
                                 z3="0.44963689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.47419474"
                                 y3="1.86341649"
                                 z3="0.18340478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.64006512"
                                 y3="2.79079137"
                                 z3="-1.23548889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.14595987"
                                 y3="-0.80977571"
                                 z3="0.69901342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.46111556"
                                 y3="-3.22688535"
                                 z3="1.70044966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.67213372"
                                 y3="-4.06715479"
                                 z3="-0.50873173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.73601069"
                                 y3="-2.14251546"
                                 z3="-2.07604566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.99417056"
                                 y3="0.73771056"
                                 z3="0.4304057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.48001979"
                                 y3="-1.92340693"
                                 z3="1.15120542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.56373343"
                                 y3="-2.51420194"
                                 z3="-0.69821387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.72413332"
                                 y3="-0.78242446"
                                 z3="-2.59028219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.10843696"
                                 y3="4.19991891"
                                 z3="-1.01301564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.16553587"
                                 y3="3.80730599"
                                 z3="0.71776444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.64279383"
                                 y3="4.32454842"
                                 z3="-0.13169133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.52860165"
                                 y3="1.58397222"
                                 z3="1.44308358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.30810347"
                                 y3="1.42135602"
                                 z3="-0.14323369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.39468134"
                                 y3="0.05986269"
                                 z3="0.53246015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.83823452"
                                 y3="2.29070584"
                                 z3="1.11687071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.767891"
                                 y3="2.55161631"
                                 z3="-0.27552162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.97184678"
                                 y3="0.91657975"
                                 z3="0.38800146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.30731276"
                                 y3="2.68348697"
                                 z3="-0.3809101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.22674891"
                                 y3="2.99068902"
                                 z3="-2.12808291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.95641453"
                                 y3="3.62196513"
                                 z3="-1.06319021">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O6P2S3">
                           <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3101219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.0395,-3.7306,.265;-4.574,1.5604,2.2122;5.4566,1.066,1.4455;-4.8223,1.435,.3174;4.9284,.9866,-.3968;-4.497,.012,-.3701;4.8115,-.4936,-1.0484;-3.9624,2.4039,-.6075;-6.2956,1.6645,-.2401;3.5419,1.6905,-.7586;5.9274,1.5711,-1.4846;-1.2708,-2.55,.1047;1.4623,-2.7615,-.1445;-3.4058,-.7945,-.1519;3.7045,-1.2673,-.7413;-1.1059,-1.1973,.3826;2.5199,-2.7056,.754;-2.5227,-3.0189,-.2827;1.5478,-2.0891,-1.3622;-2.1641,-.3133,.2388;3.655,-1.965,.4528;-3.592,-2.1468,-.3944;2.6614,-1.3229,-1.6547;-3.7131,3.7628,-.2231;-7.4402,1.1457,.4496;2.4742,1.8634,.1834;6.6401,2.7908,-1.2355;-.146,-.8098,.699;2.4611,-3.2269,1.7004;-2.6721,-4.0672,-.5087;.736,-2.1425,-2.076;-1.9942,.7377,.4304;4.48,-1.9234,1.1512;-4.5637,-2.5142,-.6982;2.7241,-.7824,-2.5903;-3.1084,4.1999,-1.013;-3.1655,3.8073,.7178;-4.6428,4.3245,-.1317;-7.5286,1.584,1.4431;-8.3081,1.4214,-.1432;-7.3947,.0599,.5325;2.8382,2.2907,1.1169;1.7679,2.5516,-.2755;1.9718,.9166,.388;7.3073,2.6835,-.3809;7.2267,2.9907,-2.1281;5.9564,3.622,-1.0632;</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">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.0395"
                        y3="-3.730644"
                        z3="0.264996"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.573963"
                        y3="1.560395"
                        z3="2.212153"/>
                  <atom elementType="S"
                        id="a3"
                        x3="5.456553"
                        y3="1.066012"
                        z3="1.445535"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-4.822334"
                        y3="1.434965"
                        z3="0.317386"/>
                  <atom elementType="P"
                        id="a5"
                        x3="4.928369"
                        y3="0.986597"
                        z3="-0.39683"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.497027"
                        y3="0.011973"
                        z3="-0.370061"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.811459"
                        y3="-0.493627"
                        z3="-1.048392"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.962424"
                        y3="2.403857"
                        z3="-0.60746"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.295627"
                        y3="1.664549"
                        z3="-0.240147"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.541946"
                        y3="1.690459"
                        z3="-0.758563"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.92744"
                        y3="1.57112"
                        z3="-1.484605"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.270831"
                        y3="-2.550013"
                        z3="0.104717"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.462258"
                        y3="-2.761493"
                        z3="-0.144497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.40581"
                        y3="-0.794465"
                        z3="-0.151887"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.70454"
                        y3="-1.267285"
                        z3="-0.741321"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.105881"
                        y3="-1.197315"
                        z3="0.382613"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.519918"
                        y3="-2.705557"
                        z3="0.753973"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.522725"
                        y3="-3.018927"
                        z3="-0.282746"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.547773"
                        y3="-2.089127"
                        z3="-1.362165"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.164078"
                        y3="-0.313299"
                        z3="0.238825"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.654954"
                        y3="-1.964951"
                        z3="0.452817"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.591984"
                        y3="-2.146845"
                        z3="-0.394418"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.661383"
                        y3="-1.322939"
                        z3="-1.654735"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.713095"
                        y3="3.762804"
                        z3="-0.223115"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.440225"
                        y3="1.145732"
                        z3="0.449637"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.474195"
                        y3="1.863416"
                        z3="0.183405"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.640065"
                        y3="2.790791"
                        z3="-1.235489"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.14596"
                        y3="-0.809776"
                        z3="0.699013"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.461116"
                        y3="-3.226885"
                        z3="1.70045"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.672134"
                        y3="-4.067155"
                        z3="-0.508732"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.736011"
                        y3="-2.142515"
                        z3="-2.076046"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.994171"
                        y3="0.737711"
                        z3="0.430406"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.48002"
                        y3="-1.923407"
                        z3="1.151205"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.563733"
                        y3="-2.514202"
                        z3="-0.698214"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.724133"
                        y3="-0.782424"
                        z3="-2.590282"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.108437"
                        y3="4.199919"
                        z3="-1.013016"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.165536"
                        y3="3.807306"
                        z3="0.717764"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.642794"
                        y3="4.324548"
                        z3="-0.131691"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.528602"
                        y3="1.583972"
                        z3="1.443084"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.308103"
                        y3="1.421356"
                        z3="-0.143234"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.394681"
                        y3="0.059863"
                        z3="0.53246"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.838235"
                        y3="2.290706"
                        z3="1.116871"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.767891"
                        y3="2.551616"
                        z3="-0.275522"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.971847"
                        y3="0.91658"
                        z3="0.388001"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.307313"
                        y3="2.683487"
                        z3="-0.38091"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.226749"
                        y3="2.990689"
                        z3="-2.128083"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.956415"
                        y3="3.621965"
                        z3="-1.06319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.0395,-3.7306,.265;-4.574,1.5604,2.2122;5.4566,1.066,1.4455;-4.8223,1.435,.3174;4.9284,.9866,-.3968;-4.497,.012,-.3701;4.8115,-.4936,-1.0484;-3.9624,2.4039,-.6075;-6.2956,1.6645,-.2401;3.5419,1.6905,-.7586;5.9274,1.5711,-1.4846;-1.2708,-2.55,.1047;1.4623,-2.7615,-.1445;-3.4058,-.7945,-.1519;3.7045,-1.2673,-.7413;-1.1059,-1.1973,.3826;2.5199,-2.7056,.754;-2.5227,-3.0189,-.2827;1.5478,-2.0891,-1.3622;-2.1641,-.3133,.2388;3.655,-1.965,.4528;-3.592,-2.1468,-.3944;2.6614,-1.3229,-1.6547;-3.7131,3.7628,-.2231;-7.4402,1.1457,.4496;2.4742,1.8634,.1834;6.6401,2.7908,-1.2355;-.146,-.8098,.699;2.4611,-3.2269,1.7005;-2.6721,-4.0672,-.5087;.736,-2.1425,-2.076;-1.9942,.7377,.4304;4.48,-1.9234,1.1512;-4.5637,-2.5142,-.6982;2.7241,-.7824,-2.5903;-3.1084,4.1999,-1.013;-3.1655,3.8073,.7178;-4.6428,4.3245,-.1317;-7.5286,1.584,1.4431;-8.3081,1.4214,-.1432;-7.3947,.0599,.5325;2.8382,2.2907,1.1169;1.7679,2.5516,-.2755;1.9718,.9166,.388;7.3073,2.6835,-.3809;7.2267,2.9907,-2.1281;5.9564,3.622,-1.0632;</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 P O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 2.1200 1.5200 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">2733</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3165.1633</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1691.4662</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">-2950.71813431</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3352.85346109</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6303.57159539</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10736.36016950</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4432.78857411</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03596896</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.26603988</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.54790557</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00277658</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">121.000106912127</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">121.000106912127</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">242.000213824255</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.750019260989</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1172">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171</array>
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                            dictRef="cc:energy"
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28.6831 28.7486 28.8299 28.8944 29.1215 29.1962 29.3213 29.3718 29.4335 29.5717 29.6286 29.8033 29.9703 30.1128 30.1776 30.2271 30.4857 30.6542 30.8140 30.8662 31.0672 31.1218 31.2385 31.5031 31.6351 31.6941 31.7755 31.9089 31.9866 32.1373 32.4183 32.5936 32.6150 32.6635 32.8211 32.9025 33.3289 33.3894 33.6835 33.8685 34.0798 34.2004 34.6286 34.8058 34.8532 34.9238 35.1062 35.3070 35.4145 35.5507 35.6304 35.7890 35.9507 35.9852 36.1769 36.4760 36.5251 36.6739 36.8813 37.0439 37.0751 37.3052 37.3432 37.4885 37.7344 37.8837 38.0847 38.2490 38.3659 38.4746 38.7129 38.8528 39.0014 39.0788 39.1985 39.3503 39.4467 39.5484 39.6458 39.7915 39.9656 40.0871 40.1427 40.4266 40.4681 40.5985 40.7849 41.0026 41.0991 41.1601 41.3162 41.3610 41.4000 41.4942 41.5432 41.6573 41.7576 41.8470 42.0472 42.1812 42.2323 42.3739 42.5109 42.6058 42.8702 42.9574 43.1174 43.2154 43.2814 43.5511 43.6283 43.6500 43.7628 43.8067 43.9550 44.0655 44.2031 44.2440 44.3862 44.5037 44.5774 44.6087 44.7855 44.9015 44.9520 45.0494 45.1437 45.2567 45.4006 45.4393 45.6088 45.7702 45.9974 46.0437 46.1851 46.3152 46.4530 46.6182 46.8743 46.9349 47.0554 47.1961 47.3577 47.5749 47.6724 47.8036 48.1303 48.1521 48.2351 48.4659 48.6091 48.6891 48.9441 49.0096 49.1229 49.2115 49.3902 49.4839 49.7828 49.8083 49.9350 50.0892 50.3107 50.4221 50.5940 50.6574 50.8315 51.0725 51.4541 51.6791 51.9587 52.0246 52.2795 52.4570 52.5367 52.8547 52.9558 53.1741 53.2450 53.5555 53.7379 53.9210 53.9713 54.2351 54.3951 54.4537 54.5755 54.6732 54.7137 54.8612 55.0533 55.0844 55.3878 55.4934 55.5827 55.7228 55.8915 56.0694 56.1025 56.4590 56.4954 56.6787 56.9633 57.0523 57.3874 57.4698 57.6263 57.8827 58.0067 58.0908 58.4433 58.6685 58.8991 59.0255 59.2333 59.6750 59.7661 60.0319 60.3175 60.6598 60.8367 60.9162 61.2377 61.4275 61.5240 61.8480 61.9616 62.2443 62.5613 62.5898 62.7891 62.9604 63.0204 63.2335 63.3292 63.3923 63.6525 63.8862 64.1357 64.3054 64.5945 64.6478 64.8149 64.9969 65.0954 65.1123 65.3933 65.6843 65.8060 66.1786 66.3425 66.5407 66.8191 66.9876 67.0292 67.6616 68.2215 68.3933 68.6218 68.8238 69.2906 69.5201 69.6142 69.8179 70.0132 70.7690 71.1562 71.5139 71.7925 71.8294 72.0476 72.2121 72.3283 72.4100 72.4774 72.8258 72.9082 73.0092 73.3890 73.4401 74.1085 74.2671 74.5326 74.8329 75.1373 75.3817 75.4655 75.5792 75.8146 75.8557 76.2125 76.4391 76.6463 76.7257 76.8938 76.9411 77.2127 77.3971 77.4276 77.4400 77.6573 77.8246 77.8541 78.0103 78.2757 78.3878 78.5297 78.8093 78.9323 78.9466 78.9864 79.0321 79.2463 79.4413 79.4570 79.5833 79.7311 79.9152 80.1979 80.2384 80.4580 80.5637 80.7075 80.9604 81.0773 81.1277 81.4788 81.6316 81.7420 81.8864 82.0499 82.1681 82.2223 82.2699 82.3835 82.3856 82.5054 82.5650 82.7804 82.8742 83.1255 83.2654 83.3564 83.5400 83.7467 83.8272 84.0096 84.1332 84.2185 84.3251 84.3663 84.4880 84.6134 84.7833 85.0439 85.2534 85.3819 85.5181 85.6126 85.6315 85.7561 85.8750 86.0579 86.1597 86.4021 86.7446 86.9031 87.1448 87.4362 87.6293 87.7247 88.0198 88.3307 88.3538 88.4149 88.5911 88.6907 88.8480 89.1443 89.1900 89.3487 89.4160 89.4551 89.7255 89.7456 90.0358 90.1507 90.3602 90.5456 90.7086 90.8568 90.9835 91.2082 91.6073 91.8234 91.9220 92.1866 92.6344 92.7247 92.7860 92.8786 92.9602 92.9768 93.0081 93.1151 93.1928 93.3040 93.5116 93.6035 93.7930 94.0689 94.3070 94.4740 94.5183 94.6958 94.7803 95.3139 95.6168 95.9503 96.0686 96.2789 96.4898 96.6156 96.6530 96.7353 96.9386 97.1019 97.1320 97.2274 97.3176 97.4173 97.4572 97.5621 97.7033 97.8569 97.9101 98.1963 98.4260 98.6129 98.8740 99.0420 99.3758 99.4259 99.5500 99.9429 100.1399 100.4200 100.5306 100.5677 100.7127 100.7992 100.8558 101.1353 101.2755 101.4586 101.6125 101.6793 101.9004 102.2089 102.3525 102.3973 102.9095 102.9966 103.1429 103.3532 103.3922 103.6720 103.8581 104.3345 104.4897 104.8674 104.9776 105.1800 105.4818 105.5814 105.7200 105.8668 106.0191 106.2590 106.4047 106.4299 106.4919 106.6303 106.8412 106.9969 107.0730 107.1540 107.4231 107.5308 107.5846 107.6784 107.7666 107.8070 108.0449 108.3135 108.5032 108.7016 108.8976 109.0840 109.1994 109.5301 109.6180 109.8600 110.0238 110.6491 111.5033 111.5714 111.9016 111.9873 112.3971 112.5781 112.7008 112.7350 112.7520 112.8034 112.9977 113.1964 113.3386 113.4915 114.0781 114.1107 114.1930 114.2192 114.4594 114.7886 114.9840 115.2308 115.2892 115.8632 116.3138 116.4093 116.7894 116.8894 117.0180 117.0565 117.0972 117.3041 117.4121 117.6427 117.7387 117.8940 118.1510 118.1710 118.2778 118.4641 118.5085 118.5535 118.5830 118.6250 119.1659 119.2114 119.4318 119.7122 119.8328 120.0380 120.2275 120.5627 120.6902 121.1228 121.1891 121.7024 121.8160 122.4961 122.8762 123.2641 124.4393 124.5709 124.8129 124.9298 125.2231 125.5303 125.5427 125.7059 126.0493 126.2253 126.2910 126.3239 126.4740 126.5771 126.6604 126.8154 126.9037 127.4923 128.0574 129.5725 129.8608 130.2911 130.4056 130.7693 131.0568 131.0760 131.3747 131.4793 131.7003 131.9422 132.0942 132.3715 132.6915 132.7428 132.8167 133.0205 133.1697 134.0569 134.5412 135.0010 136.5638 136.5802 136.7603 136.9806 137.3045 137.3970 137.6130 137.6385 138.2504 138.3488 138.3983 138.4376 138.5869 138.7401 138.7684 138.9143 139.1408 139.2187 139.3793 139.5298 139.6880 139.9148 139.9467 140.3923 141.8270 141.9139 141.9774 142.4628 142.6594 142.7593 143.0264 143.1364 143.6379 143.9640 144.2879 144.6554 145.0312 145.1579 145.7169 145.7994 146.2259 146.3154 146.6521 146.8185 146.9098 147.0275 147.0353 147.1503 147.2062 147.3231 147.4777 147.5956 147.6763 147.8932 147.9500 148.0765 148.2555 148.4607 148.6313 149.0886 149.6295 150.2349 150.8131 150.9928 151.2501 151.7513 151.8926 152.1951 152.5500 152.9814 153.1312 153.1798 153.2575 153.3176 153.3936 154.0688 154.4545 154.4761 154.8030 154.8464 155.1766 155.3018 155.5105 155.7177 155.9122 156.4913 156.5885 156.9170 156.9808 157.8030 159.0444 159.5804 160.1345 160.3921 160.8821 161.3569 162.3144 162.5668 162.6052 162.6501 162.9795 163.5763 166.0269 166.7889 166.8501 167.2379 167.3193 167.8094 168.2569 169.7304 170.6686 170.9442 171.3379 171.8442 172.0215 172.9490 174.9498 175.3174 177.3930 178.4782 179.0797 179.6905 181.1125 181.8852 182.3815 182.7324 183.1749 183.6311 183.8655 184.0163 184.1104 184.1562 185.3106 186.2554 186.3005 186.6058 186.6721 187.2368 187.3634 188.1385 188.4174 188.7323 188.9245 188.9805 189.4477 189.7765 190.0025 190.3641 190.5565 190.8388 190.9428 191.1758 191.8659 192.3219 194.4296 195.0834 196.2869 196.9865 197.1174 197.7350 197.8625 198.5633 199.4715 199.8741 200.8242 202.1669 202.5170 203.0802 204.5290 215.9418 216.3313 228.9535 229.2549 231.3705 231.9006 246.7021 246.7573 247.3837 247.4964 248.5106 258.6816 258.7039 259.1990 264.3952 442.6888 443.7697 519.5969 520.2361 559.7140 615.3976 618.6603 628.1474 629.6931 631.2151 631.4894 634.1704 634.7239 636.7209 637.0466 642.0614 642.0688 642.3163 642.7205 653.9554 654.3536 1200.0923 1200.5360 1201.2549 1201.6822 1206.7161 1207.9890</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="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="47">-0.043831 -0.448968 -0.452023 0.760979 0.761755 -0.318202 -0.354063 -0.344983 -0.347287 -0.342012 -0.346142 0.011808 0.051744 0.260949 0.214545 -0.162259 -0.150115 -0.123300 -0.152695 -0.182296 -0.150459 -0.203279 -0.163452 -0.113838 -0.117073 -0.079356 -0.120205 0.167657 0.138467 0.135682 0.154315 0.131739 0.150519 0.150766 0.155302 0.131785 0.112024 0.130882 0.112905 0.131350 0.126407 0.114672 0.134269 0.100586 0.115364 0.131521 0.127847</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="47">16.0438 16.4490 16.4520 14.2390 14.2382 8.3182 8.3541 8.3450 8.3473 8.3420 8.3461 5.9882 5.9483 5.7391 5.7855 6.1623 6.1501 6.1233 6.1527 6.1823 6.1505 6.2033 6.1635 6.1138 6.1171 6.0794 6.1202 0.8323 0.8615 0.8643 0.8457 0.8683 0.8495 0.8492 0.8447 0.8682 0.8880 0.8691 0.8871 0.8687 0.8736 0.8853 0.8657 0.8994 0.8846 0.8685 0.8722</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">16.0000 16.0000 16.0000 15.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="47">-0.0438 -0.4490 -0.4520 0.7610 0.7618 -0.3182 -0.3541 -0.3450 -0.3473 -0.3420 -0.3461 0.0118 0.0517 0.2609 0.2145 -0.1623 -0.1501 -0.1233 -0.1527 -0.1823 -0.1505 -0.2033 -0.1635 -0.1138 -0.1171 -0.0794 -0.1202 0.1677 0.1385 0.1357 0.1543 0.1317 0.1505 0.1508 0.1553 0.1318 0.1120 0.1309 0.1129 0.1313 0.1264 0.1147 0.1343 0.1006 0.1154 0.1315 0.1278</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3597 1.9832 1.9880 5.4863 5.4882 2.1522 2.0949 2.0793 2.0999 2.0700 2.1131 3.7951 3.7082 3.7339 3.7142 3.9510 4.0219 3.9512 3.9277 3.9673 3.9914 4.0139 3.9581 3.8326 3.8416 3.8190 3.8399 0.9773 1.0135 1.0100 0.9914 1.0231 1.0051 1.0026 0.9993 0.9908 0.9989 0.9888 0.9984 0.9910 0.9858 1.0086 0.9916 0.9888 0.9990 0.9912 0.9850</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3597 1.9832 1.9880 5.4863 5.4882 2.1522 2.0949 2.0793 2.0999 2.0700 2.1131 3.7951 3.7082 3.7339 3.7142 3.9510 4.0219 3.9512 3.9277 3.9673 3.9914 4.0139 3.9581 3.8326 3.8416 3.8190 3.8399 0.9773 1.0135 1.0100 0.9914 1.0231 1.0051 1.0026 0.9993 0.9908 0.9989 0.9888 0.9984 0.9910 0.9858 1.0086 0.9916 0.9888 0.9990 0.9912 0.9850</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">-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="48">1.0539 0.9692 1.8284 1.8332 1.1218 1.1838 1.2121 1.1213 1.1738 1.2295 0.9568 0.8195 0.8576 0.8639 0.8501 0.8640 1.3293 1.3441 1.3831 1.3132 1.3505 1.3770 1.3922 1.3755 1.4672 0.9694 1.4475 0.9779 1.4756 0.9856 1.4339 0.9882 0.9580 0.9793 0.9884 0.9935 0.9757 0.9764 0.9763 0.9797 0.9760 0.9740 0.9806 0.9753 0.9788 0.9809 0.9759 0.9736</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 11 0 12 1 3 2 4 3 5 3 7 3 8 4 6 4 9 4 10 5 13 6 14 7 23 8 24 9 25 10 26 11 15 11 17 12 16 12 18 13 19 13 21 14 20 14 22 15 19 15 27 16 20 16 28 17 21 17 29 18 22 18 30 19 31 20 32 21 33 22 34 23 35 23 36 23 37 24 38 24 39 24 40 25 41 25 42 25 43 26 44 26 45 26 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024550752</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.742685059625</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-6.26558 4.93168 -1.33391 12.20958 -10.47841 1.73116 -2.93771 1.70535 -1.23236</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.50897</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.37730</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
