<?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="-0.133195"
                        y3="-3.89574"
                        z3="-0.439025"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.818285"
                        y3="1.962875"
                        z3="1.80717"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.782657"
                        y3="1.267051"
                        z3="-2.707227"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-4.482493"
                        y3="1.349775"
                        z3="1.085068"/>
                  <atom elementType="P"
                        id="a5"
                        x3="4.535387"
                        y3="1.142452"
                        z3="-0.949555"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.608077"
                        y3="-0.245048"
                        z3="0.83969"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.597648"
                        y3="-0.339053"
                        z3="-0.300392"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.918141"
                        y3="1.891838"
                        z3="-0.346834"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.797306"
                        y3="1.624308"
                        z3="1.939251"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.049666"
                        y3="1.59672"
                        z3="-0.767686"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.801858"
                        y3="1.942127"
                        z3="0.215862"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.449914"
                        y3="-2.771788"
                        z3="-0.059005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.26326"
                        y3="-2.805188"
                        z3="-0.384956"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.53904"
                        y3="-1.058251"
                        z3="0.529397"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4823"
                        y3="-1.159129"
                        z3="-0.327764"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.71542"
                        y3="-1.68302"
                        z3="-0.885317"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.431804"
                        y3="-1.896208"
                        z3="0.656055"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2479"
                        y3="-3.00272"
                        z3="1.053815"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.227643"
                        y3="-2.899776"
                        z3="-1.381737"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.754464"
                        y3="-0.81784"
                        z3="-0.590223"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.534673"
                        y3="-1.060062"
                        z3="0.679718"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.298012"
                        y3="-2.145137"
                        z3="1.350536"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.34495"
                        y3="-2.07748"
                        z3="-1.352921"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.780026"
                        y3="3.27981"
                        z3="-0.680851"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.812939"
                        y3="1.405479"
                        z3="3.355945"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.03598"
                        y3="1.311147"
                        z3="-1.768386"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.266619"
                        y3="3.253727"
                        z3="-0.010597"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.108255"
                        y3="-1.502574"
                        z3="-1.762601"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.699225"
                        y3="-1.82693"
                        z3="1.449711"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.04584"
                        y3="-3.841801"
                        z3="1.70596"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.105541"
                        y3="-3.600331"
                        z3="-2.197489"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.958383"
                        y3="0.01925"
                        z3="-1.244879"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.660905"
                        y3="-0.351981"
                        z3="1.487879"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.915922"
                        y3="-2.317561"
                        z3="2.221928"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.092606"
                        y3="-2.144349"
                        z3="-2.131904"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.066975"
                        y3="3.376444"
                        z3="-1.723699"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.749191"
                        y3="3.609727"
                        z3="-0.558909"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.436047"
                        y3="3.897066"
                        z3="-0.068602"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.621057"
                        y3="0.359692"
                        z3="3.595504"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.077264"
                        y3="2.034553"
                        z3="3.855705"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.808042"
                        y3="1.673239"
                        z3="3.699032"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.188848"
                        y3="0.238091"
                        z3="-1.873482"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.75007"
                        y3="1.734505"
                        z3="-2.72987"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.958965"
                        y3="1.773821"
                        z3="-1.432374"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.511492"
                        y3="3.236068"
                        z3="-0.795007"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.807862"
                        y3="3.56434"
                        z3="0.923453"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.052475"
                        y3="3.959308"
                        z3="-0.276621"/>
               </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 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" 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:-.1332,-3.8957,-.439;-2.8183,1.9629,1.8072;3.7827,1.2671,-2.7072;-4.4825,1.3498,1.0851;4.5354,1.1425,-.9496;-4.6081,-.245,.8397;4.5976,-.3391,-.3004;-4.9181,1.8918,-.3468;-5.7973,1.6243,1.9393;6.0497,1.5967,-.7677;3.8019,1.9421,.2159;-1.4499,-2.7718,-.059;1.2633,-2.8052,-.385;-3.539,-1.0583,.5294;3.4823,-1.1591,-.3278;-1.7154,-1.683,-.8853;1.4318,-1.8962,.6561;-2.2479,-3.0027,1.0538;2.2276,-2.8998,-1.3817;-2.7545,-.8178,-.5902;2.5347,-1.0601,.6797;-3.298,-2.1451,1.3505;3.3449,-2.0775,-1.3529;-4.78,3.2798,-.6809;-5.8129,1.4055,3.3559;7.036,1.3111,-1.7684;3.2666,3.2537,-.0106;-1.1083,-1.5026,-1.7626;.6992,-1.8269,1.4497;-2.0458,-3.8418,1.706;2.1055,-3.6003,-2.1975;-2.9584,.0192,-1.2449;2.6609,-.352,1.4879;-3.9159,-2.3176,2.2219;4.0926,-2.1443,-2.1319;-5.067,3.3764,-1.7237;-3.7492,3.6097,-.5589;-5.436,3.8971,-.0686;-5.6211,.3597,3.5955;-5.0773,2.0346,3.8557;-6.808,1.6732,3.699;7.1888,.2381,-1.8735;6.7501,1.7345,-2.7299;7.959,1.7738,-1.4324;2.5115,3.2361,-.795;2.8079,3.5643,.9235;4.0525,3.9593,-.2766;</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">3366.1792713349 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.034e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.492 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">0.240 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.738 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="-0.13319533"
                                 y3="-3.89574033"
                                 z3="-0.43902541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.81828469"
                                 y3="1.962875"
                                 z3="1.80716986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.78265745"
                                 y3="1.26705065"
                                 z3="-2.7072266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-4.48249307"
                                 y3="1.34977528"
                                 z3="1.08506812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="4.53538739"
                                 y3="1.1424516"
                                 z3="-0.94955522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.608077"
                                 y3="-0.24504819"
                                 z3="0.83969042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.5976484"
                                 y3="-0.33905335"
                                 z3="-0.30039154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.91814087"
                                 y3="1.89183752"
                                 z3="-0.34683426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.79730598"
                                 y3="1.62430797"
                                 z3="1.93925133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="6.04966565"
                                 y3="1.5967199"
                                 z3="-0.76768622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.80185782"
                                 y3="1.94212701"
                                 z3="0.2158624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.44991367"
                                 y3="-2.77178813"
                                 z3="-0.05900499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.26325969"
                                 y3="-2.80518807"
                                 z3="-0.38495563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.53904033"
                                 y3="-1.05825086"
                                 z3="0.52939679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.48229965"
                                 y3="-1.15912939"
                                 z3="-0.32776355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.71541986"
                                 y3="-1.68302011"
                                 z3="-0.88531734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.43180383"
                                 y3="-1.89620753"
                                 z3="0.65605463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.24790038"
                                 y3="-3.00272032"
                                 z3="1.05381489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.22764276"
                                 y3="-2.89977643"
                                 z3="-1.38173737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.75446421"
                                 y3="-0.81784042"
                                 z3="-0.59022307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.53467251"
                                 y3="-1.0600617"
                                 z3="0.67971835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.2980116"
                                 y3="-2.1451372"
                                 z3="1.35053571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.3449501"
                                 y3="-2.07748021"
                                 z3="-1.35292062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.78002569"
                                 y3="3.2798104"
                                 z3="-0.68085102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.8129389"
                                 y3="1.40547937"
                                 z3="3.35594546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.03597976"
                                 y3="1.31114689"
                                 z3="-1.76838595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.26661924"
                                 y3="3.25372662"
                                 z3="-0.01059727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.10825509"
                                 y3="-1.50257379"
                                 z3="-1.7626012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.69922549"
                                 y3="-1.82692998"
                                 z3="1.44971149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.04584033"
                                 y3="-3.84180058"
                                 z3="1.70596013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.10554117"
                                 y3="-3.60033082"
                                 z3="-2.19748859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.95838326"
                                 y3="0.01925009"
                                 z3="-1.24487864">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.66090484"
                                 y3="-0.35198137"
                                 z3="1.48787869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.91592218"
                                 y3="-2.31756121"
                                 z3="2.22192801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.09260577"
                                 y3="-2.1443488"
                                 z3="-2.13190377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.06697466"
                                 y3="3.37644415"
                                 z3="-1.72369852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.7491906"
                                 y3="3.60972716"
                                 z3="-0.55890918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.43604731"
                                 y3="3.8970659"
                                 z3="-0.06860164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.62105655"
                                 y3="0.35969176"
                                 z3="3.59550415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.07726406"
                                 y3="2.03455258"
                                 z3="3.85570548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.80804239"
                                 y3="1.67323916"
                                 z3="3.69903233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.1888478"
                                 y3="0.23809113"
                                 z3="-1.87348188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.75006965"
                                 y3="1.73450453"
                                 z3="-2.72986989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.95896459"
                                 y3="1.77382112"
                                 z3="-1.43237359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.51149187"
                                 y3="3.23606829"
                                 z3="-0.79500712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.80786152"
                                 y3="3.56433963"
                                 z3="0.92345302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.05247457"
                                 y3="3.95930816"
                                 z3="-0.27662083">
                              <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 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a41" 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:-.1332,-3.8957,-.439;-2.8183,1.9629,1.8072;3.7827,1.2671,-2.7072;-4.4825,1.3498,1.0851;4.5354,1.1425,-.9496;-4.6081,-.245,.8397;4.5976,-.3391,-.3004;-4.9181,1.8918,-.3468;-5.7973,1.6243,1.9393;6.0497,1.5967,-.7677;3.8019,1.9421,.2159;-1.4499,-2.7718,-.059;1.2633,-2.8052,-.385;-3.539,-1.0583,.5294;3.4823,-1.1591,-.3278;-1.7154,-1.683,-.8853;1.4318,-1.8962,.6561;-2.2479,-3.0027,1.0538;2.2276,-2.8998,-1.3817;-2.7545,-.8178,-.5902;2.5347,-1.0601,.6797;-3.298,-2.1451,1.3505;3.345,-2.0775,-1.3529;-4.78,3.2798,-.6809;-5.8129,1.4055,3.3559;7.036,1.3111,-1.7684;3.2666,3.2537,-.0106;-1.1083,-1.5026,-1.7626;.6992,-1.8269,1.4497;-2.0458,-3.8418,1.706;2.1055,-3.6003,-2.1975;-2.9584,.0193,-1.2449;2.6609,-.352,1.4879;-3.9159,-2.3176,2.2219;4.0926,-2.1443,-2.1319;-5.067,3.3764,-1.7237;-3.7492,3.6097,-.5589;-5.436,3.8971,-.0686;-5.6211,.3597,3.5955;-5.0773,2.0346,3.8557;-6.808,1.6732,3.699;7.1888,.2381,-1.8735;6.7501,1.7345,-2.7299;7.959,1.7738,-1.4324;2.5115,3.2361,-.795;2.8079,3.5643,.9235;4.0525,3.9593,-.2766;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.133195"
                        y3="-3.89574"
                        z3="-0.439025"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.818285"
                        y3="1.962875"
                        z3="1.80717"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.782657"
                        y3="1.267051"
                        z3="-2.707227"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-4.482493"
                        y3="1.349775"
                        z3="1.085068"/>
                  <atom elementType="P"
                        id="a5"
                        x3="4.535387"
                        y3="1.142452"
                        z3="-0.949555"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.608077"
                        y3="-0.245048"
                        z3="0.83969"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.597648"
                        y3="-0.339053"
                        z3="-0.300392"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.918141"
                        y3="1.891838"
                        z3="-0.346834"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.797306"
                        y3="1.624308"
                        z3="1.939251"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.049666"
                        y3="1.59672"
                        z3="-0.767686"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.801858"
                        y3="1.942127"
                        z3="0.215862"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.449914"
                        y3="-2.771788"
                        z3="-0.059005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.26326"
                        y3="-2.805188"
                        z3="-0.384956"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.53904"
                        y3="-1.058251"
                        z3="0.529397"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4823"
                        y3="-1.159129"
                        z3="-0.327764"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.71542"
                        y3="-1.68302"
                        z3="-0.885317"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.431804"
                        y3="-1.896208"
                        z3="0.656055"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2479"
                        y3="-3.00272"
                        z3="1.053815"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.227643"
                        y3="-2.899776"
                        z3="-1.381737"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.754464"
                        y3="-0.81784"
                        z3="-0.590223"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.534673"
                        y3="-1.060062"
                        z3="0.679718"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.298012"
                        y3="-2.145137"
                        z3="1.350536"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.34495"
                        y3="-2.07748"
                        z3="-1.352921"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.780026"
                        y3="3.27981"
                        z3="-0.680851"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.812939"
                        y3="1.405479"
                        z3="3.355945"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.03598"
                        y3="1.311147"
                        z3="-1.768386"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.266619"
                        y3="3.253727"
                        z3="-0.010597"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.108255"
                        y3="-1.502574"
                        z3="-1.762601"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.699225"
                        y3="-1.82693"
                        z3="1.449711"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.04584"
                        y3="-3.841801"
                        z3="1.70596"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.105541"
                        y3="-3.600331"
                        z3="-2.197489"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.958383"
                        y3="0.01925"
                        z3="-1.244879"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.660905"
                        y3="-0.351981"
                        z3="1.487879"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.915922"
                        y3="-2.317561"
                        z3="2.221928"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.092606"
                        y3="-2.144349"
                        z3="-2.131904"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.066975"
                        y3="3.376444"
                        z3="-1.723699"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.749191"
                        y3="3.609727"
                        z3="-0.558909"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.436047"
                        y3="3.897066"
                        z3="-0.068602"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.621057"
                        y3="0.359692"
                        z3="3.595504"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.077264"
                        y3="2.034553"
                        z3="3.855705"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.808042"
                        y3="1.673239"
                        z3="3.699032"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.188848"
                        y3="0.238091"
                        z3="-1.873482"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.75007"
                        y3="1.734505"
                        z3="-2.72987"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.958965"
                        y3="1.773821"
                        z3="-1.432374"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.511492"
                        y3="3.236068"
                        z3="-0.795007"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.807862"
                        y3="3.56434"
                        z3="0.923453"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.052475"
                        y3="3.959308"
                        z3="-0.276621"/>
               </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 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" 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:-.1332,-3.8957,-.439;-2.8183,1.9629,1.8072;3.7827,1.2671,-2.7072;-4.4825,1.3498,1.0851;4.5354,1.1425,-.9496;-4.6081,-.245,.8397;4.5976,-.3391,-.3004;-4.9181,1.8918,-.3468;-5.7973,1.6243,1.9393;6.0497,1.5967,-.7677;3.8019,1.9421,.2159;-1.4499,-2.7718,-.059;1.2633,-2.8052,-.385;-3.539,-1.0583,.5294;3.4823,-1.1591,-.3278;-1.7154,-1.683,-.8853;1.4318,-1.8962,.6561;-2.2479,-3.0027,1.0538;2.2276,-2.8998,-1.3817;-2.7545,-.8178,-.5902;2.5347,-1.0601,.6797;-3.298,-2.1451,1.3505;3.3449,-2.0775,-1.3529;-4.78,3.2798,-.6809;-5.8129,1.4055,3.3559;7.036,1.3111,-1.7684;3.2666,3.2537,-.0106;-1.1083,-1.5026,-1.7626;.6992,-1.8269,1.4497;-2.0458,-3.8418,1.706;2.1055,-3.6003,-2.1975;-2.9584,.0192,-1.2449;2.6609,-.352,1.4879;-3.9159,-2.3176,2.2219;4.0926,-2.1443,-2.1319;-5.067,3.3764,-1.7237;-3.7492,3.6097,-.5589;-5.436,3.8971,-.0686;-5.6211,.3597,3.5955;-5.0773,2.0346,3.8557;-6.808,1.6732,3.699;7.1888,.2381,-1.8735;6.7501,1.7345,-2.7299;7.959,1.7738,-1.4324;2.5115,3.2361,-.795;2.8079,3.5643,.9235;4.0525,3.9593,-.2766;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">S P O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 2.1200 1.5200 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2724</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3160.1364</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1695.5223</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2950.72130143</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3366.17927133</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6316.90057276</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10764.56807455</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4447.66750178</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03510935</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.29513821</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.57383678</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00276882</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999914310179</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999914310179</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999828620357</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.749659664488</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1172">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1172">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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1172"
                            units="nonsi:electronvolt">-2420.6326 -2419.4916 -2419.4591 -2103.5187 -2103.4854 -524.8719 -524.8151 -524.5768 -524.5736 -524.5715 -524.5671 -281.8509 -281.7249 -281.0086 -281.0049 -281.0033 -280.9986 -280.7770 -280.7314 -280.0885 -280.0829 -280.0381 -280.0331 -280.0061 -279.9776 -279.9657 -279.9656 -219.1523 -218.0805 -218.0485 -184.7336 -184.7028 -163.4779 -163.3753 -163.2306 -162.3875 -162.3551 -162.2322 -162.2300 -162.2002 -162.1984 -134.4839 -134.4624 -134.4503 -134.4345 -134.4249 -134.3935 -33.4823 -33.4530 -32.1261 -32.0654 -31.7248 -31.7193 -27.2921 -26.9481 -25.1955 -24.2357 -23.9768 -23.9283 -23.8073 -23.3427 -22.4910 -22.4630 -22.1119 -22.1034 -22.0032 -20.3141 -20.1466 -20.0678 -19.5373 -18.6303 -18.5383 -17.7175 -17.6817 -17.2026 -17.1991 -16.6264 -16.2927 -16.1796 -16.0802 -16.0289 -15.6361 -15.5260 -15.4959 -15.3516 -15.3284 -15.2314 -15.1134 -15.0039 -14.9659 -14.8114 -14.4697 -14.4580 -14.3001 -13.8214 -13.7576 -13.3406 -13.1023 -12.9477 -12.9034 -12.5346 -12.3781 -12.3417 -12.0826 -11.9092 -11.8365 -11.8080 -11.6762 -11.6171 -11.5639 -11.3331 -11.2975 -10.2666 -9.8298 -9.7471 -9.5853 -9.5101 -9.4595 -9.3706 -9.2710 -8.1933 1.0585 1.1876 1.2865 1.6707 3.0821 3.1935 3.2050 3.3249 3.3899 3.5165 3.5531 3.6690 3.9668 4.0480 4.1119 4.1860 4.2941 4.3558 4.3860 4.4515 4.6924 4.7602 4.9877 5.0610 5.1708 5.3248 5.3954 5.4583 5.5543 5.7158 5.7552 5.8090 5.8731 5.9343 6.0026 6.0161 6.1849 6.2602 6.4049 6.4846 6.5759 6.7834 6.8408 6.9464 7.2011 7.3380 7.4664 7.4749 7.6733 7.7309 7.7986 7.8853 7.9997 8.0527 8.1770 8.2106 8.3990 8.4283 8.5248 8.5523 8.6029 8.6705 8.8492 8.9432 9.0023 9.0838 9.2176 9.2584 9.4397 9.4656 9.5360 9.7580 9.8113 9.9064 10.0645 10.3094 10.3478 10.3715 10.6157 10.6586 10.8056 10.9298 11.2063 11.2664 11.3479 11.5384 11.5800 11.6791 11.7409 11.8195 11.8528 11.9458 12.0310 12.1474 12.3179 12.3661 12.5141 12.5502 12.6187 12.6711 12.8117 12.8803 12.9828 13.0094 13.1660 13.3000 13.3809 13.5341 13.5692 13.5906 13.7136 13.8381 13.9325 14.0965 14.1177 14.2468 14.2858 14.3019 14.3624 14.4862 14.5429 14.5721 14.6465 14.7676 14.8176 14.9925 15.0471 15.0966 15.2318 15.2797 15.3147 15.3442 15.4082 15.5827 15.6423 15.7578 15.8660 15.9807 16.1587 16.2490 16.4242 16.5331 16.5814 16.7021 16.7430 16.9822 17.0273 17.1334 17.3010 17.4750 17.6085 17.8430 17.8869 17.9761 18.0628 18.4047 18.4893 18.5600 18.6559 18.6937 18.8814 18.9887 19.0550 19.3580 19.3959 19.4991 19.7499 19.9404 19.9932 20.1053 20.2345 20.3663 20.5392 20.6235 20.7273 20.9574 21.0301 21.1832 21.2588 21.3387 21.4590 21.6484 21.7088 21.7986 22.0284 22.1428 22.1586 22.3693 22.4407 22.5558 22.6374 22.9124 22.9962 23.1216 23.1834 23.3036 23.3827 23.5499 23.5826 23.7917 23.8988 24.0237 24.1804 24.5175 24.7366 24.7574 24.8963 25.0454 25.1306 25.1554 25.3307 25.4335 25.6399 25.7607 25.9242 26.0552 26.0899 26.1290 26.3826 26.4896 26.5896 26.6829 26.7837 26.9161 27.0157 27.1660 27.2457 27.3051 27.5650 27.6745 27.8097 27.9613 28.0543 28.2013 28.2758 28.3550 28.4652 28.6397 28.7249 28.8937 28.9457 29.1689 29.2003 29.3117 29.4701 29.5573 29.6164 29.8271 29.9398 30.0596 30.2712 30.4098 30.4728 30.7072 30.7314 30.7843 30.8798 31.0423 31.0731 31.3011 31.4524 31.6165 31.7466 31.8850 31.9192 32.1035 32.2036 32.3176 32.4538 32.7385 32.9413 33.1301 33.2624 33.5419 33.6922 33.8696 34.0490 34.1162 34.4518 34.7401 34.8855 34.9968 35.1200 35.2002 35.3768 35.5888 35.6657 35.7950 35.9520 36.1139 36.1745 36.4379 36.6435 36.7632 36.8934 37.0766 37.3158 37.3575 37.4970 37.5549 37.8149 37.9429 37.9806 38.0290 38.2745 38.5500 38.7718 38.8833 39.1556 39.1814 39.3313 39.3740 39.4468 39.4928 39.7752 39.8127 40.0190 40.1862 40.3421 40.4736 40.5300 40.8405 40.8712 41.0291 41.0884 41.2923 41.3128 41.4132 41.4509 41.5162 41.5946 41.6855 41.8914 41.9049 42.0037 42.0980 42.3216 42.3483 42.5366 42.6679 42.7204 42.9983 43.1375 43.2330 43.2917 43.4482 43.5112 43.6458 43.7047 43.8384 43.9151 44.0588 44.1884 44.2581 44.4003 44.5362 44.5418 44.6148 44.6811 44.8103 44.9455 44.9845 45.0835 45.1596 45.3005 45.4035 45.6294 45.7198 45.9248 46.0833 46.1985 46.2969 46.5546 46.6995 46.8126 47.0815 47.1858 47.2503 47.4563 47.5935 47.6556 47.9516 48.1732 48.2114 48.2884 48.5487 48.6471 48.6748 48.8207 48.8950 49.0253 49.1901 49.3461 49.4316 49.4643 49.7459 49.9466 50.0731 50.4442 50.6009 50.7944 50.8287 51.0852 51.2924 51.5376 51.7299 51.8292 52.1104 52.2729 52.4123 52.5423 52.6927 53.0440 53.1788 53.5622 53.5874 53.6563 53.8456 54.1682 54.2464 54.3021 54.5237 54.7123 54.8036 54.8730 54.9542 54.9778 55.0928 55.2331 55.3260 55.4554 55.6849 55.7062 55.9111 56.0271 56.4210 56.5294 56.5965 56.7887 57.0254 57.2482 57.4516 57.5592 57.8684 57.9454 58.2443 58.4972 58.7857 59.2190 59.4668 59.5854 59.8003 59.8752 60.2283 60.4302 60.6460 60.8793 61.2311 61.3561 61.6898 62.0516 62.1029 62.1695 62.4577 62.5220 62.7921 62.7997 62.9958 63.1998 63.2528 63.4846 63.7169 63.8393 64.0910 64.1363 64.2655 64.4788 64.7633 64.8122 65.0161 65.2092 65.4066 65.6577 66.0095 66.1293 66.4030 66.5184 66.8182 67.0741 67.1134 67.6033 67.9648 68.1802 68.4486 68.5541 69.0351 69.2015 69.4206 69.5100 69.6887 70.4260 70.6456 71.5774 71.6862 71.8664 71.9798 72.2262 72.2633 72.3274 72.4480 72.5260 72.6024 72.8875 73.0919 73.4652 73.7266 73.7725 73.9840 74.5931 74.9760 75.1794 75.3363 75.4341 75.7083 76.0702 76.1552 76.3822 76.5807 76.6693 76.7764 77.0323 77.2129 77.3296 77.3933 77.4182 77.4874 77.5879 77.7002 77.8001 78.0025 78.0789 78.1496 78.4257 78.8047 78.9257 78.9630 79.0037 79.0830 79.1238 79.3115 79.6173 79.7250 79.7834 79.9184 80.3196 80.3871 80.6732 80.8005 80.9739 81.1182 81.2317 81.3811 81.6127 81.7375 81.8111 81.9709 82.0327 82.1297 82.1872 82.2869 82.4965 82.6457 82.6792 82.8060 82.9203 83.1124 83.3205 83.4286 83.5161 83.5858 83.7311 83.8463 84.0678 84.1531 84.4324 84.5454 84.6663 84.7252 84.8667 84.8902 84.9885 85.1262 85.1958 85.4280 85.5876 85.8315 85.8540 85.9182 86.1562 86.2693 86.3814 86.7377 86.7806 87.4397 87.6596 87.7756 87.7982 88.2198 88.2691 88.4359 88.6355 88.7570 88.9272 89.0509 89.1295 89.2599 89.2949 89.3378 89.4102 89.5386 89.7630 89.9210 90.1303 90.1683 90.3682 90.5338 90.8764 91.1411 91.2468 91.4364 91.5785 91.9716 92.6319 92.6471 92.7584 92.8265 92.8417 92.9216 92.9994 93.0051 93.0456 93.2079 93.2921 93.5128 93.6477 93.6934 94.0227 94.0533 94.3083 94.7753 94.8388 95.3852 95.5461 95.5783 95.9307 96.3238 96.4632 96.5485 96.6934 96.7577 96.9559 97.0038 97.0960 97.2649 97.3632 97.4085 97.5702 97.6040 97.7852 97.8657 98.0768 98.1462 98.3037 98.6629 98.8237 98.9490 99.1736 99.4039 99.4601 99.9486 99.9727 100.2294 100.3989 100.5585 100.5935 100.6732 100.7637 100.7813 101.2094 101.3299 101.7022 101.7672 101.8635 101.8762 102.2788 102.3184 102.9797 103.0746 103.2190 103.3203 103.4515 103.5915 103.7760 103.8240 104.2952 104.5648 104.6632 105.0286 105.0737 105.3538 105.7276 105.8926 105.9943 106.0916 106.1772 106.3850 106.4604 106.5102 106.5411 106.9152 107.0326 107.1132 107.2935 107.3870 107.4900 107.5853 107.6598 107.7113 107.7573 107.9902 108.2721 108.4859 108.7716 108.9616 109.0795 109.2514 109.4658 109.6238 110.0587 110.3560 111.5052 111.5355 111.8756 111.9822 112.1192 112.3204 112.5989 112.6041 112.6903 112.7171 112.7667 112.7820 112.8595 113.4172 114.0141 114.0917 114.1114 114.1937 114.3546 114.4029 114.5584 114.8413 115.1947 115.8193 115.9735 116.4280 116.4773 116.7247 116.8337 117.0651 117.0927 117.1081 117.2888 117.3421 117.4176 117.4324 117.8512 118.0175 118.3616 118.4022 118.4886 118.5141 118.5936 118.6059 118.7889 118.9328 119.1471 119.5131 119.6091 119.6680 120.2436 120.4914 120.5179 120.6162 121.0534 121.2750 121.5161 122.5419 122.6025 123.0692 124.3184 124.3684 124.8354 124.8747 125.1338 125.2970 125.4262 125.5832 125.9847 126.1312 126.2037 126.3325 126.4363 126.4805 126.6686 126.7798 126.9050 126.9685 128.2819 128.3860 129.9239 129.9917 130.2557 130.7537 130.9225 131.1909 131.3176 131.5130 131.5354 131.6423 131.8315 132.2661 132.6652 132.6880 132.8426 132.8988 133.0380 133.2242 134.3872 134.4106 136.5422 136.5717 136.6648 136.6821 137.3771 137.3906 137.3988 137.5566 138.3047 138.3572 138.4435 138.5208 138.6236 138.7223 138.7717 138.8977 138.9752 139.1378 139.2480 139.5675 139.6237 139.6882 139.7581 139.8173 141.8354 141.8826 142.2519 142.4875 142.5913 142.8037 143.1280 143.3538 143.8075 143.9064 144.3503 144.5245 145.1074 145.3298 145.7553 145.7862 146.2378 146.2577 146.6715 146.6790 146.7499 146.9560 147.0202 147.1411 147.2440 147.4406 147.5605 147.6013 147.6350 147.7540 147.9148 148.0613 148.1936 148.3080 148.4636 149.0308 149.5403 149.9423 151.1275 151.2625 151.2939 151.3797 151.9127 152.0357 152.3322 152.6756 153.1001 153.1144 153.1784 153.2583 153.2897 153.3297 154.4408 154.4810 154.7635 154.8888 155.1756 155.2137 155.7284 155.8109 155.8913 156.2807 156.6673 156.8974 156.9949 157.2380 159.1963 159.6693 160.3987 160.5383 160.6774 160.7927 161.9776 162.3294 162.5812 162.6503 163.2817 163.3772 166.7130 166.7645 167.1518 167.2580 167.2966 167.8000 169.1715 169.3105 170.6758 170.7124 171.3495 171.6506 172.1182 172.2716 174.8184 175.0355 178.1056 178.7553 178.8987 179.2700 181.2826 182.2991 182.4309 182.9939 183.0414 183.0897 183.8431 183.9049 184.6384 184.9745 185.2472 185.4761 186.3189 186.5348 187.0984 187.1324 187.2940 187.3917 188.6791 188.7066 188.7617 189.1698 189.2635 190.3412 190.3774 190.4928 190.6920 190.8005 190.8619 191.0382 191.2339 192.5188 193.8212 194.9541 195.7898 196.5010 198.0970 198.1320 198.5003 198.5369 198.8341 199.9868 201.2250 201.3266 202.4023 202.4265 204.5113 215.7901 215.8291 229.1347 229.4722 231.0836 231.4784 246.9447 247.0217 247.1357 247.1423 249.3335 258.3815 258.5629 259.1786 264.1859 442.1622 442.4564 520.2801 520.5431 558.7070 614.5174 617.2129 628.2337 629.1030 631.0904 631.6812 634.1419 634.6764 636.5174 636.9976 642.1788 642.1878 642.2552 642.2914 653.7796 654.3457 1200.0117 1200.0393 1201.4702 1201.8143 1207.1468 1207.2864</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">-0.066662 -0.450158 -0.455444 0.770728 0.779416 -0.341951 -0.358580 -0.345167 -0.345134 -0.344955 -0.345849 0.038176 0.037321 0.236589 0.248567 -0.126386 -0.144312 -0.138522 -0.139457 -0.170697 -0.178003 -0.181562 -0.191550 -0.115610 -0.116246 -0.113182 -0.116602 0.147565 0.150598 0.137213 0.137277 0.154432 0.156594 0.154648 0.149952 0.131039 0.111736 0.130098 0.127515 0.111161 0.131440 0.128526 0.111495 0.131424 0.113658 0.129646 0.129213</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">16.0667 16.4502 16.4554 14.2293 14.2206 8.3420 8.3586 8.3452 8.3451 8.3450 8.3458 5.9618 5.9627 5.7634 5.7514 6.1264 6.1443 6.1385 6.1395 6.1707 6.1780 6.1816 6.1915 6.1156 6.1162 6.1132 6.1166 0.8524 0.8494 0.8628 0.8627 0.8456 0.8434 0.8454 0.8500 0.8690 0.8883 0.8699 0.8725 0.8888 0.8686 0.8715 0.8885 0.8686 0.8863 0.8704 0.8708</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">-0.0667 -0.4502 -0.4554 0.7707 0.7794 -0.3420 -0.3586 -0.3452 -0.3451 -0.3450 -0.3458 0.0382 0.0373 0.2366 0.2486 -0.1264 -0.1443 -0.1385 -0.1395 -0.1707 -0.1780 -0.1816 -0.1915 -0.1156 -0.1162 -0.1132 -0.1166 0.1476 0.1506 0.1372 0.1373 0.1544 0.1566 0.1546 0.1500 0.1310 0.1117 0.1301 0.1275 0.1112 0.1314 0.1285 0.1115 0.1314 0.1137 0.1296 0.1292</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.2962 1.9825 1.9836 5.4731 5.4789 2.1120 2.0972 2.0937 2.1010 2.0970 2.1061 3.6997 3.7439 3.7206 3.7016 3.9556 3.9192 3.9754 3.9627 3.9665 4.0318 4.0226 4.0316 3.8348 3.8428 3.8336 3.8418 0.9970 0.9922 1.0132 1.0128 1.0067 1.0050 0.9969 1.0033 0.9902 1.0002 0.9883 0.9846 0.9999 0.9906 0.9855 1.0009 0.9907 0.9992 0.9910 0.9861</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.2962 1.9825 1.9836 5.4731 5.4789 2.1120 2.0972 2.0937 2.1010 2.0970 2.1061 3.6997 3.7439 3.7206 3.7016 3.9556 3.9192 3.9754 3.9627 3.9665 4.0318 4.0226 4.0316 3.8348 3.8428 3.8336 3.8418 0.9970 0.9922 1.0132 1.0128 1.0067 1.0050 0.9969 1.0033 0.9902 1.0002 0.9883 0.9846 0.9999 0.9906 0.9855 1.0009 0.9907 0.9992 0.9910 0.9861</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">0.9380 0.9976 1.8247 1.8150 1.1098 1.1956 1.2105 1.1242 1.2112 1.2018 0.8839 0.8042 0.8616 0.8659 0.8631 0.8629 1.3331 1.3644 1.3232 1.3627 1.3482 1.4106 1.3998 1.3997 1.4640 0.9851 1.4512 0.9838 1.4434 0.9848 1.4423 0.9800 0.9669 0.9687 0.9843 0.9896 0.9761 0.9751 0.9767 0.9749 0.9780 0.9762 0.9756 0.9776 0.9761 0.9772 0.9765 0.9751</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">-0.023613461</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.744914889860</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-1.02740 0.58972 -0.43768 10.78514 -9.49300 1.29214 2.28310 -1.63150 0.65160</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.51188</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.84289</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
