<?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="0.037422"
                        y3="-3.752607"
                        z3="0.266798"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.528359"
                        y3="1.532379"
                        z3="2.2271"/>
                  <atom elementType="S"
                        id="a3"
                        x3="5.351729"
                        y3="1.093129"
                        z3="1.462933"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-4.77663"
                        y3="1.440834"
                        z3="0.330088"/>
                  <atom elementType="P"
                        id="a5"
                        x3="4.883369"
                        y3="0.988416"
                        z3="-0.394081"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.472141"
                        y3="0.023249"
                        z3="-0.380653"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.803193"
                        y3="-0.500277"
                        z3="-1.033117"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.896932"
                        y3="2.406362"
                        z3="-0.579646"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.246163"
                        y3="1.705168"
                        z3="-0.2204"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.502526"
                        y3="1.672103"
                        z3="-0.807524"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.911363"
                        y3="1.572577"
                        z3="-1.455331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.266413"
                        y3="-2.56644"
                        z3="0.094395"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.462368"
                        y3="-2.786263"
                        z3="-0.14196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.386919"
                        y3="-0.794034"
                        z3="-0.168487"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.699594"
                        y3="-1.28266"
                        z3="-0.733053"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.10031"
                        y3="-1.220415"
                        z3="0.402008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.523674"
                        y3="-2.738106"
                        z3="0.752076"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.511155"
                        y3="-3.019392"
                        z3="-0.330701"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.542271"
                        y3="-2.102443"
                        z3="-1.353221"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.149921"
                        y3="-0.327724"
                        z3="0.25428"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.65612"
                        y3="-1.992145"
                        z3="0.453663"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.574241"
                        y3="-2.139149"
                        z3="-0.445709"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.653574"
                        y3="-1.332171"
                        z3="-1.643151"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.656917"
                        y3="3.766383"
                        z3="-0.192575"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.395935"
                        y3="1.184664"
                        z3="0.460747"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.402825"
                        y3="1.862731"
                        z3="0.091052"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.593907"
                        y3="2.807374"
                        z3="-1.195276"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.145548"
                        y3="-0.844354"
                        z3="0.745909"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.468832"
                        y3="-3.266864"
                        z3="1.694401"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.659737"
                        y3="-4.061455"
                        z3="-0.583143"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.727065"
                        y3="-2.148799"
                        z3="-2.063351"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.975971"
                        y3="0.717511"
                        z3="0.469949"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.483645"
                        y3="-1.954417"
                        z3="1.148953"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.540755"
                        y3="-2.495281"
                        z3="-0.777587"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.711079"
                        y3="-0.782226"
                        z3="-2.57321"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.030201"
                        y3="4.200445"
                        z3="-0.96622"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.135631"
                        y3="3.812988"
                        z3="0.762793"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.5883"
                        y3="4.328145"
                        z3="-0.128471"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.482135"
                        y3="1.609825"
                        z3="1.459824"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.260448"
                        y3="1.474523"
                        z3="-0.12974"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.35792"
                        y3="0.097648"
                        z3="0.528855"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.76194"
                        y3="2.61649"
                        z3="-0.358484"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.840807"
                        y3="0.937089"
                        z3="0.214852"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.74265"
                        y3="2.213423"
                        z3="1.064635"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.227963"
                        y3="2.723118"
                        z3="-0.313738"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.211283"
                        y3="3.005191"
                        z3="-2.066358"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.890467"
                        y3="3.628237"
                        z3="-1.061065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 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 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.0374,-3.7526,.2668;-4.5284,1.5324,2.2271;5.3517,1.0931,1.4629;-4.7766,1.4408,.3301;4.8834,.9884,-.3941;-4.4721,.0232,-.3807;4.8032,-.5003,-1.0331;-3.8969,2.4064,-.5796;-6.2462,1.7052,-.2204;3.5025,1.6721,-.8075;5.9114,1.5726,-1.4553;-1.2664,-2.5664,.0944;1.4624,-2.7863,-.142;-3.3869,-.794,-.1685;3.6996,-1.2827,-.7331;-1.1003,-1.2204,.402;2.5237,-2.7381,.7521;-2.5112,-3.0194,-.3307;1.5423,-2.1024,-1.3532;-2.1499,-.3277,.2543;3.6561,-1.9921,.4537;-3.5742,-2.1391,-.4457;2.6536,-1.3322,-1.6432;-3.6569,3.7664,-.1926;-7.3959,1.1847,.4607;2.4028,1.8627,.0911;6.5939,2.8074,-1.1953;-.1455,-.8444,.7459;2.4688,-3.2669,1.6944;-2.6597,-4.0615,-.5831;.7271,-2.1488,-2.0634;-1.976,.7175,.4699;4.4836,-1.9544,1.149;-4.5408,-2.4953,-.7776;2.7111,-.7822,-2.5732;-3.0302,4.2004,-.9662;-3.1356,3.813,.7628;-4.5883,4.3281,-.1285;-7.4821,1.6098,1.4598;-8.2604,1.4745,-.1297;-7.3579,.0976,.5289;1.7619,2.6165,-.3585;1.8408,.9371,.2149;2.7426,2.2134,1.0646;7.228,2.7231,-.3137;7.2113,3.0052,-2.0664;5.8905,3.6282,-1.0611;</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">3359.8089365037 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">6.041e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.491 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">0.238 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.735 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="0.03742158"
                                 y3="-3.75260658"
                                 z3="0.26679767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.52835935"
                                 y3="1.53237872"
                                 z3="2.22710042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="5.35172875"
                                 y3="1.09312897"
                                 z3="1.46293333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-4.77662969"
                                 y3="1.44083429"
                                 z3="0.33008754">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="4.88336864"
                                 y3="0.98841571"
                                 z3="-0.39408102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.47214073"
                                 y3="0.02324901"
                                 z3="-0.38065344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.80319313"
                                 y3="-0.50027653"
                                 z3="-1.03311669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.89693229"
                                 y3="2.40636224"
                                 z3="-0.57964575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.24616281"
                                 y3="1.70516751"
                                 z3="-0.22040009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.50252562"
                                 y3="1.67210311"
                                 z3="-0.80752415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.91136254"
                                 y3="1.57257651"
                                 z3="-1.45533139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.26641316"
                                 y3="-2.56644017"
                                 z3="0.09439488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.46236802"
                                 y3="-2.78626294"
                                 z3="-0.14195988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.3869189"
                                 y3="-0.7940337"
                                 z3="-0.16848687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.69959409"
                                 y3="-1.28265979"
                                 z3="-0.73305265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.10031039"
                                 y3="-1.22041528"
                                 z3="0.40200757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.52367371"
                                 y3="-2.73810555"
                                 z3="0.75207612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.51115465"
                                 y3="-3.01939178"
                                 z3="-0.33070123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.54227086"
                                 y3="-2.10244322"
                                 z3="-1.3532207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.14992119"
                                 y3="-0.32772417"
                                 z3="0.25428015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.65612013"
                                 y3="-1.99214452"
                                 z3="0.45366295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.57424065"
                                 y3="-2.13914906"
                                 z3="-0.44570915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.65357372"
                                 y3="-1.33217113"
                                 z3="-1.64315083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.6569165"
                                 y3="3.76638286"
                                 z3="-0.19257458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.39593546"
                                 y3="1.18466406"
                                 z3="0.46074723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.40282466"
                                 y3="1.86273124"
                                 z3="0.09105155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.5939071"
                                 y3="2.8073737"
                                 z3="-1.19527566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.14554792"
                                 y3="-0.84435377"
                                 z3="0.74590868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.46883219"
                                 y3="-3.26686427"
                                 z3="1.69440127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.65973672"
                                 y3="-4.06145514"
                                 z3="-0.58314327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.72706492"
                                 y3="-2.14879879"
                                 z3="-2.06335083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.97597091"
                                 y3="0.71751142"
                                 z3="0.46994914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.48364543"
                                 y3="-1.95441678"
                                 z3="1.14895268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.54075529"
                                 y3="-2.49528077"
                                 z3="-0.77758733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.71107852"
                                 y3="-0.78222646"
                                 z3="-2.57321003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.03020124"
                                 y3="4.20044464"
                                 z3="-0.96622041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.1356306"
                                 y3="3.81298778"
                                 z3="0.7627927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.58829999"
                                 y3="4.32814479"
                                 z3="-0.1284714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.48213486"
                                 y3="1.60982454"
                                 z3="1.45982445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.26044752"
                                 y3="1.47452287"
                                 z3="-0.12973968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.35792003"
                                 y3="0.09764798"
                                 z3="0.52885522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.76193964"
                                 y3="2.6164903"
                                 z3="-0.35848431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.84080693"
                                 y3="0.93708907"
                                 z3="0.21485173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.74265041"
                                 y3="2.21342331"
                                 z3="1.06463472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.22796283"
                                 y3="2.72311775"
                                 z3="-0.31373838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.21128307"
                                 y3="3.00519108"
                                 z3="-2.06635816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.89046721"
                                 y3="3.6282369"
                                 z3="-1.06106539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 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 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O6P2S3">
                           <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3101219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.0374,-3.7526,.2668;-4.5284,1.5324,2.2271;5.3517,1.0931,1.4629;-4.7766,1.4408,.3301;4.8834,.9884,-.3941;-4.4721,.0232,-.3807;4.8032,-.5003,-1.0331;-3.8969,2.4064,-.5796;-6.2462,1.7052,-.2204;3.5025,1.6721,-.8075;5.9114,1.5726,-1.4553;-1.2664,-2.5664,.0944;1.4624,-2.7863,-.142;-3.3869,-.794,-.1685;3.6996,-1.2827,-.7331;-1.1003,-1.2204,.402;2.5237,-2.7381,.7521;-2.5112,-3.0194,-.3307;1.5423,-2.1024,-1.3532;-2.1499,-.3277,.2543;3.6561,-1.9921,.4537;-3.5742,-2.1391,-.4457;2.6536,-1.3322,-1.6432;-3.6569,3.7664,-.1926;-7.3959,1.1847,.4607;2.4028,1.8627,.0911;6.5939,2.8074,-1.1953;-.1455,-.8444,.7459;2.4688,-3.2669,1.6944;-2.6597,-4.0615,-.5831;.7271,-2.1488,-2.0634;-1.976,.7175,.4699;4.4836,-1.9544,1.149;-4.5408,-2.4953,-.7776;2.7111,-.7822,-2.5732;-3.0302,4.2004,-.9662;-3.1356,3.813,.7628;-4.5883,4.3281,-.1285;-7.4821,1.6098,1.4598;-8.2604,1.4745,-.1297;-7.3579,.0976,.5289;1.7619,2.6165,-.3585;1.8408,.9371,.2149;2.7427,2.2134,1.0646;7.228,2.7231,-.3137;7.2113,3.0052,-2.0664;5.8905,3.6282,-1.0611;</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="0.037422"
                        y3="-3.752607"
                        z3="0.266798"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.528359"
                        y3="1.532379"
                        z3="2.2271"/>
                  <atom elementType="S"
                        id="a3"
                        x3="5.351729"
                        y3="1.093129"
                        z3="1.462933"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-4.77663"
                        y3="1.440834"
                        z3="0.330088"/>
                  <atom elementType="P"
                        id="a5"
                        x3="4.883369"
                        y3="0.988416"
                        z3="-0.394081"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.472141"
                        y3="0.023249"
                        z3="-0.380653"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.803193"
                        y3="-0.500277"
                        z3="-1.033117"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.896932"
                        y3="2.406362"
                        z3="-0.579646"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.246163"
                        y3="1.705168"
                        z3="-0.2204"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.502526"
                        y3="1.672103"
                        z3="-0.807524"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.911363"
                        y3="1.572577"
                        z3="-1.455331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.266413"
                        y3="-2.56644"
                        z3="0.094395"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.462368"
                        y3="-2.786263"
                        z3="-0.14196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.386919"
                        y3="-0.794034"
                        z3="-0.168487"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.699594"
                        y3="-1.28266"
                        z3="-0.733053"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.10031"
                        y3="-1.220415"
                        z3="0.402008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.523674"
                        y3="-2.738106"
                        z3="0.752076"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.511155"
                        y3="-3.019392"
                        z3="-0.330701"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.542271"
                        y3="-2.102443"
                        z3="-1.353221"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.149921"
                        y3="-0.327724"
                        z3="0.25428"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.65612"
                        y3="-1.992145"
                        z3="0.453663"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.574241"
                        y3="-2.139149"
                        z3="-0.445709"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.653574"
                        y3="-1.332171"
                        z3="-1.643151"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.656917"
                        y3="3.766383"
                        z3="-0.192575"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.395935"
                        y3="1.184664"
                        z3="0.460747"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.402825"
                        y3="1.862731"
                        z3="0.091052"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.593907"
                        y3="2.807374"
                        z3="-1.195276"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.145548"
                        y3="-0.844354"
                        z3="0.745909"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.468832"
                        y3="-3.266864"
                        z3="1.694401"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.659737"
                        y3="-4.061455"
                        z3="-0.583143"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.727065"
                        y3="-2.148799"
                        z3="-2.063351"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.975971"
                        y3="0.717511"
                        z3="0.469949"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.483645"
                        y3="-1.954417"
                        z3="1.148953"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.540755"
                        y3="-2.495281"
                        z3="-0.777587"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.711079"
                        y3="-0.782226"
                        z3="-2.57321"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.030201"
                        y3="4.200445"
                        z3="-0.96622"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.135631"
                        y3="3.812988"
                        z3="0.762793"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.5883"
                        y3="4.328145"
                        z3="-0.128471"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.482135"
                        y3="1.609825"
                        z3="1.459824"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.260448"
                        y3="1.474523"
                        z3="-0.12974"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.35792"
                        y3="0.097648"
                        z3="0.528855"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.76194"
                        y3="2.61649"
                        z3="-0.358484"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.840807"
                        y3="0.937089"
                        z3="0.214852"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.74265"
                        y3="2.213423"
                        z3="1.064635"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.227963"
                        y3="2.723118"
                        z3="-0.313738"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.211283"
                        y3="3.005191"
                        z3="-2.066358"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.890467"
                        y3="3.628237"
                        z3="-1.061065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 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 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.0374,-3.7526,.2668;-4.5284,1.5324,2.2271;5.3517,1.0931,1.4629;-4.7766,1.4408,.3301;4.8834,.9884,-.3941;-4.4721,.0232,-.3807;4.8032,-.5003,-1.0331;-3.8969,2.4064,-.5796;-6.2462,1.7052,-.2204;3.5025,1.6721,-.8075;5.9114,1.5726,-1.4553;-1.2664,-2.5664,.0944;1.4624,-2.7863,-.142;-3.3869,-.794,-.1685;3.6996,-1.2827,-.7331;-1.1003,-1.2204,.402;2.5237,-2.7381,.7521;-2.5112,-3.0194,-.3307;1.5423,-2.1024,-1.3532;-2.1499,-.3277,.2543;3.6561,-1.9921,.4537;-3.5742,-2.1391,-.4457;2.6536,-1.3322,-1.6432;-3.6569,3.7664,-.1926;-7.3959,1.1847,.4607;2.4028,1.8627,.0911;6.5939,2.8074,-1.1953;-.1455,-.8444,.7459;2.4688,-3.2669,1.6944;-2.6597,-4.0615,-.5831;.7271,-2.1488,-2.0634;-1.976,.7175,.4699;4.4836,-1.9544,1.149;-4.5408,-2.4953,-.7776;2.7111,-.7822,-2.5732;-3.0302,4.2004,-.9662;-3.1356,3.813,.7628;-4.5883,4.3281,-.1285;-7.4821,1.6098,1.4598;-8.2604,1.4745,-.1297;-7.3579,.0976,.5289;1.7619,2.6165,-.3585;1.8408,.9371,.2149;2.7426,2.2134,1.0646;7.228,2.7231,-.3137;7.2113,3.0052,-2.0664;5.8905,3.6282,-1.0611;</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">2719</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3165.3754</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1686.0898</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">-2950.71810390</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3359.80893650</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6310.52704041</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10750.27529616</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4439.74825575</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03590005</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.28584518</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.56774127</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00276981</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">121.000039719561</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">121.000039719561</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">242.000079439122</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.753785996679</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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28.6511 28.7165 28.8071 28.9199 29.0748 29.1333 29.3511 29.3665 29.4514 29.5852 29.6523 29.7711 29.9805 30.1587 30.2195 30.2902 30.4473 30.6510 30.8166 30.8804 31.1106 31.1379 31.2327 31.3945 31.6075 31.6585 31.7709 31.9202 32.0060 32.2107 32.4489 32.5005 32.6260 32.6788 32.8400 32.9634 33.3805 33.4779 33.6861 33.8718 34.1133 34.1765 34.6511 34.7552 34.8862 34.9593 35.1199 35.3079 35.3806 35.5881 35.6684 35.9033 35.9387 35.9904 36.1932 36.5195 36.5705 36.6784 36.7905 37.0355 37.0846 37.2606 37.3682 37.4904 37.7165 37.9344 38.0952 38.2700 38.3858 38.5122 38.6710 38.8969 39.0044 39.0561 39.2337 39.3530 39.3960 39.5748 39.6448 39.7669 39.9729 40.1573 40.1921 40.4242 40.5397 40.6201 40.8112 40.9867 41.0588 41.1954 41.2356 41.3307 41.4105 41.5001 41.5602 41.6259 41.7987 41.8160 42.0486 42.1837 42.2644 42.3776 42.5094 42.6815 42.8371 42.9056 43.1413 43.1990 43.3558 43.5163 43.5763 43.6650 43.7599 43.8169 43.9639 44.0485 44.1871 44.2727 44.3905 44.5548 44.6080 44.6864 44.8005 44.9099 44.9175 45.1112 45.1596 45.2491 45.3407 45.4077 45.5887 45.7460 46.0355 46.0638 46.1769 46.3314 46.5254 46.7473 46.8917 46.9712 47.0670 47.1936 47.3144 47.5592 47.6603 47.8292 48.1567 48.2191 48.2696 48.4992 48.5851 48.7065 48.8749 49.0320 49.0853 49.2146 49.4341 49.5871 49.8276 49.9054 49.9702 50.1642 50.3427 50.3835 50.6489 50.7126 50.8435 51.0599 51.3685 51.6025 51.9720 52.0047 52.3181 52.3771 52.5679 52.8710 52.9718 53.1804 53.2464 53.5591 53.7672 53.9415 54.0134 54.2256 54.3583 54.4327 54.5636 54.6905 54.7186 54.8778 55.0657 55.1200 55.3877 55.4961 55.5624 55.7031 55.9297 56.0645 56.1266 56.4038 56.5567 56.8768 57.0062 57.0278 57.3557 57.4946 57.5933 57.8572 58.0373 58.0969 58.5114 58.6633 58.9320 59.0605 59.1835 59.6943 59.7761 60.0593 60.3217 60.6642 60.8191 60.9180 61.2465 61.4519 61.6729 61.8994 62.0394 62.2952 62.5193 62.6179 62.8199 62.9924 63.0370 63.2239 63.3679 63.4240 63.6955 63.8028 64.1020 64.2830 64.5738 64.6728 64.8120 65.0030 65.0932 65.1291 65.3956 65.7003 65.7877 66.1845 66.4165 66.5702 66.8263 66.9611 67.0661 67.7016 68.2617 68.4097 68.6463 68.8132 69.2848 69.4889 69.6192 69.8469 70.0358 70.7244 71.1566 71.5019 71.7869 71.8418 72.0424 72.2375 72.3279 72.4279 72.5026 72.8164 72.8653 72.9754 73.3439 73.3864 74.0243 74.2573 74.4741 74.8880 75.1749 75.3748 75.4521 75.5827 75.8335 75.8543 76.1673 76.4292 76.6532 76.7190 76.9261 76.9890 77.2180 77.3975 77.4510 77.4612 77.6722 77.8169 77.9638 77.9955 78.2560 78.4042 78.5312 78.8877 78.9455 78.9667 79.0033 79.0616 79.2434 79.3520 79.5133 79.6632 79.7324 79.9344 80.1863 80.2199 80.5181 80.5491 80.7284 80.9710 81.1033 81.1860 81.4309 81.6452 81.7550 81.8825 82.0164 82.1706 82.2276 82.2595 82.3706 82.4069 82.5354 82.6115 82.7990 82.9205 83.0783 83.2675 83.3356 83.5249 83.7631 83.7994 84.0143 84.1402 84.2300 84.3026 84.3434 84.5366 84.6569 84.7969 85.0458 85.2365 85.3286 85.5325 85.5896 85.6600 85.7633 85.8767 86.0674 86.1645 86.4278 86.6857 86.8831 87.1496 87.4525 87.6558 87.7432 87.9692 88.3168 88.3497 88.4062 88.5860 88.6946 88.8503 89.1236 89.2056 89.3631 89.4365 89.5231 89.7015 89.7563 90.0433 90.1844 90.4594 90.5337 90.7965 90.9211 90.9870 91.2398 91.6332 91.7750 91.8984 92.1846 92.6641 92.7296 92.7594 92.9110 92.9614 92.9980 93.0292 93.1745 93.1842 93.3357 93.5576 93.6700 93.8117 94.0913 94.3152 94.4259 94.4793 94.6861 94.8485 95.2925 95.6485 95.9928 96.0663 96.2772 96.4735 96.6055 96.6421 96.7611 96.9560 97.1062 97.1137 97.2322 97.4022 97.4355 97.4986 97.6045 97.7126 97.8771 98.0062 98.2029 98.4641 98.6261 98.9002 99.0675 99.3890 99.4063 99.5743 99.9572 100.1865 100.4165 100.5484 100.6188 100.7106 100.8052 100.9361 101.1163 101.2779 101.4190 101.5880 101.7044 101.9071 102.2996 102.3868 102.3981 102.9003 102.9713 103.1395 103.3612 103.4226 103.7087 103.8776 104.3461 104.4723 104.8523 104.9782 105.2051 105.5179 105.5547 105.7467 105.9135 106.0337 106.2703 106.4332 106.4431 106.4761 106.6326 106.8415 106.9856 107.0626 107.1676 107.3863 107.5700 107.6762 107.7068 107.8004 107.8253 108.0576 108.3403 108.5271 108.7361 108.9187 109.0673 109.2599 109.5937 109.7770 109.9237 110.0157 110.6010 111.5055 111.5979 111.9042 112.0769 112.4651 112.6111 112.6327 112.7216 112.7709 112.8035 113.0383 113.2401 113.3364 113.4824 114.0705 114.1277 114.1851 114.2128 114.5395 114.7365 115.0430 115.2272 115.3334 115.8904 116.3016 116.4318 116.8168 116.9264 117.0485 117.0862 117.1226 117.3127 117.4686 117.6322 117.8496 117.8815 118.1522 118.2245 118.3348 118.4876 118.5365 118.5619 118.6176 118.7045 119.1930 119.2231 119.4341 119.7868 119.8450 120.0745 120.2428 120.5742 120.7315 121.1069 121.1678 121.7245 121.8340 122.5290 122.8682 123.3218 124.4186 124.5847 124.8271 124.9888 125.3004 125.5141 125.5681 125.7113 126.0644 126.2427 126.3295 126.3708 126.4924 126.5698 126.6971 126.8663 126.9614 127.7092 128.1104 129.5535 129.8989 130.2686 130.4040 130.7953 131.0823 131.1093 131.3903 131.4877 131.7417 131.9650 132.0891 132.4064 132.6782 132.7473 132.8296 133.0443 133.2694 134.0674 134.5799 134.9772 136.5795 136.5876 136.7681 137.0113 137.3156 137.4537 137.6143 137.6568 138.3101 138.4006 138.4351 138.4778 138.6059 138.7724 138.7836 138.9134 139.1559 139.1690 139.4138 139.5726 139.7009 139.9352 139.9909 140.5068 141.8082 141.9343 142.0205 142.4823 142.7147 142.7967 143.0671 143.1528 143.6863 143.9703 144.2736 144.7077 145.0495 145.2530 145.7694 145.8075 146.2426 146.3989 146.6633 146.8600 146.8985 147.0425 147.0477 147.1599 147.2366 147.4114 147.4962 147.6208 147.7430 147.9335 148.0224 148.0855 148.2791 148.4673 148.6049 149.1335 149.6131 150.2856 150.8721 150.9846 151.2535 151.7496 151.8825 152.1880 152.5416 153.0255 153.1318 153.2025 153.2800 153.3653 153.3865 153.9952 154.4721 154.5155 154.8249 154.9182 155.1773 155.3422 155.5270 155.7532 155.9344 156.5030 156.6202 156.9583 156.9847 157.7433 159.0473 159.6072 160.1028 160.3631 160.8852 161.3733 162.3310 162.4915 162.5915 162.6469 162.9658 163.5633 165.9937 166.8137 166.8712 167.2401 167.3758 167.8505 168.2520 169.7422 170.6831 170.9551 171.3321 171.7863 171.9548 173.0448 174.9578 175.2360 177.4545 178.5272 179.0808 179.7200 181.0973 181.8706 182.3820 182.7590 183.1896 183.7022 183.8578 184.0237 184.1277 184.1728 185.1728 186.2654 186.3445 186.5789 186.7056 187.2149 187.3618 188.1499 188.4664 188.7224 188.9330 188.9648 189.4700 189.8737 190.0585 190.3704 190.5217 190.8256 190.9408 191.2376 191.7893 192.3748 194.4885 195.0800 196.2943 196.9881 197.1154 197.7491 197.8632 198.5576 199.4680 199.8471 200.8088 202.2294 202.5050 203.1453 204.5500 215.9576 216.3012 228.9708 229.2064 231.4040 231.9284 246.7267 246.7791 247.4155 247.5114 248.5545 258.7507 258.7590 259.2141 264.3473 442.6250 443.7451 519.5076 520.2271 559.6349 615.4727 618.6210 628.1547 629.7012 631.2142 631.5045 634.2381 634.7848 636.7843 637.1112 642.0739 642.1428 642.3679 642.7904 653.9864 654.3789 1200.0492 1200.4419 1201.2552 1201.7777 1206.6483 1207.8661</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">-0.045146 -0.448756 -0.452439 0.761216 0.762743 -0.318803 -0.355247 -0.344324 -0.346975 -0.341021 -0.346045 0.018866 0.051773 0.261777 0.222188 -0.168583 -0.148491 -0.127312 -0.149651 -0.174428 -0.157197 -0.201666 -0.168963 -0.114339 -0.117397 -0.073980 -0.120339 0.163522 0.138346 0.136036 0.154124 0.130635 0.149911 0.150487 0.154812 0.131872 0.111941 0.131038 0.113303 0.131608 0.126532 0.133005 0.099141 0.111427 0.115345 0.131697 0.127758</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">16.0451 16.4488 16.4524 14.2388 14.2373 8.3188 8.3552 8.3443 8.3470 8.3410 8.3460 5.9811 5.9482 5.7382 5.7778 6.1686 6.1485 6.1273 6.1497 6.1744 6.1572 6.2017 6.1690 6.1143 6.1174 6.0740 6.1203 0.8365 0.8617 0.8640 0.8459 0.8694 0.8501 0.8495 0.8452 0.8681 0.8881 0.8690 0.8867 0.8684 0.8735 0.8670 0.9009 0.8886 0.8847 0.8683 0.8722</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">16.0000 16.0000 16.0000 15.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="47">-0.0451 -0.4488 -0.4524 0.7612 0.7627 -0.3188 -0.3552 -0.3443 -0.3470 -0.3410 -0.3460 0.0189 0.0518 0.2618 0.2222 -0.1686 -0.1485 -0.1273 -0.1497 -0.1744 -0.1572 -0.2017 -0.1690 -0.1143 -0.1174 -0.0740 -0.1203 0.1635 0.1383 0.1360 0.1541 0.1306 0.1499 0.1505 0.1548 0.1319 0.1119 0.1310 0.1133 0.1316 0.1265 0.1330 0.0991 0.1114 0.1153 0.1317 0.1278</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3553 1.9836 1.9891 5.4868 5.4907 2.1528 2.0953 2.0807 2.1011 2.0745 2.1133 3.7883 3.7084 3.7346 3.7054 3.9612 4.0163 3.9576 3.9209 3.9548 4.0054 4.0133 3.9574 3.8327 3.8414 3.8212 3.8399 0.9823 1.0134 1.0102 0.9915 1.0241 1.0056 1.0027 1.0003 0.9907 0.9993 0.9888 0.9983 0.9911 0.9859 0.9915 0.9888 1.0098 0.9990 0.9913 0.9851</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3553 1.9836 1.9891 5.4868 5.4907 2.1528 2.0953 2.0807 2.1011 2.0745 2.1133 3.7883 3.7084 3.7346 3.7054 3.9612 4.0163 3.9576 3.9209 3.9548 4.0054 4.0133 3.9574 3.8327 3.8414 3.8212 3.8399 0.9823 1.0134 1.0102 0.9915 1.0241 1.0056 1.0027 1.0003 0.9907 0.9993 0.9888 0.9983 0.9911 0.9859 0.9915 0.9888 1.0098 0.9990 0.9913 0.9851</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="48">1.0461 0.9696 1.8286 1.8321 1.1204 1.1841 1.2131 1.1224 1.1753 1.2293 0.9591 0.8169 0.8581 0.8631 0.8531 0.8645 1.3302 1.3480 1.3827 1.3121 1.3456 1.3792 1.3976 1.3711 1.4681 0.9727 1.4460 0.9781 1.4745 0.9849 1.4314 0.9891 0.9578 0.9800 0.9887 0.9955 0.9756 0.9760 0.9764 0.9798 0.9759 0.9738 0.9763 0.9794 0.9782 0.9808 0.9759 0.9736</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 11 0 12 1 3 2 4 3 5 3 7 3 8 4 6 4 9 4 10 5 13 6 14 7 23 8 24 9 25 10 26 11 15 11 17 12 16 12 18 13 19 13 21 14 20 14 22 15 19 15 27 16 20 16 28 17 21 17 29 18 22 18 30 19 31 20 32 21 33 22 34 23 35 23 36 23 37 24 38 24 39 24 40 25 41 25 42 25 43 26 44 26 45 26 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024631764</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.742735667538</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-6.30619 4.94322 -1.36297 12.33132 -10.57020 1.76113 -3.08851 1.81792 -1.27059</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.56392</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.51695</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
