<?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="32">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S P O O 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="32">1 1 2 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.449901"
                        y3="-0.317599"
                        z3="1.223917"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.618841"
                        y3="0.781776"
                        z3="-1.27265"/>
                  <atom elementType="P"
                        id="a3"
                        x3="0.380627"
                        y3="-0.871334"
                        z3="-0.4729"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.719634"
                        y3="-1.747853"
                        z3="0.298454"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.141054"
                        y3="-1.501511"
                        z3="-1.570233"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.989308"
                        y3="0.265164"
                        z3="0.419182"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.405734"
                        y3="1.554253"
                        z3="0.182618"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.90473"
                        y3="1.6330"
                        z3="-0.23738"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.791919"
                        y3="1.020031"
                        z3="0.499811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.508127"
                        y3="2.754083"
                        z3="0.708349"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.422714"
                        y3="1.768606"
                        z3="1.666417"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.672131"
                        y3="-2.509908"
                        z3="-0.460592"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.128956"
                        y3="-3.872467"
                        z3="-0.827399"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.303721"
                        y3="-0.499441"
                        z3="-0.290138"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.714737"
                        y3="0.27354"
                        z3="1.235442"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.450863"
                        y3="2.617969"
                        z3="-0.060479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.732502"
                        y3="1.456258"
                        z3="1.037462"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.892299"
                        y3="1.84093"
                        z3="-0.659807"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.217292"
                        y3="1.595094"
                        z3="-1.08403"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.424736"
                        y3="1.105261"
                        z3="-0.386077"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.727929"
                        y3="-0.042014"
                        z3="0.738566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.521593"
                        y3="3.715883"
                        z3="0.196442"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.190419"
                        y3="2.822191"
                        z3="1.557805"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.503645"
                        y3="2.606272"
                        z3="1.104898"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.417187"
                        y3="1.381865"
                        z3="1.88764"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.525325"
                        y3="2.83332"
                        z3="1.450788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.823433"
                        y3="1.671333"
                        z3="2.572901"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.978778"
                        y3="-1.953228"
                        z3="-1.351533"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.548004"
                        y3="-2.599163"
                        z3="0.181956"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.90627"
                        y3="-4.452048"
                        z3="-1.32624"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.278151"
                        y3="-3.792503"
                        z3="-1.501106"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.818571"
                        y3="-4.422362"
                        z3="0.06032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <formula concise="C8H19O2PS2">
                  <atomArray count="8 19 2 1 2" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.18816099999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.4499,-.3176,1.2239;-.6188,.7818,-1.2727;.3806,-.8713,-.4729;-.7196,-1.7479,.2985;1.1411,-1.5015,-1.5702;2.9893,.2652,.4192;-1.4057,1.5543,.1826;2.9047,1.633,-.2374;-2.7919,1.02,.4998;2.5081,2.7541,.7083;-3.4227,1.7686,1.6664;-1.6721,-2.5099,-.4606;-1.129,-3.8725,-.8274;3.3037,-.4994,-.2901;3.7147,.2735,1.2354;-1.4509,2.618,-.0605;-.7325,1.4563,1.0375;3.8923,1.8409,-.6598;2.2173,1.5951,-1.084;-3.4247,1.1053,-.3861;-2.7279,-.042,.7386;2.5216,3.7159,.1964;3.1904,2.8222,1.5578;1.5036,2.6063,1.1049;-4.4172,1.3819,1.8876;-3.5253,2.8333,1.4508;-2.8234,1.6713,2.5729;-1.9788,-1.9532,-1.3515;-2.548,-2.5992,.182;-1.9063,-4.452,-1.3262;-.2782,-3.7925,-1.5011;-.8186,-4.4224,.0603;</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">852</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">130</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">702</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1303.7858872828 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">1</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">1.523e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.347 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">0.272 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.624 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.44990068"
                                 y3="-0.3175995"
                                 z3="1.22391677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.61884061"
                                 y3="0.78177554"
                                 z3="-1.27265034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="0.38062748"
                                 y3="-0.87133376"
                                 z3="-0.47290036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.71963357"
                                 y3="-1.74785278"
                                 z3="0.29845417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.14105421"
                                 y3="-1.50151149"
                                 z3="-1.5702327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.98930834"
                                 y3="0.26516375"
                                 z3="0.4191816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.40573392"
                                 y3="1.55425268"
                                 z3="0.18261769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.90472974"
                                 y3="1.63299954"
                                 z3="-0.23737981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.79191931"
                                 y3="1.02003099"
                                 z3="0.4998109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.50812698"
                                 y3="2.7540835"
                                 z3="0.70834905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.42271432"
                                 y3="1.76860646"
                                 z3="1.6664169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.67213107"
                                 y3="-2.50990756"
                                 z3="-0.46059178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.12895624"
                                 y3="-3.87246701"
                                 z3="-0.82739853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.30372052"
                                 y3="-0.49944109"
                                 z3="-0.29013813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.71473662"
                                 y3="0.27354026"
                                 z3="1.23544172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.4508632"
                                 y3="2.61796945"
                                 z3="-0.06047921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.73250236"
                                 y3="1.4562577"
                                 z3="1.03746196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.89229935"
                                 y3="1.84092975"
                                 z3="-0.65980667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.21729242"
                                 y3="1.59509424"
                                 z3="-1.08403013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.4247362"
                                 y3="1.10526066"
                                 z3="-0.38607701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.72792937"
                                 y3="-0.04201351"
                                 z3="0.73856558">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.52159301"
                                 y3="3.71588331"
                                 z3="0.1964417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.1904189"
                                 y3="2.82219063"
                                 z3="1.55780498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.50364543"
                                 y3="2.60627205"
                                 z3="1.10489827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.41718714"
                                 y3="1.38186491"
                                 z3="1.88763999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.52532457"
                                 y3="2.83331994"
                                 z3="1.45078791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.8234331"
                                 y3="1.67133253"
                                 z3="2.57290056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.97877767"
                                 y3="-1.95322802"
                                 z3="-1.35153277">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.54800428"
                                 y3="-2.599163"
                                 z3="0.18195636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.90626997"
                                 y3="-4.45204763"
                                 z3="-1.3262403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.27815108"
                                 y3="-3.79250259"
                                 z3="-1.50110559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.81857113"
                                 y3="-4.42236231"
                                 z3="0.06031954">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C8H19O2PS2">
                           <atomArray count="8 19 2 1 2" elementType="C H O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.18816099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.4499,-.3176,1.2239;-.6188,.7818,-1.2727;.3806,-.8713,-.4729;-.7196,-1.7479,.2985;1.1411,-1.5015,-1.5702;2.9893,.2652,.4192;-1.4057,1.5543,.1826;2.9047,1.633,-.2374;-2.7919,1.02,.4998;2.5081,2.7541,.7083;-3.4227,1.7686,1.6664;-1.6721,-2.5099,-.4606;-1.129,-3.8725,-.8274;3.3037,-.4994,-.2901;3.7147,.2735,1.2354;-1.4509,2.618,-.0605;-.7325,1.4563,1.0375;3.8923,1.8409,-.6598;2.2173,1.5951,-1.084;-3.4247,1.1053,-.3861;-2.7279,-.042,.7386;2.5216,3.7159,.1964;3.1904,2.8222,1.5578;1.5036,2.6063,1.1049;-4.4172,1.3819,1.8876;-3.5253,2.8333,1.4508;-2.8234,1.6713,2.5729;-1.9788,-1.9532,-1.3515;-2.548,-2.5992,.182;-1.9063,-4.452,-1.3262;-.2782,-3.7925,-1.5011;-.8186,-4.4224,.0603;</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="1.449901"
                        y3="-0.317599"
                        z3="1.223917"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.618841"
                        y3="0.781776"
                        z3="-1.27265"/>
                  <atom elementType="P"
                        id="a3"
                        x3="0.380627"
                        y3="-0.871334"
                        z3="-0.4729"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.719634"
                        y3="-1.747853"
                        z3="0.298454"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.141054"
                        y3="-1.501511"
                        z3="-1.570233"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.989308"
                        y3="0.265164"
                        z3="0.419182"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.405734"
                        y3="1.554253"
                        z3="0.182618"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.90473"
                        y3="1.6330"
                        z3="-0.23738"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.791919"
                        y3="1.020031"
                        z3="0.499811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.508127"
                        y3="2.754083"
                        z3="0.708349"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.422714"
                        y3="1.768606"
                        z3="1.666417"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.672131"
                        y3="-2.509908"
                        z3="-0.460592"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.128956"
                        y3="-3.872467"
                        z3="-0.827399"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.303721"
                        y3="-0.499441"
                        z3="-0.290138"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.714737"
                        y3="0.27354"
                        z3="1.235442"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.450863"
                        y3="2.617969"
                        z3="-0.060479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.732502"
                        y3="1.456258"
                        z3="1.037462"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.892299"
                        y3="1.84093"
                        z3="-0.659807"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.217292"
                        y3="1.595094"
                        z3="-1.08403"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.424736"
                        y3="1.105261"
                        z3="-0.386077"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.727929"
                        y3="-0.042014"
                        z3="0.738566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.521593"
                        y3="3.715883"
                        z3="0.196442"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.190419"
                        y3="2.822191"
                        z3="1.557805"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.503645"
                        y3="2.606272"
                        z3="1.104898"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.417187"
                        y3="1.381865"
                        z3="1.88764"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.525325"
                        y3="2.83332"
                        z3="1.450788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.823433"
                        y3="1.671333"
                        z3="2.572901"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.978778"
                        y3="-1.953228"
                        z3="-1.351533"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.548004"
                        y3="-2.599163"
                        z3="0.181956"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.90627"
                        y3="-4.452048"
                        z3="-1.32624"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.278151"
                        y3="-3.792503"
                        z3="-1.501106"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.818571"
                        y3="-4.422362"
                        z3="0.06032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <formula concise="C8H19O2PS2">
                  <atomArray count="8 19 2 1 2" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.18816099999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.4499,-.3176,1.2239;-.6188,.7818,-1.2727;.3806,-.8713,-.4729;-.7196,-1.7479,.2985;1.1411,-1.5015,-1.5702;2.9893,.2652,.4192;-1.4057,1.5543,.1826;2.9047,1.633,-.2374;-2.7919,1.02,.4998;2.5081,2.7541,.7083;-3.4227,1.7686,1.6664;-1.6721,-2.5099,-.4606;-1.129,-3.8725,-.8274;3.3037,-.4994,-.2901;3.7147,.2735,1.2354;-1.4509,2.618,-.0605;-.7325,1.4563,1.0375;3.8923,1.8409,-.6598;2.2173,1.5951,-1.084;-3.4247,1.1053,-.3861;-2.7279,-.042,.7386;2.5216,3.7159,.1964;3.1904,2.8222,1.5578;1.5036,2.6063,1.1049;-4.4172,1.3819,1.8876;-3.5253,2.8333,1.4508;-2.8234,1.6713,2.5729;-1.9788,-1.9532,-1.3515;-2.548,-2.5992,.182;-1.9063,-4.452,-1.3262;-.2782,-3.7925,-1.5011;-.8186,-4.4224,.0603;</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">-1604.67155255</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1303.78588728</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2908.45743983</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4800.95849709</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1892.50105726</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3205.02277323</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1600.35122068</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00269961</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">65.000237626708</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">65.000237626708</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">130.000475253416</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-101.619781047283</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="702">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="702">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="702"
                            units="nonsi:electronvolt">-2420.6143 -2420.5577 -2102.4213 -524.3582 -522.2660 -281.4445 -280.6993 -280.6607 -279.8378 -279.6913 -279.5339 -279.4041 -279.3533 -219.1641 -219.1021 -183.7414 -163.4733 -163.4094 -163.3830 -163.3189 -163.2505 -163.1931 -133.4883 -133.4647 -133.4116 -32.2247 -29.5379 -25.6587 -25.4315 -24.2703 -23.6119 -23.3578 -21.5770 -21.0046 -20.4706 -19.3992 -18.9716 -17.8446 -16.3611 -16.1141 -15.8648 -15.4141 -15.3253 -15.0209 -14.5800 -14.3226 -14.0301 -13.9362 -13.5177 -13.2944 -12.9577 -12.9340 -12.7094 -12.3926 -12.3271 -12.1137 -11.9648 -11.9229 -11.6356 -11.4278 -10.9476 -10.6587 -10.0842 -9.6545 -9.1002 1.9030 2.2553 2.9764 3.1345 3.3490 3.5813 3.8426 3.9207 4.0217 4.2217 4.2753 4.5816 4.6623 4.7850 4.9705 5.0657 5.3492 5.4409 5.4739 5.5438 5.8195 5.9469 6.0769 6.1250 6.1527 6.3161 6.7298 6.9098 7.1791 7.2690 7.3997 7.5745 7.6416 7.9692 8.1554 8.3534 8.4097 8.6541 8.7973 8.8677 9.0952 9.2433 9.4455 9.5280 9.8123 9.9030 10.1682 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35.7631 36.1803 36.3535 36.4264 37.1752 37.3319 37.4551 37.6469 38.0127 38.0822 38.5755 38.6812 38.9163 39.4593 39.6731 39.8130 39.9344 40.1296 40.3830 40.5425 40.7102 40.9901 41.0312 41.2385 41.3769 41.5312 41.7587 41.8215 41.9306 42.0738 42.2404 42.3543 42.4314 42.6336 42.6605 42.8092 42.9185 43.0374 43.2498 43.3813 43.9563 44.1708 44.3103 44.3999 44.5297 44.7630 44.9506 45.1370 45.4112 45.7038 46.0989 46.1352 46.2612 46.3752 46.5522 46.5771 46.9264 47.1720 47.4731 47.5398 47.5812 47.8392 48.1978 48.3061 48.9357 49.2302 49.2878 49.6155 50.0075 50.2792 50.7470 51.2508 51.5166 52.3610 52.5301 52.8917 53.2327 53.7930 54.0200 54.3093 54.6326 54.7615 55.3573 55.6648 55.9804 56.4475 56.7269 56.9058 57.4035 58.0052 58.1431 58.3349 58.6623 58.9509 59.4267 59.7243 59.8377 60.1541 60.4499 60.8359 61.0477 61.3668 62.0709 62.3060 62.6317 62.9826 63.5742 64.3895 64.8592 65.1470 65.4994 65.9985 66.3571 67.3080 67.6830 67.7894 68.2126 68.5302 68.8096 69.0237 69.2908 69.6595 70.4288 70.5002 70.7996 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104.5858 105.1268 105.1875 105.8718 106.5019 107.0096 107.1922 107.3748 107.4230 107.5376 107.7724 107.9016 108.3373 108.5985 108.8283 108.9863 109.4722 109.6270 109.7769 110.1219 110.2337 110.6207 110.7930 110.8528 111.2771 111.4187 111.8008 112.0013 112.1712 112.3339 112.4591 112.7095 112.9385 113.1672 113.3781 113.5332 113.6766 114.1076 114.3318 114.4867 114.6429 114.7632 114.8332 115.0714 115.3837 115.4580 116.0050 116.0414 116.7267 116.8965 117.2040 117.8501 117.8963 118.4856 118.7518 118.8770 119.1183 119.5163 119.6738 119.7949 120.3998 120.5105 120.7916 121.2304 121.5357 121.6681 121.9719 122.2996 122.5723 122.8588 123.0407 125.6475 125.9049 126.1159 126.3565 126.7717 126.8518 126.9205 127.2297 127.7504 128.3246 128.4261 129.0441 129.3587 129.6715 130.0134 131.0732 131.5846 131.7475 132.8632 132.9519 133.2681 133.3371 133.3969 134.1945 134.4639 134.6538 134.7388 134.8930 135.5924 136.0305 136.1218 136.8418 137.0818 137.4599 137.8070 137.8173 138.5809 138.7470 141.2409 141.3687 142.1681 142.2910 142.5776 143.1740 143.3025 143.5003 144.0193 144.2377 144.4056 144.5794 144.7824 145.1877 145.9655 146.5250 146.7677 146.9237 147.4585 147.8331 148.0238 148.0531 148.1143 148.3926 148.5790 148.7143 148.7799 149.0046 149.7159 150.3877 150.5148 150.9595 150.9913 151.6526 151.8370 152.1339 152.2689 152.4960 152.7404 153.1166 153.2234 153.5319 153.7768 154.2727 154.3788 154.8621 155.2669 155.5685 156.1239 156.5103 156.5527 157.2794 157.8424 157.9242 158.0859 158.4031 158.7748 159.1858 159.6601 161.8427 163.3051 164.4333 167.2555 169.3658 171.0344 175.3469 176.2216 177.0519 177.4166 184.6429 184.7843 186.4420 188.3144 188.4999 188.9437 189.0074 189.5698 189.7741 190.5107 190.7438 191.0786 191.8352 193.0140 195.1833 195.7007 198.6926 199.5110 212.1477 217.3141 235.8937 247.3363 248.7488 255.3615 256.3707 260.8771 261.4963 446.7363 528.2211 530.6791 633.8143 634.5280 637.0024 639.4892 640.1282 645.5921 646.3740 646.4812 1195.8038 1203.4398</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="32">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S P O O 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="32">-0.161666 -0.156603 0.685825 -0.336413 -0.522782 -0.126236 -0.110390 -0.135759 -0.092091 -0.238244 -0.252953 0.012457 -0.237330 0.134117 0.110835 0.114911 0.088859 0.073703 0.085543 0.068339 0.063325 0.089282 0.078931 0.071133 0.088104 0.077689 0.081279 0.091452 0.091669 0.078341 0.100932 0.083741</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S P O O 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="32">16.1617 16.1566 14.3142 8.3364 8.5228 6.1262 6.1104 6.1358 6.0921 6.2382 6.2530 5.9875 6.2373 0.8659 0.8892 0.8851 0.9111 0.9263 0.9145 0.9317 0.9367 0.9107 0.9211 0.9289 0.9119 0.9223 0.9187 0.9085 0.9083 0.9217 0.8991 0.9163</array>
                     <array dataType="xsd:double" dictRef="o:za" size="32">16.0000 16.0000 15.0000 8.0000 8.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="32">-0.1617 -0.1566 0.6858 -0.3364 -0.5228 -0.1262 -0.1104 -0.1358 -0.0921 -0.2382 -0.2530 0.0125 -0.2373 0.1341 0.1108 0.1149 0.0889 0.0737 0.0855 0.0683 0.0633 0.0893 0.0789 0.0711 0.0881 0.0777 0.0813 0.0915 0.0917 0.0783 0.1009 0.0837</array>
                     <array dataType="xsd:double" dictRef="o:va" size="32">2.2839 2.2788 5.4188 2.0874 2.1135 3.8853 3.8700 3.8932 3.9088 3.9274 3.9622 3.8933 3.9579 1.0250 1.0038 1.0066 1.0378 1.0110 1.0205 1.0133 1.0154 1.0072 1.0048 1.0090 1.0065 1.0039 1.0015 1.0020 0.9839 1.0086 1.0218 1.0053</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="32">2.2839 2.2788 5.4188 2.0874 2.1135 3.8853 3.8700 3.8932 3.9088 3.9274 3.9622 3.8933 3.9579 1.0250 1.0038 1.0066 1.0378 1.0110 1.0205 1.0133 1.0154 1.0072 1.0048 1.0090 1.0065 1.0039 1.0015 1.0020 0.9839 1.0086 1.0218 1.0053</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="32">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="31">1.1210 0.9478 1.1047 0.9503 1.1383 1.9470 0.8624 0.9475 0.9886 0.9769 0.9468 0.9769 0.9815 0.9420 0.9884 0.9986 0.9489 1.0017 0.9901 0.9953 0.9943 0.9831 0.9939 0.9960 0.9916 0.9861 0.9773 0.9756 0.9876 0.9843 0.9895</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="31">0 2 0 5 1 2 1 6 2 3 2 4 3 11 5 7 5 13 5 14 6 8 6 15 6 16 7 9 7 17 7 18 8 10 8 19 8 20 9 21 9 22 9 23 10 24 10 25 10 26 11 12 11 27 11 28 12 29 12 30 12 31</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.014788915</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1604.686341463535</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-7.27447 6.58170 -0.69277 8.34413 -7.75262 0.59151 5.97649 -5.27339 0.70310</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.15072</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.92489</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
