<?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="-0.068793"
                        y3="-2.988329"
                        z3="-1.062569"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.346632"
                        y3="-0.209236"
                        z3="-1.011169"/>
                  <atom elementType="S"
                        id="a3"
                        x3="7.498205"
                        y3="0.96033"
                        z3="0.675413"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.670325"
                        y3="0.958921"
                        z3="0.346158"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.619484"
                        y3="0.761709"
                        z3="0.372751"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.062144"
                        y3="1.105282"
                        z3="0.425639"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.108752"
                        y3="-0.730084"
                        z3="0.7215"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.990875"
                        y3="0.605214"
                        z3="1.864453"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.101898"
                        y3="2.48898"
                        z3="0.279952"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.625264"
                        y3="1.634952"
                        z3="1.258616"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.084166"
                        y3="1.063477"
                        z3="-1.100419"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.259411"
                        y3="-1.760553"
                        z3="-0.604966"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.44416"
                        y3="-2.241931"
                        z3="-0.521823"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.167836"
                        y3="0.117832"
                        z3="0.08131"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.87526"
                        y3="-1.206067"
                        z3="0.298797"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.220077"
                        y3="-0.488045"
                        z3="-1.169043"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.534041"
                        y3="-1.527717"
                        z3="0.669613"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.264022"
                        y3="-2.084382"
                        z3="0.297817"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.584214"
                        y3="-2.438482"
                        z3="-1.293901"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.171019"
                        y3="0.454653"
                        z3="-0.823222"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.747828"
                        y3="-0.998772"
                        z3="1.077382"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.227769"
                        y3="-1.147115"
                        z3="0.642029"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.804373"
                        y3="-1.925821"
                        z3="-0.881257"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.333938"
                        y3="0.316439"
                        z3="2.27438"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.179886"
                        y3="3.181231"
                        z3="-0.972162"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.776369"
                        y3="3.057707"
                        z3="1.341725"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.860096"
                        y3="0.728394"
                        z3="-2.257528"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.44782"
                        y3="-0.228769"
                        z3="-1.881304"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.659471"
                        y3="-1.377476"
                        z3="1.288958"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.296113"
                        y3="-3.067306"
                        z3="0.748588"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.527192"
                        y3="-2.982709"
                        z3="-2.227769"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.14442"
                        y3="1.445761"
                        z3="-1.257108"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.813369"
                        y3="-0.450609"
                        z3="2.007779"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.993835"
                        y3="-1.403787"
                        z3="1.361938"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.691573"
                        y3="-2.083679"
                        z3="-1.480813"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.296836"
                        y3="0.123068"
                        z3="3.342651"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.716673"
                        y3="-0.565296"
                        z3="1.761137"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.994364"
                        y3="1.162597"
                        z3="2.087238"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.222616"
                        y3="3.167778"
                        z3="-1.493488"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.948161"
                        y3="2.745356"
                        z3="-1.609434"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.444191"
                        y3="4.209129"
                        z3="-0.739818"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.0018"
                        y3="3.41305"
                        z3="2.01544"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.753315"
                        y3="3.321807"
                        z3="1.746249"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.645965"
                        y3="3.526286"
                        z3="0.366714"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.747741"
                        y3="1.355794"
                        z3="-2.319809"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.1575"
                        y3="-0.319347"
                        z3="-2.255659"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.224622"
                        y3="0.915329"
                        z3="-3.118129"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a44" 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:-.0688,-2.9883,-1.0626;-6.3466,-.2092,-1.0112;7.4982,.9603,.6754;-5.6703,.9589,.3462;5.6195,.7617,.3728;-4.0621,1.1053,.4256;5.1088,-.7301,.7215;-5.9909,.6052,1.8645;-6.1019,2.489,.28;4.6253,1.635,1.2586;5.0842,1.0635,-1.1004;-1.2594,-1.7606,-.605;1.4442,-2.2419,-.5218;-3.1678,.1178,.0813;3.8753,-1.2061,.2988;-1.2201,-.488,-1.169;1.534,-1.5277,.6696;-2.264,-2.0844,.2978;2.5842,-2.4385,-1.2939;-2.171,.4547,-.8232;2.7478,-.9988,1.0774;-3.2278,-1.1471,.642;3.8044,-1.9258,-.8813;-7.3339,.3164,2.2744;-6.1799,3.1812,-.9722;4.7764,3.0577,1.3417;5.8601,.7284,-2.2575;-.4478,-.2288,-1.8813;.6595,-1.3775,1.289;-2.2961,-3.0673,.7486;2.5272,-2.9827,-2.2278;-2.1444,1.4458,-1.2571;2.8134,-.4506,2.0078;-3.9938,-1.4038,1.3619;4.6916,-2.0837,-1.4808;-7.2968,.1231,3.3427;-7.7167,-.5653,1.7611;-7.9944,1.1626,2.0872;-5.2226,3.1678,-1.4935;-6.9482,2.7454,-1.6094;-6.4442,4.2091,-.7398;4.0018,3.4131,2.0154;5.7533,3.3218,1.7462;4.646,3.5263,.3667;6.7477,1.3558,-2.3198;6.1575,-.3193,-2.2557;5.2246,.9153,-3.1181;</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">3274.6785814834 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">6.042e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.479 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">0.234 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.719 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="-0.06879348"
                                 y3="-2.98832941"
                                 z3="-1.06256897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.34663202"
                                 y3="-0.20923616"
                                 z3="-1.01116861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="7.49820459"
                                 y3="0.96032997"
                                 z3="0.67541334">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-5.67032515"
                                 y3="0.95892117"
                                 z3="0.34615789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="5.61948437"
                                 y3="0.76170938"
                                 z3="0.37275056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.06214352"
                                 y3="1.10528206"
                                 z3="0.42563851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.1087523"
                                 y3="-0.73008358"
                                 z3="0.72150012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.99087545"
                                 y3="0.60521365"
                                 z3="1.86445309">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.10189751"
                                 y3="2.48898045"
                                 z3="0.27995238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.62526411"
                                 y3="1.6349519"
                                 z3="1.25861609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.08416647"
                                 y3="1.06347689"
                                 z3="-1.10041887">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.25941111"
                                 y3="-1.76055272"
                                 z3="-0.60496566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.44416045"
                                 y3="-2.24193107"
                                 z3="-0.52182329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.16783609"
                                 y3="0.11783176"
                                 z3="0.08131002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.87526049"
                                 y3="-1.20606703"
                                 z3="0.29879734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.22007732"
                                 y3="-0.488045"
                                 z3="-1.16904322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.534041"
                                 y3="-1.52771718"
                                 z3="0.6696134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2640222"
                                 y3="-2.08438157"
                                 z3="0.29781717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.58421392"
                                 y3="-2.43848172"
                                 z3="-1.29390127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.17101865"
                                 y3="0.45465336"
                                 z3="-0.82322168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.74782813"
                                 y3="-0.9987715"
                                 z3="1.07738157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.22776886"
                                 y3="-1.14711459"
                                 z3="0.64202899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.8043732"
                                 y3="-1.92582075"
                                 z3="-0.88125674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.33393827"
                                 y3="0.31643856"
                                 z3="2.27438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.17988594"
                                 y3="3.18123076"
                                 z3="-0.9721621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.77636856"
                                 y3="3.05770729"
                                 z3="1.34172492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.86009569"
                                 y3="0.72839357"
                                 z3="-2.25752798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.44781987"
                                 y3="-0.22876858"
                                 z3="-1.88130441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.65947057"
                                 y3="-1.37747632"
                                 z3="1.28895838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.29611339"
                                 y3="-3.0673063"
                                 z3="0.74858801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.52719179"
                                 y3="-2.98270936"
                                 z3="-2.22776858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.14441975"
                                 y3="1.44576083"
                                 z3="-1.25710772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.81336913"
                                 y3="-0.45060851"
                                 z3="2.00777851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.99383481"
                                 y3="-1.40378708"
                                 z3="1.36193761">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.69157327"
                                 y3="-2.08367925"
                                 z3="-1.48081332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.29683556"
                                 y3="0.12306806"
                                 z3="3.34265064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.71667279"
                                 y3="-0.5652964"
                                 z3="1.76113713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.99436448"
                                 y3="1.16259733"
                                 z3="2.08723755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.22261631"
                                 y3="3.16777848"
                                 z3="-1.49348811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.94816141"
                                 y3="2.74535563"
                                 z3="-1.60943355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.44419117"
                                 y3="4.20912885"
                                 z3="-0.73981803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.00180016"
                                 y3="3.41304983"
                                 z3="2.01544001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.75331505"
                                 y3="3.32180663"
                                 z3="1.74624905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.64596539"
                                 y3="3.5262863"
                                 z3="0.36671444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.7477407"
                                 y3="1.35579388"
                                 z3="-2.3198088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.15750033"
                                 y3="-0.31934655"
                                 z3="-2.25565902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.22462166"
                                 y3="0.91532873"
                                 z3="-3.11812881">
                              <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 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a44" 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:-.0688,-2.9883,-1.0626;-6.3466,-.2092,-1.0112;7.4982,.9603,.6754;-5.6703,.9589,.3462;5.6195,.7617,.3728;-4.0621,1.1053,.4256;5.1088,-.7301,.7215;-5.9909,.6052,1.8645;-6.1019,2.489,.28;4.6253,1.635,1.2586;5.0842,1.0635,-1.1004;-1.2594,-1.7606,-.605;1.4442,-2.2419,-.5218;-3.1678,.1178,.0813;3.8753,-1.2061,.2988;-1.2201,-.488,-1.169;1.534,-1.5277,.6696;-2.264,-2.0844,.2978;2.5842,-2.4385,-1.2939;-2.171,.4547,-.8232;2.7478,-.9988,1.0774;-3.2278,-1.1471,.642;3.8044,-1.9258,-.8813;-7.3339,.3164,2.2744;-6.1799,3.1812,-.9722;4.7764,3.0577,1.3417;5.8601,.7284,-2.2575;-.4478,-.2288,-1.8813;.6595,-1.3775,1.289;-2.2961,-3.0673,.7486;2.5272,-2.9827,-2.2278;-2.1444,1.4458,-1.2571;2.8134,-.4506,2.0078;-3.9938,-1.4038,1.3619;4.6916,-2.0837,-1.4808;-7.2968,.1231,3.3427;-7.7167,-.5653,1.7611;-7.9944,1.1626,2.0872;-5.2226,3.1678,-1.4935;-6.9482,2.7454,-1.6094;-6.4442,4.2091,-.7398;4.0018,3.413,2.0154;5.7533,3.3218,1.7462;4.646,3.5263,.3667;6.7477,1.3558,-2.3198;6.1575,-.3193,-2.2557;5.2246,.9153,-3.1181;</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="-0.068793"
                        y3="-2.988329"
                        z3="-1.062569"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.346632"
                        y3="-0.209236"
                        z3="-1.011169"/>
                  <atom elementType="S"
                        id="a3"
                        x3="7.498205"
                        y3="0.96033"
                        z3="0.675413"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.670325"
                        y3="0.958921"
                        z3="0.346158"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.619484"
                        y3="0.761709"
                        z3="0.372751"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.062144"
                        y3="1.105282"
                        z3="0.425639"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.108752"
                        y3="-0.730084"
                        z3="0.7215"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.990875"
                        y3="0.605214"
                        z3="1.864453"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.101898"
                        y3="2.48898"
                        z3="0.279952"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.625264"
                        y3="1.634952"
                        z3="1.258616"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.084166"
                        y3="1.063477"
                        z3="-1.100419"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.259411"
                        y3="-1.760553"
                        z3="-0.604966"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.44416"
                        y3="-2.241931"
                        z3="-0.521823"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.167836"
                        y3="0.117832"
                        z3="0.08131"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.87526"
                        y3="-1.206067"
                        z3="0.298797"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.220077"
                        y3="-0.488045"
                        z3="-1.169043"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.534041"
                        y3="-1.527717"
                        z3="0.669613"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.264022"
                        y3="-2.084382"
                        z3="0.297817"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.584214"
                        y3="-2.438482"
                        z3="-1.293901"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.171019"
                        y3="0.454653"
                        z3="-0.823222"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.747828"
                        y3="-0.998772"
                        z3="1.077382"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.227769"
                        y3="-1.147115"
                        z3="0.642029"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.804373"
                        y3="-1.925821"
                        z3="-0.881257"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.333938"
                        y3="0.316439"
                        z3="2.27438"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.179886"
                        y3="3.181231"
                        z3="-0.972162"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.776369"
                        y3="3.057707"
                        z3="1.341725"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.860096"
                        y3="0.728394"
                        z3="-2.257528"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.44782"
                        y3="-0.228769"
                        z3="-1.881304"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.659471"
                        y3="-1.377476"
                        z3="1.288958"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.296113"
                        y3="-3.067306"
                        z3="0.748588"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.527192"
                        y3="-2.982709"
                        z3="-2.227769"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.14442"
                        y3="1.445761"
                        z3="-1.257108"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.813369"
                        y3="-0.450609"
                        z3="2.007779"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.993835"
                        y3="-1.403787"
                        z3="1.361938"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.691573"
                        y3="-2.083679"
                        z3="-1.480813"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.296836"
                        y3="0.123068"
                        z3="3.342651"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.716673"
                        y3="-0.565296"
                        z3="1.761137"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.994364"
                        y3="1.162597"
                        z3="2.087238"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.222616"
                        y3="3.167778"
                        z3="-1.493488"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.948161"
                        y3="2.745356"
                        z3="-1.609434"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.444191"
                        y3="4.209129"
                        z3="-0.739818"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.0018"
                        y3="3.41305"
                        z3="2.01544"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.753315"
                        y3="3.321807"
                        z3="1.746249"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.645965"
                        y3="3.526286"
                        z3="0.366714"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.747741"
                        y3="1.355794"
                        z3="-2.319809"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.1575"
                        y3="-0.319347"
                        z3="-2.255659"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.224622"
                        y3="0.915329"
                        z3="-3.118129"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a44" 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:-.0688,-2.9883,-1.0626;-6.3466,-.2092,-1.0112;7.4982,.9603,.6754;-5.6703,.9589,.3462;5.6195,.7617,.3728;-4.0621,1.1053,.4256;5.1088,-.7301,.7215;-5.9909,.6052,1.8645;-6.1019,2.489,.28;4.6253,1.635,1.2586;5.0842,1.0635,-1.1004;-1.2594,-1.7606,-.605;1.4442,-2.2419,-.5218;-3.1678,.1178,.0813;3.8753,-1.2061,.2988;-1.2201,-.488,-1.169;1.534,-1.5277,.6696;-2.264,-2.0844,.2978;2.5842,-2.4385,-1.2939;-2.171,.4547,-.8232;2.7478,-.9988,1.0774;-3.2278,-1.1471,.642;3.8044,-1.9258,-.8813;-7.3339,.3164,2.2744;-6.1799,3.1812,-.9722;4.7764,3.0577,1.3417;5.8601,.7284,-2.2575;-.4478,-.2288,-1.8813;.6595,-1.3775,1.289;-2.2961,-3.0673,.7486;2.5272,-2.9827,-2.2278;-2.1444,1.4458,-1.2571;2.8134,-.4506,2.0078;-3.9938,-1.4038,1.3619;4.6916,-2.0837,-1.4808;-7.2968,.1231,3.3427;-7.7167,-.5653,1.7611;-7.9944,1.1626,2.0872;-5.2226,3.1678,-1.4935;-6.9482,2.7454,-1.6094;-6.4442,4.2091,-.7398;4.0018,3.4131,2.0154;5.7533,3.3218,1.7462;4.646,3.5263,.3667;6.7477,1.3558,-2.3198;6.1575,-.3193,-2.2557;5.2246,.9153,-3.1181;</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">2722</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3158.7156</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1704.5173</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">-2950.72127796</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3274.67858148</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6225.39985944</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10580.44667695</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4355.04681751</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03886405</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.29168105</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.57040309</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00276998</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999965477873</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999965477873</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999930955745</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.749602020005</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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28.3942 28.4333 28.6612 28.8220 28.8827 29.0718 29.0860 29.1594 29.2957 29.3830 29.5387 29.6733 29.7869 30.0050 30.1621 30.2791 30.4804 30.6876 30.7898 30.8560 31.0173 31.1219 31.1803 31.4500 31.5887 31.6208 31.6703 31.8015 32.0084 32.0645 32.1485 32.2348 32.4747 32.5912 32.7111 32.9175 33.1320 33.1595 33.4649 33.6673 33.9044 34.0338 34.3267 34.4630 34.6886 35.0731 35.1902 35.2818 35.4276 35.5295 35.6674 35.8170 35.8708 36.0740 36.1530 36.2420 36.3733 36.6568 36.7547 36.8590 37.0118 37.1081 37.2610 37.3104 37.4429 37.7324 37.9718 38.2981 38.3069 38.3821 38.6122 38.6977 38.9450 39.1054 39.2024 39.3923 39.4920 39.6270 39.7006 39.7846 40.0436 40.1227 40.1934 40.4126 40.4654 40.7230 40.8018 40.9234 41.0318 41.1628 41.1973 41.3094 41.3605 41.4608 41.5211 41.6271 41.7535 41.8371 41.9041 42.0757 42.1896 42.3175 42.4814 42.5990 42.6740 42.6961 42.8395 43.0118 43.2357 43.3688 43.5173 43.6017 43.7072 43.7553 43.8824 43.9827 44.1565 44.2085 44.3105 44.3543 44.4238 44.5412 44.7356 44.8530 44.8803 44.9187 45.0361 45.1744 45.2796 45.4605 45.4856 45.7056 45.7776 45.9288 46.2038 46.3360 46.3609 46.4243 46.6092 46.7369 46.9231 47.1105 47.2217 47.3625 47.6396 47.9254 47.9483 48.0860 48.3634 48.4537 48.4868 48.5501 48.6486 48.7872 48.8091 49.0241 49.1800 49.2826 49.4064 49.6344 49.7870 49.8859 49.9721 50.3283 50.6126 50.6511 50.9992 51.0641 51.2644 51.3830 51.5523 51.7221 51.9788 52.2198 52.4274 52.5654 52.8754 53.0176 53.2213 53.3577 53.4165 53.7515 53.8970 53.9786 54.0601 54.2210 54.3350 54.4319 54.5096 54.5911 54.7551 54.9347 54.9488 55.1987 55.3673 55.4983 55.5851 55.7713 55.9733 56.2996 56.4769 56.5582 56.7513 56.8830 57.0438 57.1609 57.5499 57.8139 57.8484 58.0524 58.5265 58.7906 58.8916 58.9444 59.2539 59.5313 59.6056 59.7595 60.1845 60.3878 60.5047 60.7651 60.9992 61.3183 61.6487 61.9531 62.0877 62.2795 62.4178 62.5803 62.7851 63.0220 63.1985 63.2990 63.3972 63.4773 63.6541 63.8035 64.0455 64.2168 64.4912 64.6515 64.9974 65.1523 65.3013 65.3932 65.5327 65.7203 66.1364 66.4069 66.4704 66.5305 66.7785 67.0923 67.4744 67.8221 68.3546 68.4773 68.7605 68.9267 69.2964 69.3691 69.4875 69.7490 69.9651 70.7525 70.7878 71.0811 71.5977 71.7184 72.0846 72.1699 72.1873 72.3324 72.5063 72.6496 72.8359 73.0137 73.1061 73.5602 73.6044 73.7192 73.9579 74.3592 75.1884 75.2817 75.5341 75.6145 75.7907 76.0652 76.3271 76.4040 76.5233 76.7152 76.8727 76.9850 77.1079 77.2616 77.3781 77.4880 77.5538 77.6812 77.7186 77.7802 78.1433 78.2315 78.4250 78.6972 78.7822 78.9019 78.9569 78.9657 79.0617 79.1788 79.4670 79.5551 79.8092 79.8566 80.0336 80.4723 80.5943 80.7073 80.9250 80.9830 81.0840 81.1339 81.2882 81.4479 81.6902 81.8753 81.9853 82.0283 82.2301 82.2833 82.3862 82.5577 82.7522 82.9499 83.0687 83.1638 83.2275 83.3880 83.4517 83.5233 83.6537 83.8432 83.8950 84.0345 84.1802 84.2942 84.5139 84.6382 84.8563 84.9199 85.0145 85.0463 85.1581 85.3782 85.4353 85.5624 85.8377 86.0228 86.0385 86.2264 86.2819 86.3980 86.7802 87.0031 87.4432 87.6265 87.7467 88.0758 88.1654 88.2685 88.4968 88.6957 88.8571 88.8913 89.0113 89.1669 89.2923 89.3839 89.4483 89.5152 89.5438 89.7296 90.0528 90.3223 90.3939 90.5800 90.7114 91.1082 91.1406 91.3961 91.5229 91.7722 92.0077 92.3833 92.6994 92.7502 92.7625 92.8936 92.9845 93.0008 93.1088 93.1989 93.2578 93.3669 93.5015 93.6845 94.0550 94.2146 94.2781 94.3980 94.6197 94.9714 95.2957 95.5075 95.7099 95.7987 96.1941 96.3887 96.5052 96.6577 96.8513 96.9403 97.1440 97.2104 97.3217 97.3520 97.4938 97.5693 97.6561 97.7099 97.8054 98.0444 98.1590 98.4031 98.6069 98.7900 99.0507 99.2139 99.2916 99.6565 99.7443 100.0271 100.1526 100.4649 100.5262 100.5449 100.6283 100.7647 101.1954 101.2508 101.3244 101.6092 101.7309 101.9078 101.9310 102.0565 102.2767 102.6484 103.0702 103.1971 103.2936 103.4245 103.5009 103.7271 103.8899 104.4491 104.6688 104.8133 105.0262 105.1995 105.4513 105.7742 105.9148 105.9519 106.0875 106.2210 106.3596 106.4114 106.5148 106.7260 106.9326 107.1380 107.1936 107.3452 107.3716 107.5235 107.6179 107.7155 107.7614 107.8732 108.1984 108.3329 108.7136 108.8239 108.9027 109.2475 109.4401 109.6017 109.7088 110.1871 110.4114 111.4954 111.6791 111.8756 112.0925 112.1919 112.4072 112.5824 112.6132 112.6753 112.7770 112.8321 112.9817 113.1398 113.5556 114.0151 114.0200 114.1387 114.2182 114.3701 114.5440 114.8734 115.0453 115.4729 115.8200 116.2785 116.4252 116.7123 116.7942 116.9311 117.1558 117.1768 117.2711 117.3511 117.3788 117.6198 117.8121 118.0143 118.1866 118.3220 118.4474 118.4947 118.5290 118.6144 118.6592 118.9086 119.1593 119.4376 119.5082 119.6793 119.8882 120.2811 120.4998 120.6775 120.7923 121.0606 121.5730 121.8908 122.5596 122.7324 123.0795 124.3172 124.4548 124.8306 124.9374 125.1179 125.2520 125.4420 125.8232 125.9826 126.1266 126.2042 126.3616 126.4312 126.6187 126.7959 126.9027 126.9804 127.2339 128.2855 128.7045 129.9072 130.0871 130.3438 130.6588 130.9956 131.2207 131.3916 131.5347 131.5804 131.7645 131.7990 132.3737 132.6114 132.6287 132.8994 132.9811 133.0679 133.5046 134.3971 134.6934 136.5456 136.5878 136.7068 136.9715 137.3059 137.3161 137.4059 137.4236 138.2166 138.3469 138.3840 138.5168 138.6177 138.7075 138.9170 138.9728 139.0707 139.1231 139.3366 139.6765 139.7146 139.8339 139.9411 139.9961 141.1742 141.7807 142.1633 142.3303 142.7279 142.8822 142.9478 143.2283 143.7727 143.9084 144.3691 144.4234 145.0485 145.1987 145.6040 145.7997 146.1914 146.2619 146.6519 146.7608 146.8229 147.0373 147.0545 147.0923 147.1830 147.4005 147.5785 147.6125 147.6998 147.8399 147.9529 147.9940 148.1808 148.4073 148.5085 149.1315 149.5705 150.1739 150.9895 151.0335 151.2946 151.5149 151.9149 152.1871 152.3483 152.8297 152.9178 153.0579 153.1236 153.2486 153.3995 153.5761 154.5060 154.5725 154.8951 155.0056 155.1397 155.1870 155.8092 155.9013 155.9140 156.5310 156.6648 156.8089 157.0403 157.3037 159.3009 159.5879 159.8328 160.3473 160.8077 161.4337 161.9874 162.1334 162.7715 163.0246 163.4476 163.6683 166.6646 166.7782 167.2477 167.2572 167.3124 167.8694 168.6668 169.1143 170.6889 170.6996 171.4084 171.6950 172.0603 172.3153 174.4810 175.1599 177.8530 178.1809 178.7763 180.0361 180.7001 182.3653 182.5847 182.9315 183.1203 183.6168 183.7765 184.0374 184.4826 184.5288 185.6397 185.8475 186.2438 186.3818 186.8261 187.1129 187.2831 187.4466 188.4736 188.7362 188.7502 189.1006 189.1931 190.3138 190.3852 190.5145 190.7575 190.9152 191.0438 191.2734 191.7058 192.1799 194.1863 195.2470 195.6374 196.6456 197.6162 197.7938 198.1217 198.5028 199.2723 200.1016 200.1909 201.2496 202.7787 203.5635 204.5020 215.9417 216.6207 229.2121 230.0458 230.9193 231.0647 246.4242 246.5426 246.8982 247.0428 249.0765 258.5645 259.0209 259.2628 264.3445 442.8320 443.0917 520.4293 523.2424 559.2552 614.5460 617.6645 628.0650 629.2665 631.0544 631.6832 634.0892 634.6647 636.5054 636.9437 642.1699 642.2700 642.3738 643.2182 653.7872 654.3534 1199.9478 1200.1177 1201.2954 1201.9154 1206.7227 1207.4377</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">-0.058212 -0.448099 -0.438967 0.765547 0.725058 -0.336996 -0.353292 -0.343812 -0.346079 -0.331397 -0.340578 0.039640 0.043110 0.237358 0.230506 -0.123350 -0.156226 -0.147091 -0.153677 -0.183520 -0.172418 -0.161027 -0.185965 -0.116462 -0.115716 -0.111355 -0.113862 0.149351 0.154575 0.138249 0.136440 0.155304 0.155948 0.150898 0.167084 0.131379 0.111900 0.128386 0.126444 0.113869 0.130934 0.128904 0.108552 0.125961 0.123917 0.122803 0.135985</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">16.0582 16.4481 16.4390 14.2345 14.2749 8.3370 8.3533 8.3438 8.3461 8.3314 8.3406 5.9604 5.9569 5.7626 5.7695 6.1234 6.1562 6.1471 6.1537 6.1835 6.1724 6.1610 6.1860 6.1165 6.1157 6.1114 6.1139 0.8506 0.8454 0.8618 0.8636 0.8447 0.8441 0.8491 0.8329 0.8686 0.8881 0.8716 0.8736 0.8861 0.8691 0.8711 0.8914 0.8740 0.8761 0.8772 0.8640</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">-0.0582 -0.4481 -0.4390 0.7655 0.7251 -0.3370 -0.3533 -0.3438 -0.3461 -0.3314 -0.3406 0.0396 0.0431 0.2374 0.2305 -0.1234 -0.1562 -0.1471 -0.1537 -0.1835 -0.1724 -0.1610 -0.1860 -0.1165 -0.1157 -0.1114 -0.1139 0.1494 0.1546 0.1382 0.1364 0.1553 0.1559 0.1509 0.1671 0.1314 0.1119 0.1284 0.1264 0.1139 0.1309 0.1289 0.1086 0.1260 0.1239 0.1228 0.1360</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3190 1.9842 2.0185 5.4766 5.5144 2.1177 2.1063 2.0941 2.0967 2.0960 2.0428 3.7087 3.7618 3.7370 3.7181 3.9375 3.9140 4.0086 3.9781 4.0007 4.0249 3.9722 4.0155 3.8385 3.8419 3.8416 3.8182 0.9951 0.9893 1.0144 1.0139 0.9975 1.0035 1.0094 0.9857 0.9902 0.9989 0.9890 0.9847 0.9989 0.9916 0.9894 0.9998 0.9879 1.0033 0.9858 0.9909</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3190 1.9842 2.0185 5.4766 5.5144 2.1177 2.1063 2.0941 2.0967 2.0960 2.0428 3.7087 3.7618 3.7370 3.7181 3.9375 3.9140 4.0086 3.9781 4.0007 4.0249 3.9722 4.0155 3.8385 3.8419 3.8416 3.8182 0.9951 0.9893 1.0144 1.0139 0.9975 1.0035 1.0094 0.9857 0.9902 0.9989 0.9890 0.9847 0.9989 0.9916 0.9894 0.9998 0.9879 1.0033 0.9858 0.9909</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">-0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="48">0.9376 1.0287 1.8326 1.9161 1.1105 1.1951 1.2049 1.1414 1.1933 1.1469 0.8948 0.8126 0.8636 0.8641 0.8694 0.8477 1.3278 1.3755 1.3197 1.3590 1.3821 1.3758 1.4025 1.3947 1.4563 0.9865 1.4466 0.9831 1.4521 0.9797 1.4578 0.9797 0.9825 0.9715 0.9684 0.9759 0.9756 0.9762 0.9763 0.9736 0.9798 0.9764 0.9757 0.9760 0.9769 0.9814 0.9737 0.9753</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">-0.023645879</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.744923838090</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-6.91214 5.18643 -1.72570 10.81429 -8.92074 1.89355 -2.42716 1.90027 -0.52689</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.61557</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.64825</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
