<?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="0.035217"
                        y3="-3.487662"
                        z3="-0.425017"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.341876"
                        y3="2.104358"
                        z3="1.733354"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.575745"
                        y3="2.275839"
                        z3="-0.224318"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.234077"
                        y3="0.940636"
                        z3="0.712411"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.08125"
                        y3="1.169268"
                        z3="-0.623092"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.934556"
                        y3="0.443825"
                        z3="1.525126"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.032842"
                        y3="-0.348339"
                        z3="-0.069128"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.670307"
                        y3="1.532149"
                        z3="-0.669598"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.830432"
                        y3="-0.453803"
                        z3="0.218851"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.413673"
                        y3="0.911733"
                        z3="-2.161278"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.498235"
                        y3="1.635061"
                        z3="-0.058865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.143199"
                        y3="-2.288072"
                        z3="0.129454"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.536946"
                        y3="-2.560179"
                        z3="-0.297706"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.035506"
                        y3="-0.468031"
                        z3="1.016805"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.876423"
                        y3="-1.089849"
                        z3="-0.152011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.181995"
                        y3="-2.702869"
                        z3="0.954217"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.409701"
                        y3="-2.527341"
                        z3="-1.377067"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.067546"
                        y3="-0.953634"
                        z3="-0.256795"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.861944"
                        y3="-1.875224"
                        z3="0.87014"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.139142"
                        y3="-1.797648"
                        z3="1.385451"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.589289"
                        y3="-1.799767"
                        z3="-1.304145"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.002177"
                        y3="-0.041429"
                        z3="0.197561"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.018864"
                        y3="-1.122961"
                        z3="0.937068"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.285271"
                        y3="2.896993"
                        z3="-0.769824"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.108847"
                        y3="-0.51296"
                        z3="-0.402305"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.274181"
                        y3="1.946529"
                        z3="-3.127983"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.620985"
                        y3="2.112153"
                        z3="1.276127"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.23957"
                        y3="-3.735381"
                        z3="1.273314"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.158824"
                        y3="-3.053611"
                        z3="-2.288582"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.265424"
                        y3="-0.616811"
                        z3="-0.899662"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.19265"
                        y3="-1.90701"
                        z3="1.719466"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.945675"
                        y3="-2.117782"
                        z3="2.03086"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.269264"
                        y3="-1.769564"
                        z3="-2.144665"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.916882"
                        y3="1.000347"
                        z3="-0.079321"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.259337"
                        y3="-0.563869"
                        z3="1.830907"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.429653"
                        y3="3.12206"
                        z3="-0.129817"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.107486"
                        y3="3.559265"
                        z3="-0.49728"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.005349"
                        y3="3.068456"
                        z3="-1.80636"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.380699"
                        y3="-1.563537"
                        z3="-0.464313"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.857426"
                        y3="0.019881"
                        z3="0.186141"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.07553"
                        y3="-0.092804"
                        z3="-1.408193"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.078136"
                        y3="2.67764"
                        z3="-3.035724"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.333925"
                        y3="1.473382"
                        z3="-4.104838"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.314182"
                        y3="2.454258"
                        z3="-3.027945"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.631593"
                        y3="2.498899"
                        z3="1.37979"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.903593"
                        y3="2.908473"
                        z3="1.478948"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.473783"
                        y3="1.305641"
                        z3="1.996331"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" 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 a18" order="S"/>
                  <bond atomRefs2="a12 a16" 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 a23" order="S"/>
                  <bond atomRefs2="a15 a21" 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 a30" order="S"/>
                  <bond atomRefs2="a18 a22" 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 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" 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:.0352,-3.4877,-.425;-6.3419,2.1044,1.7334;3.5757,2.2758,-.2243;-5.2341,.9406,.7124;5.0812,1.1693,-.6231;-3.9346,.4438,1.5251;5.0328,-.3483,-.0691;-4.6703,1.5321,-.6696;-5.8304,-.4538,.2189;5.4137,.9117,-2.1613;6.4982,1.6351,-.0589;-1.1432,-2.2881,.1295;1.5369,-2.5602,-.2977;-3.0355,-.468,1.0168;3.8764,-1.0898,-.152;-2.182,-2.7029,.9542;2.4097,-2.5273,-1.3771;-1.0675,-.9536,-.2568;1.8619,-1.8752,.8701;-3.1391,-1.7976,1.3855;3.5893,-1.7998,-1.3041;-2.0022,-.0414,.1976;3.0189,-1.123,.9371;-4.2853,2.897,-.7698;-7.1088,-.513,-.4023;5.2742,1.9465,-3.128;6.621,2.1122,1.2761;-2.2396,-3.7354,1.2733;2.1588,-3.0536,-2.2886;-.2654,-.6168,-.8997;1.1926,-1.907,1.7195;-3.9457,-2.1178,2.0309;4.2693,-1.7696,-2.1447;-1.9169,1.0003,-.0793;3.2593,-.5639,1.8309;-3.4297,3.1221,-.1298;-5.1075,3.5593,-.4973;-4.0053,3.0685,-1.8064;-7.3807,-1.5635,-.4643;-7.8574,.0199,.1861;-7.0755,-.0928,-1.4082;6.0781,2.6776,-3.0357;5.3339,1.4734,-4.1048;4.3142,2.4543,-3.0279;7.6316,2.4989,1.3798;5.9036,2.9085,1.4789;6.4738,1.3056,1.9963;</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">3324.6621119627 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">6.067e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.485 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">0.233 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.724 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="0.03521746"
                                 y3="-3.48766238"
                                 z3="-0.42501725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.3418756"
                                 y3="2.10435827"
                                 z3="1.7333544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.57574495"
                                 y3="2.27583882"
                                 z3="-0.22431796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-5.23407746"
                                 y3="0.94063571"
                                 z3="0.71241114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="5.08124962"
                                 y3="1.16926827"
                                 z3="-0.62309242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.93455592"
                                 y3="0.4438252"
                                 z3="1.52512607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.03284229"
                                 y3="-0.34833863"
                                 z3="-0.06912809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.67030742"
                                 y3="1.53214911"
                                 z3="-0.66959763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.83043197"
                                 y3="-0.45380331"
                                 z3="0.21885053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.41367337"
                                 y3="0.9117327"
                                 z3="-2.16127826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.49823508"
                                 y3="1.6350607"
                                 z3="-0.05886548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1431988"
                                 y3="-2.28807155"
                                 z3="0.12945448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.53694624"
                                 y3="-2.56017906"
                                 z3="-0.29770558">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.03550572"
                                 y3="-0.46803055"
                                 z3="1.01680514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.87642301"
                                 y3="-1.08984897"
                                 z3="-0.15201114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.18199515"
                                 y3="-2.70286911"
                                 z3="0.95421678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.40970054"
                                 y3="-2.52734138"
                                 z3="-1.37706659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.06754575"
                                 y3="-0.95363378"
                                 z3="-0.25679508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.86194436"
                                 y3="-1.87522364"
                                 z3="0.8701397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.13914246"
                                 y3="-1.79764802"
                                 z3="1.38545137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.5892892"
                                 y3="-1.79976669"
                                 z3="-1.30414487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.00217708"
                                 y3="-0.04142872"
                                 z3="0.1975609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.01886351"
                                 y3="-1.12296147"
                                 z3="0.93706803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.28527122"
                                 y3="2.89699275"
                                 z3="-0.76982361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.10884698"
                                 y3="-0.51295995"
                                 z3="-0.40230472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.27418114"
                                 y3="1.94652936"
                                 z3="-3.1279828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.62098525"
                                 y3="2.11215314"
                                 z3="1.27612727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.2395699"
                                 y3="-3.7353813"
                                 z3="1.27331423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.15882447"
                                 y3="-3.05361052"
                                 z3="-2.28858215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.26542407"
                                 y3="-0.61681107"
                                 z3="-0.89966231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.19264979"
                                 y3="-1.90700958"
                                 z3="1.71946611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.94567545"
                                 y3="-2.11778198"
                                 z3="2.03085998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.26926437"
                                 y3="-1.76956439"
                                 z3="-2.14466489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.91688152"
                                 y3="1.00034696"
                                 z3="-0.07932096">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.259337"
                                 y3="-0.5638685"
                                 z3="1.83090657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.42965314"
                                 y3="3.12205974"
                                 z3="-0.12981659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.1074856"
                                 y3="3.55926533"
                                 z3="-0.49728019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.00534896"
                                 y3="3.06845607"
                                 z3="-1.8063598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.38069931"
                                 y3="-1.563537"
                                 z3="-0.46431256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.85742562"
                                 y3="0.01988076"
                                 z3="0.18614149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.07552971"
                                 y3="-0.0928045"
                                 z3="-1.40819281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.07813634"
                                 y3="2.67763968"
                                 z3="-3.03572439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.33392497"
                                 y3="1.47338189"
                                 z3="-4.1048376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.31418208"
                                 y3="2.45425813"
                                 z3="-3.02794506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.63159282"
                                 y3="2.49889889"
                                 z3="1.37978951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.90359309"
                                 y3="2.90847316"
                                 z3="1.47894786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.47378315"
                                 y3="1.30564117"
                                 z3="1.99633055">
                              <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 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" 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 a18" order="S"/>
                           <bond atomRefs2="a12 a16" 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 a23" order="S"/>
                           <bond atomRefs2="a15 a21" 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 a30" order="S"/>
                           <bond atomRefs2="a18 a22" 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 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" 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:.0352,-3.4877,-.425;-6.3419,2.1044,1.7334;3.5757,2.2758,-.2243;-5.2341,.9406,.7124;5.0812,1.1693,-.6231;-3.9346,.4438,1.5251;5.0328,-.3483,-.0691;-4.6703,1.5321,-.6696;-5.8304,-.4538,.2189;5.4137,.9117,-2.1613;6.4982,1.6351,-.0589;-1.1432,-2.2881,.1295;1.5369,-2.5602,-.2977;-3.0355,-.468,1.0168;3.8764,-1.0898,-.152;-2.182,-2.7029,.9542;2.4097,-2.5273,-1.3771;-1.0675,-.9536,-.2568;1.8619,-1.8752,.8701;-3.1391,-1.7976,1.3855;3.5893,-1.7998,-1.3041;-2.0022,-.0414,.1976;3.0189,-1.123,.9371;-4.2853,2.897,-.7698;-7.1088,-.513,-.4023;5.2742,1.9465,-3.128;6.621,2.1122,1.2761;-2.2396,-3.7354,1.2733;2.1588,-3.0536,-2.2886;-.2654,-.6168,-.8997;1.1926,-1.907,1.7195;-3.9457,-2.1178,2.0309;4.2693,-1.7696,-2.1447;-1.9169,1.0003,-.0793;3.2593,-.5639,1.8309;-3.4297,3.1221,-.1298;-5.1075,3.5593,-.4973;-4.0053,3.0685,-1.8064;-7.3807,-1.5635,-.4643;-7.8574,.0199,.1861;-7.0755,-.0928,-1.4082;6.0781,2.6776,-3.0357;5.3339,1.4734,-4.1048;4.3142,2.4543,-3.0279;7.6316,2.4989,1.3798;5.9036,2.9085,1.4789;6.4738,1.3056,1.9963;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.035217"
                        y3="-3.487662"
                        z3="-0.425017"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.341876"
                        y3="2.104358"
                        z3="1.733354"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.575745"
                        y3="2.275839"
                        z3="-0.224318"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.234077"
                        y3="0.940636"
                        z3="0.712411"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.08125"
                        y3="1.169268"
                        z3="-0.623092"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.934556"
                        y3="0.443825"
                        z3="1.525126"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.032842"
                        y3="-0.348339"
                        z3="-0.069128"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.670307"
                        y3="1.532149"
                        z3="-0.669598"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.830432"
                        y3="-0.453803"
                        z3="0.218851"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.413673"
                        y3="0.911733"
                        z3="-2.161278"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.498235"
                        y3="1.635061"
                        z3="-0.058865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.143199"
                        y3="-2.288072"
                        z3="0.129454"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.536946"
                        y3="-2.560179"
                        z3="-0.297706"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.035506"
                        y3="-0.468031"
                        z3="1.016805"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.876423"
                        y3="-1.089849"
                        z3="-0.152011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.181995"
                        y3="-2.702869"
                        z3="0.954217"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.409701"
                        y3="-2.527341"
                        z3="-1.377067"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.067546"
                        y3="-0.953634"
                        z3="-0.256795"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.861944"
                        y3="-1.875224"
                        z3="0.87014"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.139142"
                        y3="-1.797648"
                        z3="1.385451"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.589289"
                        y3="-1.799767"
                        z3="-1.304145"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.002177"
                        y3="-0.041429"
                        z3="0.197561"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.018864"
                        y3="-1.122961"
                        z3="0.937068"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.285271"
                        y3="2.896993"
                        z3="-0.769824"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.108847"
                        y3="-0.51296"
                        z3="-0.402305"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.274181"
                        y3="1.946529"
                        z3="-3.127983"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.620985"
                        y3="2.112153"
                        z3="1.276127"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.23957"
                        y3="-3.735381"
                        z3="1.273314"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.158824"
                        y3="-3.053611"
                        z3="-2.288582"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.265424"
                        y3="-0.616811"
                        z3="-0.899662"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.19265"
                        y3="-1.90701"
                        z3="1.719466"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.945675"
                        y3="-2.117782"
                        z3="2.03086"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.269264"
                        y3="-1.769564"
                        z3="-2.144665"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.916882"
                        y3="1.000347"
                        z3="-0.079321"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.259337"
                        y3="-0.563869"
                        z3="1.830907"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.429653"
                        y3="3.12206"
                        z3="-0.129817"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.107486"
                        y3="3.559265"
                        z3="-0.49728"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.005349"
                        y3="3.068456"
                        z3="-1.80636"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.380699"
                        y3="-1.563537"
                        z3="-0.464313"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.857426"
                        y3="0.019881"
                        z3="0.186141"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.07553"
                        y3="-0.092804"
                        z3="-1.408193"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.078136"
                        y3="2.67764"
                        z3="-3.035724"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.333925"
                        y3="1.473382"
                        z3="-4.104838"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.314182"
                        y3="2.454258"
                        z3="-3.027945"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.631593"
                        y3="2.498899"
                        z3="1.37979"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.903593"
                        y3="2.908473"
                        z3="1.478948"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.473783"
                        y3="1.305641"
                        z3="1.996331"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" 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 a18" order="S"/>
                  <bond atomRefs2="a12 a16" 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 a23" order="S"/>
                  <bond atomRefs2="a15 a21" 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 a30" order="S"/>
                  <bond atomRefs2="a18 a22" 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 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" 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:.0352,-3.4877,-.425;-6.3419,2.1044,1.7334;3.5757,2.2758,-.2243;-5.2341,.9406,.7124;5.0812,1.1693,-.6231;-3.9346,.4438,1.5251;5.0328,-.3483,-.0691;-4.6703,1.5321,-.6696;-5.8304,-.4538,.2189;5.4137,.9117,-2.1613;6.4982,1.6351,-.0589;-1.1432,-2.2881,.1295;1.5369,-2.5602,-.2977;-3.0355,-.468,1.0168;3.8764,-1.0898,-.152;-2.182,-2.7029,.9542;2.4097,-2.5273,-1.3771;-1.0675,-.9536,-.2568;1.8619,-1.8752,.8701;-3.1391,-1.7976,1.3855;3.5893,-1.7998,-1.3041;-2.0022,-.0414,.1976;3.0189,-1.123,.9371;-4.2853,2.897,-.7698;-7.1088,-.513,-.4023;5.2742,1.9465,-3.128;6.621,2.1122,1.2761;-2.2396,-3.7354,1.2733;2.1588,-3.0536,-2.2886;-.2654,-.6168,-.8997;1.1926,-1.907,1.7195;-3.9457,-2.1178,2.0309;4.2693,-1.7696,-2.1447;-1.9169,1.0003,-.0793;3.2593,-.5639,1.8309;-3.4297,3.1221,-.1298;-5.1075,3.5593,-.4973;-4.0053,3.0685,-1.8064;-7.3807,-1.5635,-.4643;-7.8574,.0199,.1861;-7.0755,-.0928,-1.4082;6.0781,2.6776,-3.0357;5.3339,1.4734,-4.1048;4.3142,2.4543,-3.0279;7.6316,2.4989,1.3798;5.9036,2.9085,1.4789;6.4738,1.3056,1.9963;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2950.70902214</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3324.66211196</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6275.37113410</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10679.66732639</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4404.29619228</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.37077738</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.66175524</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00273469</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999969343295</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999969343295</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999938686591</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.767654363791</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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66.7365 66.7803 67.0298 67.1757 67.2790 67.4422 67.9255 68.3635 68.7634 68.8855 69.0478 69.1034 69.4917 69.8092 70.1538 70.3800 70.7214 71.3584 71.4185 71.7211 71.7739 71.8527 71.8682 72.1445 72.1871 72.3105 72.6304 72.7714 73.0072 73.3770 73.7125 73.8077 74.0173 74.1634 74.9939 75.1816 75.4029 75.4778 75.6476 75.7875 76.1870 76.4299 76.4903 76.7054 76.7553 76.9734 77.1073 77.1998 77.3034 77.4784 77.5589 77.6283 77.6615 77.7040 77.8347 78.0362 78.2680 78.5494 78.5993 78.6117 78.6670 78.8106 78.8593 79.0724 79.2189 79.4665 79.8210 79.9639 79.9936 80.2794 80.3769 80.6216 80.7104 80.7716 81.0304 81.1118 81.2206 81.2896 81.5125 81.7241 81.7403 81.7993 81.9114 82.1385 82.2584 82.3570 82.5874 82.7407 82.7928 82.8894 82.9751 83.0426 83.2499 83.3554 83.4499 83.6146 83.7259 83.8889 84.0607 84.1081 84.2878 84.4087 84.5803 84.7528 84.8599 85.0724 85.1151 85.1689 85.3276 85.4881 85.6016 85.7920 85.9165 86.1205 86.3188 86.5194 86.6465 86.9834 87.2320 87.6001 87.6950 87.8516 88.1022 88.2063 88.3221 88.5288 88.7488 88.9404 89.0634 89.1996 89.3066 89.3581 89.5145 89.5394 89.7408 89.8324 89.8747 90.0864 90.3420 90.4170 90.7458 90.8199 91.2005 91.2740 91.7311 91.9438 92.2994 92.3445 92.4683 92.5315 92.5892 92.6155 92.6770 92.7612 92.8585 92.9901 93.2132 93.3639 93.5309 93.7450 93.8177 94.0609 94.1186 94.5092 94.8252 95.0647 95.2513 95.4673 95.6685 95.9780 96.1192 96.1590 96.4190 96.4766 96.6992 96.7780 96.9286 96.9950 97.1650 97.2342 97.3096 97.4487 97.6246 97.7138 97.7627 97.9696 98.2709 98.3902 98.5905 98.9551 99.0033 99.0915 99.2840 99.6223 99.7844 99.8503 100.1693 100.3079 100.4034 100.5048 100.5896 100.6808 100.9318 101.1016 101.1138 101.3340 101.4735 101.7620 101.8627 101.8905 102.0307 102.4001 102.9231 102.9979 103.1636 103.3810 103.4811 103.6930 103.8507 104.2614 104.5238 104.5817 104.7114 105.0705 105.3043 105.5953 105.6724 105.7361 105.8351 105.8849 105.9748 106.0760 106.3560 106.6576 106.7119 106.8458 106.8870 106.9454 107.0533 107.0795 107.3626 107.4729 107.5434 107.5929 108.0391 108.1378 108.5373 108.6887 108.7976 109.0211 109.2020 109.2561 109.4875 110.0120 110.3000 111.0875 111.2991 111.4066 111.6025 111.8498 112.1204 112.1665 112.2385 112.2781 112.4493 112.5831 112.6680 112.9029 113.2331 113.5557 113.6820 113.6896 114.0138 114.0921 114.2304 114.4509 114.8010 115.2660 115.7550 116.0205 116.2872 116.3223 116.6381 116.7349 116.7530 116.8779 117.1885 117.2594 117.2842 117.5571 117.6762 117.7678 117.9914 118.0022 118.1180 118.1499 118.2085 118.4440 118.6005 118.6937 118.9592 119.3272 119.4911 119.5691 119.5835 120.2944 120.4353 120.5403 120.6620 120.9575 121.5511 121.6416 122.3991 122.6796 123.3502 123.9176 124.1779 124.5125 124.6564 124.8268 124.9392 125.1933 125.2055 125.6647 125.8840 126.0231 126.1178 126.2048 126.4630 126.6203 126.7473 126.8337 126.9408 128.2642 128.7472 129.8100 129.9849 130.2061 130.8164 130.8605 130.9991 131.2253 131.3574 131.5198 131.7216 131.8228 132.2524 132.5610 132.6456 132.7447 132.8907 133.0405 133.5172 134.3909 134.5931 136.0264 136.1644 136.2071 136.4443 136.9007 136.9626 137.0143 137.2256 138.2111 138.2354 138.3586 138.4056 138.5307 138.6126 138.6457 138.7423 138.7721 138.9039 138.9421 139.1543 139.2272 139.2610 139.4322 139.5784 141.2825 141.3851 141.9454 142.0186 142.5874 142.6559 142.9519 143.0957 143.7251 143.8059 144.4457 144.5699 144.9772 145.1596 145.3237 145.3469 145.8216 145.8949 146.3574 146.5471 146.6117 146.6982 146.8768 146.9239 147.0441 147.1047 147.1601 147.2898 147.3619 147.5366 147.7795 147.8955 147.9287 148.1886 148.3310 148.9954 149.9477 150.1314 151.0538 151.0765 151.2677 151.7756 151.8514 152.0081 152.3136 152.6269 152.7234 152.7405 152.7829 152.9180 153.0728 153.1808 154.2159 154.3690 154.6914 155.1536 155.1901 155.2017 155.6273 155.8116 155.9937 156.5789 156.6188 156.8771 156.9203 157.5198 159.2739 159.5919 160.1426 160.6780 161.0196 162.0282 162.5528 162.6174 162.9447 163.3537 163.6623 164.1680 166.8281 166.9211 167.4294 167.5718 167.7923 168.0817 168.7392 169.4387 170.6500 170.9624 171.3858 171.7646 171.8570 172.1313 175.0198 175.1620 178.1176 178.9875 179.2732 180.4167 180.9435 181.3595 182.4451 182.4694 183.2542 183.7945 184.1375 184.2585 184.4813 184.9594 185.3835 186.2155 186.4010 186.6731 187.0574 187.2446 187.3678 187.5156 188.6691 188.8672 188.9550 189.3367 189.4436 190.4662 190.5552 190.7574 190.9040 191.1030 191.2719 191.4691 191.8181 193.7644 194.6688 195.3385 195.7376 196.4611 197.3233 197.7779 198.1530 198.5057 198.9837 199.6883 200.4370 201.3301 202.2179 203.3962 204.6973 215.9315 217.0514 229.6799 230.2569 230.6070 231.0884 246.7773 246.8746 247.1280 247.4029 248.7737 258.6753 259.3859 259.4519 264.1511 441.8740 442.7709 521.5334 524.8854 559.4110 615.3947 617.7395 628.1737 629.5812 631.3524 631.8249 634.2896 634.8684 636.7955 637.0193 642.2246 642.3704 642.6102 642.7816 653.8327 654.2310 1200.0583 1200.6034 1200.9914 1201.5470 1207.3218 1207.5067</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">-0.023831 -0.368348 -0.395805 0.681152 0.725222 -0.321187 -0.338009 -0.318312 -0.301427 -0.320154 -0.310928 0.017410 0.007623 0.238134 0.231273 -0.120105 -0.122314 -0.143231 -0.108495 -0.145033 -0.145648 -0.128302 -0.140861 -0.128302 -0.125861 -0.120947 -0.124241 0.115714 0.117563 0.132494 0.131552 0.121042 0.131650 0.116432 0.119108 0.105898 0.119609 0.120494 0.113871 0.109335 0.114020 0.115774 0.113320 0.110817 0.117768 0.110468 0.113598</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">16.0238 16.3683 16.3958 14.3188 14.2748 8.3212 8.3380 8.3183 8.3014 8.3202 8.3109 5.9826 5.9924 5.7619 5.7687 6.1201 6.1223 6.1432 6.1085 6.1450 6.1456 6.1283 6.1409 6.1283 6.1259 6.1209 6.1242 0.8843 0.8824 0.8675 0.8684 0.8790 0.8683 0.8836 0.8809 0.8941 0.8804 0.8795 0.8861 0.8907 0.8860 0.8842 0.8867 0.8892 0.8822 0.8895 0.8864</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">-0.0238 -0.3683 -0.3958 0.6812 0.7252 -0.3212 -0.3380 -0.3183 -0.3014 -0.3202 -0.3109 0.0174 0.0076 0.2381 0.2313 -0.1201 -0.1223 -0.1432 -0.1085 -0.1450 -0.1456 -0.1283 -0.1409 -0.1283 -0.1259 -0.1209 -0.1242 0.1157 0.1176 0.1325 0.1316 0.1210 0.1317 0.1164 0.1191 0.1059 0.1196 0.1205 0.1139 0.1093 0.1140 0.1158 0.1133 0.1108 0.1178 0.1105 0.1136</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3561 2.0887 2.0429 5.5435 5.5243 2.1453 2.1192 2.0669 2.1176 2.1280 2.1232 3.8338 3.8282 3.8218 3.8179 3.9763 4.0029 3.9843 3.9399 4.0531 4.0672 4.0481 4.0292 3.8669 3.8738 3.8683 3.8691 1.0177 1.0191 0.9986 0.9975 1.0100 1.0114 1.0020 1.0110 0.9851 1.0095 0.9886 0.9907 1.0035 0.9888 0.9880 0.9908 1.0053 0.9915 1.0035 0.9878</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3561 2.0887 2.0429 5.5435 5.5243 2.1453 2.1192 2.0669 2.1176 2.1280 2.1232 3.8338 3.8282 3.8218 3.8179 3.9763 4.0029 3.9843 3.9399 4.0531 4.0672 4.0481 4.0292 3.8669 3.8738 3.8683 3.8691 1.0177 1.0191 0.9986 0.9975 1.0100 1.0114 1.0020 1.0110 0.9851 1.0095 0.9886 0.9907 1.0035 0.9888 0.9880 0.9908 1.0053 0.9915 1.0035 0.9878</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">1.0143 0.9894 1.9717 1.8731 1.1426 1.1324 1.1768 1.1201 1.1929 1.2045 0.8479 0.8176 0.8893 0.9013 0.8943 0.8953 1.3885 1.3373 1.4072 1.3315 1.4381 1.4073 1.4510 1.4030 1.4468 0.9680 1.4466 0.9664 1.4665 0.9761 1.4458 0.9781 0.9793 0.9643 0.9600 0.9779 0.9769 0.9743 0.9790 0.9801 0.9708 0.9807 0.9797 0.9807 0.9713 0.9802 0.9717 0.9795</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">-0.023738873</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.732761013441</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.36100 -2.36207 0.99893 5.96017 -5.80377 0.15640 -7.58843 6.43713 -1.15131</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.53226</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.89470</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
