<?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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S P O O O N 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 H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.108074"
                        y3="1.47454"
                        z3="0.838317"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.14186"
                        y3="1.434079"
                        z3="-1.768105"/>
                  <atom elementType="P"
                        id="a3"
                        x3="1.368817"
                        y3="0.505761"
                        z3="-0.268967"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.69675"
                        y3="0.406202"
                        z3="-2.274509"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.332975"
                        y3="0.147956"
                        z3="0.952933"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.636831"
                        y3="-0.8756"
                        z3="-0.609393"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.798353"
                        y3="-0.087423"
                        z3="-0.363221"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.253246"
                        y3="0.243251"
                        z3="0.989434"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.963143"
                        y3="-0.927042"
                        z3="1.930785"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.521053"
                        y3="-2.246497"
                        z3="1.413907"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.025789"
                        y3="-2.501988"
                        z3="-0.002653"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.341191"
                        y3="-1.324577"
                        z3="-0.91268"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.71843"
                        y3="0.666589"
                        z3="0.989077"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.966012"
                        y3="0.662543"
                        z3="-1.105891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.309537"
                        y3="1.87866"
                        z3="-0.472535"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.739313"
                        y3="0.448214"
                        z3="1.045389"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.001076"
                        y3="-1.693988"
                        z3="-1.736867"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.997428"
                        y3="1.569587"
                        z3="2.026971"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.294324"
                        y3="-2.446344"
                        z3="-1.512594"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.497194"
                        y3="2.932541"
                        z3="1.576221"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.286395"
                        y3="-3.343323"
                        z3="-0.284332"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.682118"
                        y3="1.094318"
                        z3="1.351493"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.878614"
                        y3="-1.01427"
                        z3="2.046873"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.36797"
                        y3="-0.692662"
                        z3="2.918014"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.221699"
                        y3="-3.06093"
                        z3="2.076725"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.615169"
                        y3="-2.227468"
                        z3="1.424249"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.48136"
                        y3="-3.402478"
                        z3="-0.420124"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.943338"
                        y3="-2.665795"
                        z3="0.006697"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.423636"
                        y3="-1.224779"
                        z3="-1.038059"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.924266"
                        y3="-1.483537"
                        z3="-1.902718"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.874811"
                        y3="1.513735"
                        z3="0.319603"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.011159"
                        y3="0.97895"
                        z3="1.992176"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.396637"
                        y3="-0.130258"
                        z3="0.683715"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.027801"
                        y3="2.556592"
                        z3="-0.009258"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.800534"
                        y3="2.438061"
                        z3="-1.256373"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.137328"
                        y3="0.69289"
                        z3="0.058106"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.214645"
                        y3="-0.473946"
                        z3="1.380062"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.165341"
                        y3="-2.38401"
                        z3="-1.858965"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.058671"
                        y3="-1.074322"
                        z3="-2.634119"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.08047"
                        y3="1.607612"
                        z3="2.172027"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.570181"
                        y3="1.308656"
                        z3="2.998783"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.131581"
                        y3="-1.743346"
                        z3="-1.466248"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.461013"
                        y3="-3.048817"
                        z3="-2.409887"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.928813"
                        y3="3.218371"
                        z3="0.61617"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.411711"
                        y3="2.962875"
                        z3="1.474059"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.769871"
                        y3="3.699194"
                        z3="2.302509"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.185185"
                        y3="-2.773916"
                        z3="0.639734"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.215143"
                        y3="-3.910751"
                        z3="-0.214902"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.465103"
                        y3="-4.062006"
                        z3="-0.322046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
               </bondArray>
               <formula concise="C14H28NO3PS2">
                  <atomArray count="14 28 1 3 1 2" elementType="C H N O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.2584609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,13,18,19,10,11,9,12,16,17,15,8,14,7,4,5,6,3,2,1/E:(1,2)(4,5)(10,11)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:49nSS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s8;s9;s10;s7s11;s8;s4s7;s1s14;s5;s6;s16;s17;s18;s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.1081,1.4745,.8383;2.1419,1.4341,-1.7681;1.3688,.5058,-.269;-1.6967,.4062,-2.2745;2.333,.148,.9529;.6368,-.8756,-.6094;-2.7984,-.0874,-.3632;-3.2532,.2433,.9894;-2.9631,-.927,1.9308;-3.5211,-2.2465,1.4139;-3.0258,-2.502,-.0027;-3.3412,-1.3246,-.9127;-4.7184,.6666,.9891;-1.966,.6625,-1.1059;-1.3095,1.8787,-.4725;3.7393,.4482,1.0454;1.0011,-1.694,-1.7369;3.9974,1.5696,2.027;2.2943,-2.4463,-1.5126;3.4972,2.9325,1.5762;2.2864,-3.3433,-.2843;-2.6821,1.0943,1.3515;-1.8786,-1.0143,2.0469;-3.368,-.6927,2.918;-3.2217,-3.0609,2.0767;-4.6152,-2.2275,1.4242;-3.4814,-3.4025,-.4201;-1.9433,-2.6658,.0067;-4.4236,-1.2248,-1.0381;-2.9243,-1.4835,-1.9027;-4.8748,1.5137,.3196;-5.0112,.9789,1.9922;-5.3966,-.1303,.6837;-2.0278,2.5566,-.0093;-.8005,2.4381,-1.2564;4.1373,.6929,.0581;4.2146,-.4739,1.3801;.1653,-2.384,-1.859;1.0587,-1.0743,-2.6341;5.0805,1.6076,2.172;3.5702,1.3087,2.9988;3.1316,-1.7433,-1.4662;2.461,-3.0488,-2.4099;3.9288,3.2184,.6162;2.4117,2.9629,1.4741;3.7699,3.6992,2.3025;2.1852,-2.7739,.6397;3.2151,-3.9108,-.2149;1.4651,-4.062,-.322;</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">1343</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">190</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1076</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2492.7462257105 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">5.623e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.992 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">0.410 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.595 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="-0.10807425"
                                 y3="1.47453998"
                                 z3="0.83831738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.14185986"
                                 y3="1.43407933"
                                 z3="-1.76810503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="1.36881695"
                                 y3="0.50576076"
                                 z3="-0.26896744">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.69674964"
                                 y3="0.40620211"
                                 z3="-2.27450938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.33297472"
                                 y3="0.14795569"
                                 z3="0.95293265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.6368306"
                                 y3="-0.87559998"
                                 z3="-0.6093931">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.79835266"
                                 y3="-0.08742324"
                                 z3="-0.3632212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.25324578"
                                 y3="0.24325093"
                                 z3="0.9894338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.96314295"
                                 y3="-0.92704236"
                                 z3="1.93078465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.5210528"
                                 y3="-2.24649664"
                                 z3="1.4139067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.02578944"
                                 y3="-2.50198805"
                                 z3="-0.00265322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.34119074"
                                 y3="-1.32457744"
                                 z3="-0.91268038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.71843041"
                                 y3="0.66658857"
                                 z3="0.98907741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.96601173"
                                 y3="0.66254265"
                                 z3="-1.10589119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.30953667"
                                 y3="1.87866036"
                                 z3="-0.47253481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.73931274"
                                 y3="0.44821363"
                                 z3="1.04538865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.00107562"
                                 y3="-1.69398756"
                                 z3="-1.73686668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.9974279"
                                 y3="1.56958702"
                                 z3="2.02697117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.29432365"
                                 y3="-2.44634391"
                                 z3="-1.51259446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.49719432"
                                 y3="2.93254081"
                                 z3="1.57622075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.28639496"
                                 y3="-3.34332335"
                                 z3="-0.2843321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.68211824"
                                 y3="1.09431783"
                                 z3="1.35149331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.87861356"
                                 y3="-1.01427019"
                                 z3="2.04687264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.36796971"
                                 y3="-0.69266216"
                                 z3="2.91801423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.22169901"
                                 y3="-3.06093035"
                                 z3="2.07672465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.61516942"
                                 y3="-2.2274678"
                                 z3="1.42424889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.48136025"
                                 y3="-3.40247767"
                                 z3="-0.42012376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.94333753"
                                 y3="-2.66579529"
                                 z3="0.00669743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.42363593"
                                 y3="-1.22477892"
                                 z3="-1.03805914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.92426624"
                                 y3="-1.48353689"
                                 z3="-1.90271813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.87481052"
                                 y3="1.51373521"
                                 z3="0.31960279">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.01115933"
                                 y3="0.97894997"
                                 z3="1.99217589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.39663709"
                                 y3="-0.13025814"
                                 z3="0.68371516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.02780095"
                                 y3="2.55659186"
                                 z3="-0.00925834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.800534"
                                 y3="2.43806083"
                                 z3="-1.25637301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.13732829"
                                 y3="0.69289042"
                                 z3="0.05810632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.21464502"
                                 y3="-0.47394573"
                                 z3="1.38006235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.16534129"
                                 y3="-2.38401028"
                                 z3="-1.85896506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.05867131"
                                 y3="-1.07432243"
                                 z3="-2.63411939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.08046953"
                                 y3="1.60761241"
                                 z3="2.17202656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.57018148"
                                 y3="1.30865583"
                                 z3="2.99878277">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.13158148"
                                 y3="-1.7433461"
                                 z3="-1.46624763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.46101265"
                                 y3="-3.04881721"
                                 z3="-2.40988743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.92881325"
                                 y3="3.2183713"
                                 z3="0.6161696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.41171141"
                                 y3="2.96287468"
                                 z3="1.47405865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.76987112"
                                 y3="3.69919386"
                                 z3="2.30250939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.18518496"
                                 y3="-2.7739157"
                                 z3="0.63973446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.21514339"
                                 y3="-3.9107512"
                                 z3="-0.21490235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.46510295"
                                 y3="-4.06200557"
                                 z3="-0.32204554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                        </bondArray>
                        <formula concise="C14H28NO3PS2">
                           <atomArray count="14 28 1 3 1 2" elementType="C H N O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.2584609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,13,18,19,10,11,9,12,16,17,15,8,14,7,4,5,6,3,2,1/E:(1,2)(4,5)(10,11)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:49nSS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s8;s9;s10;s7s11;s8;s4s7;s1s14;s5;s6;s16;s17;s18;s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.1081,1.4745,.8383;2.1419,1.4341,-1.7681;1.3688,.5058,-.269;-1.6967,.4062,-2.2745;2.333,.148,.9529;.6368,-.8756,-.6094;-2.7984,-.0874,-.3632;-3.2532,.2433,.9894;-2.9631,-.927,1.9308;-3.5211,-2.2465,1.4139;-3.0258,-2.502,-.0027;-3.3412,-1.3246,-.9127;-4.7184,.6666,.9891;-1.966,.6625,-1.1059;-1.3095,1.8787,-.4725;3.7393,.4482,1.0454;1.0011,-1.694,-1.7369;3.9974,1.5696,2.027;2.2943,-2.4463,-1.5126;3.4972,2.9325,1.5762;2.2864,-3.3433,-.2843;-2.6821,1.0943,1.3515;-1.8786,-1.0143,2.0469;-3.368,-.6927,2.918;-3.2217,-3.0609,2.0767;-4.6152,-2.2275,1.4242;-3.4814,-3.4025,-.4201;-1.9433,-2.6658,.0067;-4.4236,-1.2248,-1.0381;-2.9243,-1.4835,-1.9027;-4.8748,1.5137,.3196;-5.0112,.9789,1.9922;-5.3966,-.1303,.6837;-2.0278,2.5566,-.0093;-.8005,2.4381,-1.2564;4.1373,.6929,.0581;4.2146,-.4739,1.3801;.1653,-2.384,-1.859;1.0587,-1.0743,-2.6341;5.0805,1.6076,2.172;3.5702,1.3087,2.9988;3.1316,-1.7433,-1.4662;2.461,-3.0488,-2.4099;3.9288,3.2184,.6162;2.4117,2.9629,1.4741;3.7699,3.6992,2.3025;2.1852,-2.7739,.6397;3.2151,-3.9108,-.2149;1.4651,-4.062,-.322;</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 "1-OCTANOL"</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="-0.108074"
                        y3="1.47454"
                        z3="0.838317"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.14186"
                        y3="1.434079"
                        z3="-1.768105"/>
                  <atom elementType="P"
                        id="a3"
                        x3="1.368817"
                        y3="0.505761"
                        z3="-0.268967"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.69675"
                        y3="0.406202"
                        z3="-2.274509"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.332975"
                        y3="0.147956"
                        z3="0.952933"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.636831"
                        y3="-0.8756"
                        z3="-0.609393"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.798353"
                        y3="-0.087423"
                        z3="-0.363221"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.253246"
                        y3="0.243251"
                        z3="0.989434"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.963143"
                        y3="-0.927042"
                        z3="1.930785"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.521053"
                        y3="-2.246497"
                        z3="1.413907"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.025789"
                        y3="-2.501988"
                        z3="-0.002653"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.341191"
                        y3="-1.324577"
                        z3="-0.91268"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.71843"
                        y3="0.666589"
                        z3="0.989077"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.966012"
                        y3="0.662543"
                        z3="-1.105891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.309537"
                        y3="1.87866"
                        z3="-0.472535"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.739313"
                        y3="0.448214"
                        z3="1.045389"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.001076"
                        y3="-1.693988"
                        z3="-1.736867"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.997428"
                        y3="1.569587"
                        z3="2.026971"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.294324"
                        y3="-2.446344"
                        z3="-1.512594"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.497194"
                        y3="2.932541"
                        z3="1.576221"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.286395"
                        y3="-3.343323"
                        z3="-0.284332"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.682118"
                        y3="1.094318"
                        z3="1.351493"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.878614"
                        y3="-1.01427"
                        z3="2.046873"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.36797"
                        y3="-0.692662"
                        z3="2.918014"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.221699"
                        y3="-3.06093"
                        z3="2.076725"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.615169"
                        y3="-2.227468"
                        z3="1.424249"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.48136"
                        y3="-3.402478"
                        z3="-0.420124"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.943338"
                        y3="-2.665795"
                        z3="0.006697"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.423636"
                        y3="-1.224779"
                        z3="-1.038059"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.924266"
                        y3="-1.483537"
                        z3="-1.902718"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.874811"
                        y3="1.513735"
                        z3="0.319603"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.011159"
                        y3="0.97895"
                        z3="1.992176"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.396637"
                        y3="-0.130258"
                        z3="0.683715"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.027801"
                        y3="2.556592"
                        z3="-0.009258"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.800534"
                        y3="2.438061"
                        z3="-1.256373"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.137328"
                        y3="0.69289"
                        z3="0.058106"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.214645"
                        y3="-0.473946"
                        z3="1.380062"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.165341"
                        y3="-2.38401"
                        z3="-1.858965"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.058671"
                        y3="-1.074322"
                        z3="-2.634119"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.08047"
                        y3="1.607612"
                        z3="2.172027"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.570181"
                        y3="1.308656"
                        z3="2.998783"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.131581"
                        y3="-1.743346"
                        z3="-1.466248"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.461013"
                        y3="-3.048817"
                        z3="-2.409887"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.928813"
                        y3="3.218371"
                        z3="0.61617"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.411711"
                        y3="2.962875"
                        z3="1.474059"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.769871"
                        y3="3.699194"
                        z3="2.302509"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.185185"
                        y3="-2.773916"
                        z3="0.639734"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.215143"
                        y3="-3.910751"
                        z3="-0.214902"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.465103"
                        y3="-4.062006"
                        z3="-0.322046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
               </bondArray>
               <formula concise="C14H28NO3PS2">
                  <atomArray count="14 28 1 3 1 2" elementType="C H N O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.2584609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,13,18,19,10,11,9,12,16,17,15,8,14,7,4,5,6,3,2,1/E:(1,2)(4,5)(10,11)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:49nSS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s8;s9;s10;s7s11;s8;s4s7;s1s14;s5;s6;s16;s17;s18;s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.1081,1.4745,.8383;2.1419,1.4341,-1.7681;1.3688,.5058,-.269;-1.6967,.4062,-2.2745;2.333,.148,.9529;.6368,-.8756,-.6094;-2.7984,-.0874,-.3632;-3.2532,.2433,.9894;-2.9631,-.927,1.9308;-3.5211,-2.2465,1.4139;-3.0258,-2.502,-.0027;-3.3412,-1.3246,-.9127;-4.7184,.6666,.9891;-1.966,.6625,-1.1059;-1.3095,1.8787,-.4725;3.7393,.4482,1.0454;1.0011,-1.694,-1.7369;3.9974,1.5696,2.027;2.2943,-2.4463,-1.5126;3.4972,2.9325,1.5762;2.2864,-3.3433,-.2843;-2.6821,1.0943,1.3515;-1.8786,-1.0143,2.0469;-3.368,-.6927,2.918;-3.2217,-3.0609,2.0767;-4.6152,-2.2275,1.4242;-3.4814,-3.4025,-.4201;-1.9433,-2.6658,.0067;-4.4236,-1.2248,-1.0381;-2.9243,-1.4835,-1.9027;-4.8748,1.5137,.3196;-5.0112,.9789,1.9922;-5.3966,-.1303,.6837;-2.0278,2.5566,-.0093;-.8005,2.4381,-1.2564;4.1373,.6929,.0581;4.2146,-.4739,1.3801;.1653,-2.384,-1.859;1.0587,-1.0743,-2.6341;5.0805,1.6076,2.172;3.5702,1.3087,2.9988;3.1316,-1.7433,-1.4662;2.461,-3.0488,-2.4099;3.9288,3.2184,.6162;2.4117,2.9629,1.4741;3.7699,3.6992,2.3025;2.1852,-2.7739,.6397;3.2151,-3.9108,-.2149;1.4651,-4.062,-.322;</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">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</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="6">S P O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.4900 2.1200 1.6280 1.8900 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">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</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">2775</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2592.6114</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1371.7167</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  2.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1968.78662173</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2492.74622571</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4461.53284745</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7665.92825122</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3204.39540378</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02914961</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3931.56688127</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1962.78025954</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00306013</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">95.000220305223</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">95.000220305223</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">190.000440610446</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-137.078370881499</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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3.8834 3.9833 4.1220 4.2763 4.4118 4.5760 4.7013 4.8149 4.8361 4.9407 5.0318 5.2227 5.2985 5.4009 5.4263 5.5351 5.6297 5.7370 5.7755 5.8698 5.9032 6.0247 6.1849 6.3604 6.4239 6.5328 6.6066 6.6765 6.7328 6.9290 7.2066 7.2925 7.3256 7.4150 7.5357 7.6926 7.7429 7.8153 7.9393 8.0559 8.1823 8.2997 8.4249 8.5691 8.6579 8.6917 8.9148 8.9925 9.0117 9.1803 9.3328 9.4350 9.4854 9.6673 9.7625 9.8536 10.0176 10.0344 10.1373 10.4439 10.6011 10.7572 10.8922 11.0282 11.0927 11.2795 11.4208 11.6045 11.8696 12.0658 12.2923 12.3902 12.4945 12.6613 12.7469 12.8952 13.0266 13.0931 13.1523 13.2525 13.2754 13.3896 13.4675 13.5713 13.7791 13.8330 13.8402 13.9728 14.0070 14.0919 14.1444 14.2742 14.2942 14.4151 14.4760 14.5069 14.6030 14.6994 14.8177 14.8687 14.8945 14.9651 14.9965 15.2092 15.2611 15.2711 15.3425 15.3807 15.4947 15.6597 15.7446 15.8064 15.8484 15.8851 15.9744 16.1040 16.2995 16.4111 16.5492 16.5998 16.8028 16.8488 16.9637 17.0915 17.2116 17.4759 17.5617 17.8313 17.8797 17.9091 18.0334 18.3828 18.4415 18.7484 18.7814 18.8951 19.1183 19.2697 19.3750 19.5320 19.7679 19.8052 19.9942 20.2384 20.4486 20.5218 20.5787 20.8664 21.0333 21.2716 21.3302 21.7548 21.8543 22.0793 22.2499 22.5674 22.6720 22.9636 23.1446 23.1870 23.2881 23.3741 23.4218 23.4961 23.7936 23.9345 24.0786 24.2681 24.3594 24.5745 24.8633 24.9001 25.0778 25.3104 25.3916 25.7030 25.7861 26.0685 26.1341 26.2570 26.4585 26.6605 26.8524 26.9702 27.0639 27.2339 27.3582 27.4378 27.6511 27.7681 27.9859 28.1251 28.2977 28.3393 28.4796 28.6678 28.7890 28.8486 29.0079 29.2853 29.3597 29.4100 29.4481 29.5982 29.8863 30.0541 30.2953 30.3601 30.4792 30.5939 30.7465 31.0122 31.1008 31.1387 31.4290 31.5192 31.6435 31.7992 31.9651 31.9892 32.1860 32.4312 32.5535 32.5931 32.7052 32.9435 33.1160 33.2535 33.2859 33.3470 33.5996 33.7913 33.8287 33.9421 34.1355 34.2006 34.4870 34.5595 34.6085 34.7920 34.9217 34.9374 34.9518 35.3063 35.5465 35.5643 35.6801 35.8890 35.9849 36.1250 36.1970 36.3256 36.4892 36.6133 36.7035 37.1841 37.2112 37.2429 37.4393 37.5813 37.9525 37.9687 38.2841 38.5019 38.6742 38.7363 39.0504 39.2336 39.2468 39.3816 39.5170 39.7294 39.8826 39.9831 40.2091 40.2679 40.4331 40.4742 40.6458 40.7276 40.8600 41.0085 41.3405 41.4532 41.4868 41.6023 41.7816 41.8709 41.9505 42.1258 42.2748 42.3136 42.5184 42.6133 42.6908 42.8033 42.9661 43.0229 43.1254 43.2184 43.2408 43.2772 43.3170 43.5182 43.7356 43.8548 43.9892 44.2677 44.4938 44.5393 44.6424 44.7653 44.8951 44.9325 45.0781 45.1502 45.1820 45.4020 45.5431 45.5951 45.7807 45.9884 46.1163 46.2347 46.4784 46.5756 46.6718 46.8834 46.9309 47.0372 47.2533 47.2821 47.4309 47.6306 47.8081 47.9784 48.2132 48.2335 48.2876 48.3674 48.5603 48.7375 48.9189 49.0223 49.2771 49.3098 49.5731 49.5836 49.7631 49.8683 50.2590 50.5097 50.7488 51.0888 51.1961 51.2514 51.4333 51.5335 51.8275 52.3241 52.4453 52.7322 52.9857 53.2132 53.2440 53.4976 53.8530 54.0566 54.2419 54.6312 54.9478 55.4024 55.5565 55.9856 56.1640 56.3346 56.9148 56.9680 57.2255 57.5122 57.6985 58.2162 58.4384 58.5468 58.6503 59.0438 59.3133 59.4343 59.7326 59.9595 60.0710 60.1926 60.4436 60.5565 60.7289 60.9958 61.3469 61.7190 61.8262 62.0540 62.3443 62.4867 62.7216 63.1717 63.3210 63.5325 63.7346 63.8946 64.1660 64.2167 64.4440 64.7512 65.0878 65.3888 65.5797 65.8167 66.0348 66.4032 66.7127 66.9553 66.9778 67.7876 67.8686 67.9014 68.1870 68.6211 69.0019 69.2385 69.3777 69.9593 70.0211 70.3545 70.7091 70.8193 70.9281 71.1767 71.3116 71.3171 71.4422 71.5359 71.7652 71.9162 72.1803 72.3294 72.4277 72.6909 73.0357 73.1741 73.5797 73.6549 73.7495 73.9777 74.0593 74.3566 74.6262 74.9282 74.9832 75.2536 75.5195 75.8684 76.0820 76.3465 76.8044 76.9868 77.1050 77.2539 77.5139 77.5862 77.6694 78.0873 78.1178 78.3268 78.5151 78.7204 79.1158 79.2254 79.2700 79.3594 79.7004 79.9345 80.2185 80.4642 80.5660 80.8733 81.1082 81.2383 81.3067 81.3914 81.5741 81.8332 82.0176 82.1927 82.2230 82.3687 82.4872 82.7873 83.0990 83.1745 83.4716 83.6554 83.8636 83.9602 84.1859 84.2647 84.3294 84.4846 84.7599 84.9687 85.2927 85.3921 85.5184 85.7316 85.7936 85.9466 85.9862 86.0602 86.2607 86.3692 86.4740 86.6790 86.7860 86.8017 86.9948 87.1165 87.3710 87.4550 87.6786 87.8899 87.9809 88.0529 88.1920 88.2717 88.4023 88.5890 88.6140 88.7324 88.8691 89.0023 89.0372 89.1265 89.2433 89.3973 89.6261 89.8132 89.8323 90.1180 90.1960 90.3199 90.4008 90.5440 90.6720 90.7673 90.8655 90.9351 91.0819 91.2495 91.5735 91.6835 91.8572 92.2058 92.4020 92.8037 92.8958 92.9849 93.0320 93.4625 93.6261 93.9903 94.1350 94.4710 94.5903 94.8403 94.9069 95.1903 95.3513 95.6038 95.6874 95.8258 95.8677 96.0725 96.4885 96.7112 96.8072 96.9565 97.2099 97.3303 97.6043 97.8845 98.0435 98.3470 98.3889 98.4835 98.7818 98.9829 99.3353 99.4532 99.5169 99.5861 99.7660 99.9049 100.0487 100.1329 100.3804 100.8247 101.0415 101.0831 101.2310 101.3635 101.5062 101.6409 101.8834 102.1963 102.2558 102.4501 102.6463 102.8064 102.9794 103.0208 103.2917 103.3403 103.4437 103.6875 103.7776 103.8069 103.9600 104.1230 104.2291 104.3058 104.4232 104.5230 104.7766 105.0627 105.1617 105.4423 105.4985 105.7451 105.9914 106.2623 106.5041 106.6581 106.8827 107.0892 107.1259 107.2090 107.4222 107.5449 107.7446 107.8820 108.0275 108.2518 108.5285 108.7987 108.9615 109.0768 109.1435 109.3998 109.7024 109.7999 109.9787 110.2345 110.3052 110.4178 110.5921 110.8764 110.9414 110.9739 111.2367 111.4521 111.6046 111.8840 111.9931 112.3090 112.5155 112.7841 112.8036 112.8904 113.2026 113.2801 113.3880 113.4424 113.6522 113.7443 113.8806 114.0400 114.2140 114.2848 114.5315 114.6453 114.7291 114.9859 115.0494 115.2016 115.3789 115.4377 115.6086 115.7556 115.8109 116.0264 116.2823 116.3425 116.6730 116.7187 116.9560 117.0386 117.3559 117.4327 117.4498 117.7282 117.9061 118.1879 118.2170 118.3651 118.7041 118.8430 119.0400 119.1463 119.4815 119.6187 119.6990 119.7951 119.9429 120.1674 120.2198 120.4080 120.4208 120.8409 121.0898 121.3735 121.3936 121.8059 122.0335 122.1923 122.2156 122.2592 122.7669 122.8607 123.3243 123.5108 123.6163 123.8358 124.1030 124.5558 124.9073 124.9872 125.1900 125.4888 125.9082 126.0134 126.2027 126.2512 126.3979 126.6998 126.7690 127.4998 127.9671 128.3600 128.4190 128.6424 128.7171 128.7731 129.0853 129.3573 129.7097 129.8955 130.2732 130.5001 130.8690 131.0312 131.2038 131.7566 131.8491 132.1398 132.2517 132.3154 132.3776 132.4569 132.8313 133.3114 133.3955 133.7768 133.9433 134.1285 134.3610 134.4959 134.5699 134.9022 135.2926 135.3831 135.4396 135.4962 135.7377 135.8918 136.3037 136.7790 136.9053 136.9938 137.1994 137.4489 137.7534 137.8697 138.3602 138.8357 138.9302 139.1103 139.4860 139.6771 139.9746 140.3607 140.6590 140.7977 140.9702 141.1295 141.2086 141.5447 141.8033 142.2730 142.7059 142.9969 143.4640 143.6435 143.8682 144.2614 144.4916 144.7003 144.9802 145.0894 145.3676 145.6974 146.0102 146.4727 146.5971 146.8425 146.9670 147.2493 147.9617 148.1636 148.2936 148.3282 148.4905 148.6890 149.0034 149.1383 149.1782 149.4556 149.5565 149.6706 149.8780 150.0059 150.1244 150.3229 150.6896 150.8850 151.2109 151.5308 151.5708 151.6679 151.9306 152.1594 152.2950 152.6802 152.7283 152.8221 152.9380 153.1295 153.1820 153.3128 153.3923 154.0745 154.1414 154.3873 154.5924 154.9132 155.0438 155.2855 155.3285 155.4370 155.6710 155.8169 155.9662 156.2051 156.3351 156.6765 157.1490 157.6688 157.9582 158.0473 158.1488 158.2994 158.4646 158.7637 158.8387 159.0264 159.0978 159.2065 159.8111 160.1309 160.3715 160.6885 161.1335 161.4216 161.8153 162.3911 163.1228 163.4390 163.9132 165.8459 166.0100 167.6978 168.9275 169.0176 170.4176 171.1995 171.4525 173.0901 174.0726 177.3851 177.9605 179.5329 181.8250 183.5305 184.2647 184.7510 186.7534 187.3188 187.5719 187.9951 188.1998 188.8511 190.1609 190.3759 190.6530 190.8849 191.2391 191.7099 192.2138 194.8683 195.5280 196.2317 196.8142 198.1389 198.4319 199.8443 202.8568 212.2473 218.8128 231.9085 247.7286 248.3224 250.8557 256.2866 259.6190 262.4551 434.9110 523.5877 533.9847 633.9640 636.5877 637.2545 638.2202 640.5670 640.7507 641.5744 641.8788 643.0881 643.6328 645.1428 646.4500 646.8722 648.9472 907.6574 1200.6990 1204.2164 1205.7646</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="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S P O O O N 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 H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.164168 -0.437402 0.639934 -0.519261 -0.359190 -0.346697 -0.044602 -0.004577 -0.125987 -0.114295 -0.125433 -0.110891 -0.290394 0.229971 -0.084314 0.030332 0.002458 -0.081578 -0.092536 -0.265610 -0.259828 0.090915 0.070396 0.080442 0.078213 0.075534 0.078123 0.064616 0.111627 0.100434 0.097860 0.095649 0.090851 0.154302 0.130719 0.096221 0.108914 0.109900 0.113686 0.068184 0.065057 0.059546 0.081340 0.081770 0.070643 0.096183 0.075891 0.094254 0.082799</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S P O O O N 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 H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">16.1642 16.4374 14.3601 8.5193 8.3592 8.3467 7.0446 6.0046 6.1260 6.1143 6.1254 6.1109 6.2904 5.7700 6.0843 5.9697 5.9975 6.0816 6.0925 6.2656 6.2598 0.9091 0.9296 0.9196 0.9218 0.9245 0.9219 0.9354 0.8884 0.8996 0.9021 0.9044 0.9091 0.8457 0.8693 0.9038 0.8911 0.8901 0.8863 0.9318 0.9349 0.9405 0.9187 0.9182 0.9294 0.9038 0.9241 0.9057 0.9172</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 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 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="49">-0.1642 -0.4374 0.6399 -0.5193 -0.3592 -0.3467 -0.0446 -0.0046 -0.1260 -0.1143 -0.1254 -0.1109 -0.2904 0.2300 -0.0843 0.0303 0.0025 -0.0816 -0.0925 -0.2656 -0.2598 0.0909 0.0704 0.0804 0.0782 0.0755 0.0781 0.0646 0.1116 0.1004 0.0979 0.0956 0.0909 0.1543 0.1307 0.0962 0.1089 0.1099 0.1137 0.0682 0.0651 0.0595 0.0813 0.0818 0.0706 0.0962 0.0759 0.0943 0.0828</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.2810 2.0047 5.4326 1.9772 2.0891 2.0768 3.1093 3.9780 3.8928 3.8711 3.9130 3.8639 3.9548 4.1524 3.7994 3.8336 3.8244 3.8963 3.8840 3.9128 3.9272 1.0077 1.0296 1.0146 1.0123 1.0072 1.0156 1.0163 0.9972 1.0426 1.0077 1.0048 1.0014 0.9989 1.0438 1.0172 0.9967 0.9905 1.0248 1.0129 1.0128 1.0213 1.0143 1.0090 1.0252 1.0076 1.0128 1.0046 1.0036</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.2810 2.0047 5.4326 1.9772 2.0891 2.0768 3.1093 3.9780 3.8928 3.8711 3.9130 3.8639 3.9548 4.1524 3.7994 3.8336 3.8244 3.8963 3.8840 3.9128 3.9272 1.0077 1.0296 1.0146 1.0123 1.0072 1.0156 1.0163 0.9972 1.0426 1.0077 1.0048 1.0014 0.9989 1.0438 1.0172 0.9967 0.9905 1.0248 1.0129 1.0128 1.0213 1.0143 1.0090 1.0252 1.0076 1.0128 1.0046 1.0036</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">-0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 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="49">1.1210 0.9192 1.7956 1.1672 1.1852 1.8562 0.8355 0.8232 0.9384 0.8578 1.3053 0.9518 0.9482 1.0049 0.9254 1.0023 1.0113 0.9283 1.0080 1.0095 0.9397 1.0072 1.0135 0.9971 1.0002 0.9949 0.9931 0.9877 0.9229 0.9653 0.9926 0.9759 0.9835 0.9832 0.9661 0.9787 0.9949 0.9320 0.9953 1.0003 0.9365 0.9938 0.9957 0.9956 0.9828 0.9949 0.9886 0.9959 0.9930</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 2 0 14 1 2 2 4 2 5 3 13 4 15 5 16 6 7 6 11 6 13 7 8 7 12 7 21 8 9 8 22 8 23 9 10 9 24 9 25 10 11 10 26 10 27 11 28 11 29 12 30 12 31 12 32 13 14 14 33 14 34 15 17 15 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 43 19 44 19 45 20 46 20 47 20 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.029110028</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1968.815731763245</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-6.44043 5.71586 -0.72457 -14.17531 13.15098 -1.02433 11.61832 -9.48024 2.13808</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.47904</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.30121</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
