<?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="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6983"
                        y3="-2.282248"
                        z3="-1.029934"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.476579"
                        y3="-1.86387"
                        z3="1.027603"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.608259"
                        y3="-2.507298"
                        z3="-0.378998"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.016948"
                        y3="0.488754"
                        z3="-0.352286"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.72443"
                        y3="0.986033"
                        z3="0.208962"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.735098"
                        y3="-0.238232"
                        z3="-0.709444"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.672418"
                        y3="1.227462"
                        z3="-1.495745"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.023634"
                        y3="-0.128238"
                        z3="0.588043"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.066208"
                        y3="2.230626"
                        z3="-0.227549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.322002"
                        y3="-1.52404"
                        z3="-0.125539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.187727"
                        y3="2.950354"
                        z3="0.480677"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.637551"
                        y3="4.234746"
                        z3="-0.062367"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.680472"
                        y3="2.591376"
                        z3="1.843943"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.931736"
                        y3="-3.411239"
                        z3="-0.569157"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.436702"
                        y3="-2.950223"
                        z3="-0.215176"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.820997"
                        y3="-2.081335"
                        z3="0.859805"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.564557"
                        y3="-3.169411"
                        z3="-0.929051"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.141537"
                        y3="-1.835777"
                        z3="0.706367"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.07707"
                        y3="-0.925148"
                        z3="1.409761"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.41454"
                        y3="0.292154"
                        z3="0.576595"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.40209"
                        y3="1.059485"
                        z3="0.002462"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.737081"
                        y3="0.668931"
                        z3="0.37144"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.707376"
                        y3="2.174504"
                        z3="-0.763833"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.046148"
                        y3="1.789424"
                        z3="-0.391085"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.032455"
                        y3="2.543744"
                        z3="-0.963479"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.578918"
                        y3="0.725904"
                        z3="1.251557"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.385035"
                        y3="-0.071902"
                        z3="-1.72154"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.230857"
                        y3="2.089002"
                        z3="-1.125144"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.960062"
                        y3="1.584907"
                        z3="-2.23807"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.377436"
                        y3="0.57281"
                        z3="-2.010805"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.575354"
                        y3="-0.556098"
                        z3="1.481049"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.730384"
                        y3="0.637242"
                        z3="0.913349"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.596914"
                        y3="-0.91048"
                        z3="0.086967"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.332828"
                        y3="2.598214"
                        z3="-1.21382"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.909263"
                        y3="5.075869"
                        z3="0.581156"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.001891"
                        y3="4.449058"
                        z3="-1.066797"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.454691"
                        y3="4.213283"
                        z3="-0.092696"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.411369"
                        y3="2.631067"
                        z3="1.862192"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.978393"
                        y3="1.601054"
                        z3="2.18237"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.024834"
                        y3="3.315426"
                        z3="2.587205"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.433405"
                        y3="-3.90793"
                        z3="0.260824"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.899992"
                        y3="-4.104807"
                        z3="-1.407564"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.194671"
                        y3="-1.673226"
                        z3="1.636648"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.767652"
                        y3="-3.754426"
                        z3="-1.812698"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.599157"
                        y3="-0.616668"
                        z3="2.342125"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.995669"
                        y3="-1.447774"
                        z3="1.686949"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.364319"
                        y3="0.78108"
                        z3="0.14891"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.534459"
                        y3="0.079767"
                        z3="0.808748"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.908843"
                        y3="2.754428"
                        z3="-1.20896"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.081412"
                        y3="2.066807"
                        z3="-0.542337"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.271209"
                        y3="3.412315"
                        z3="-1.563232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.6983,-2.2822,-1.0299;2.4766,-1.8639,1.0276;-2.6083,-2.5073,-.379;4.0169,.4888,-.3523;2.7244,.986,.209;2.7351,-.2382,-.7094;4.6724,1.2275,-1.4957;5.0236,-.1282,.588;2.0662,2.2306,-.2275;2.322,-1.524,-.1255;1.1877,2.9504,.4807;.6376,4.2347,-.0624;.6805,2.5914,1.8439;.9317,-3.4112,-.5692;-.4367,-2.9502,-.2152;-.821,-2.0813,.8598;-1.5646,-3.1694,-.9291;-2.1415,-1.8358,.7064;-3.0771,-.9251,1.4098;-3.4145,.2922,.5766;-2.4021,1.0595,.0025;-4.7371,.6689,.3714;-2.7074,2.1745,-.7638;-5.0461,1.7894,-.3911;-4.0325,2.5437,-.9635;2.5789,.7259,1.2516;2.385,-.0719,-1.7215;5.2309,2.089,-1.1251;3.9601,1.5849,-2.2381;5.3774,.5728,-2.0108;4.5754,-.5561,1.481;5.7304,.6372,.9133;5.5969,-.9105,.087;2.3328,2.5982,-1.2138;.9093,5.0759,.5812;1.0019,4.4491,-1.0668;-.4547,4.2133,-.0927;-.4114,2.6311,1.8622;.9784,1.6011,2.1824;1.0248,3.3154,2.5872;1.4334,-3.9079,.2608;.9,-4.1048,-1.4076;-.1947,-1.6732,1.6366;-1.7677,-3.7544,-1.8127;-2.5992,-.6167,2.3421;-3.9957,-1.4478,1.6869;-1.3643,.7811,.1489;-5.5345,.0798,.8087;-1.9088,2.7544,-1.209;-6.0814,2.0668,-.5423;-4.2712,3.4123,-1.5632;</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">1511</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2180.9369663219 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.527e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.315 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">0.270 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.591 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.69829984"
                                 y3="-2.28224755"
                                 z3="-1.0299342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.47657948"
                                 y3="-1.86386985"
                                 z3="1.02760266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.60825855"
                                 y3="-2.50729795"
                                 z3="-0.37899804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.01694774"
                                 y3="0.48875405"
                                 z3="-0.35228595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.72443028"
                                 y3="0.98603328"
                                 z3="0.20896248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.73509815"
                                 y3="-0.23823233"
                                 z3="-0.70944428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.67241831"
                                 y3="1.22746161"
                                 z3="-1.49574539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.02363391"
                                 y3="-0.12823763"
                                 z3="0.58804286">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.06620776"
                                 y3="2.23062584"
                                 z3="-0.22754901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.32200155"
                                 y3="-1.52403973"
                                 z3="-0.12553867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1877268"
                                 y3="2.95035407"
                                 z3="0.48067659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.63755134"
                                 y3="4.23474598"
                                 z3="-0.06236687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.68047226"
                                 y3="2.59137627"
                                 z3="1.84394276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.93173626"
                                 y3="-3.41123898"
                                 z3="-0.56915679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.43670176"
                                 y3="-2.95022304"
                                 z3="-0.2151756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.82099664"
                                 y3="-2.08133497"
                                 z3="0.85980501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.56455726"
                                 y3="-3.16941051"
                                 z3="-0.92905053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.14153682"
                                 y3="-1.83577666"
                                 z3="0.7063671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.07706967"
                                 y3="-0.92514839"
                                 z3="1.40976093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.41454041"
                                 y3="0.29215382"
                                 z3="0.57659497">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.4020903"
                                 y3="1.0594847"
                                 z3="0.00246225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.73708106"
                                 y3="0.66893052"
                                 z3="0.37143986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.707376"
                                 y3="2.17450401"
                                 z3="-0.76383312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.04614805"
                                 y3="1.78942408"
                                 z3="-0.39108471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.03245499"
                                 y3="2.54374392"
                                 z3="-0.96347928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.57891766"
                                 y3="0.72590416"
                                 z3="1.25155727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.38503514"
                                 y3="-0.07190234"
                                 z3="-1.72154041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.23085665"
                                 y3="2.08900246"
                                 z3="-1.12514363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.96006173"
                                 y3="1.58490673"
                                 z3="-2.23807007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.37743598"
                                 y3="0.57280986"
                                 z3="-2.01080479">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.57535359"
                                 y3="-0.55609807"
                                 z3="1.48104874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.73038403"
                                 y3="0.63724159"
                                 z3="0.91334903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.5969135"
                                 y3="-0.91047995"
                                 z3="0.08696657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.33282756"
                                 y3="2.59821433"
                                 z3="-1.21382039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.90926269"
                                 y3="5.07586887"
                                 z3="0.58115595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.0018911"
                                 y3="4.44905833"
                                 z3="-1.06679735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.4546911"
                                 y3="4.21328324"
                                 z3="-0.09269618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.41136936"
                                 y3="2.63106706"
                                 z3="1.86219152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.97839285"
                                 y3="1.60105412"
                                 z3="2.18236951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.02483363"
                                 y3="3.31542637"
                                 z3="2.58720491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.43340498"
                                 y3="-3.90792967"
                                 z3="0.26082415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.89999184"
                                 y3="-4.10480719"
                                 z3="-1.40756398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.1946708"
                                 y3="-1.67322588"
                                 z3="1.63664833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.76765192"
                                 y3="-3.75442604"
                                 z3="-1.81269767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.5991566"
                                 y3="-0.61666766"
                                 z3="2.34212509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.99566925"
                                 y3="-1.44777441"
                                 z3="1.68694881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.36431851"
                                 y3="0.78108021"
                                 z3="0.1489098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.534459"
                                 y3="0.07976694"
                                 z3="0.80874783">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.90884341"
                                 y3="2.75442848"
                                 z3="-1.20896032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.08141216"
                                 y3="2.0668067"
                                 z3="-0.54233664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.27120865"
                                 y3="3.41231459"
                                 z3="-1.56323201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.6983,-2.2822,-1.0299;2.4766,-1.8639,1.0276;-2.6083,-2.5073,-.379;4.0169,.4888,-.3523;2.7244,.986,.209;2.7351,-.2382,-.7094;4.6724,1.2275,-1.4957;5.0236,-.1282,.588;2.0662,2.2306,-.2275;2.322,-1.524,-.1255;1.1877,2.9504,.4807;.6376,4.2347,-.0624;.6805,2.5914,1.8439;.9317,-3.4112,-.5692;-.4367,-2.9502,-.2152;-.821,-2.0813,.8598;-1.5646,-3.1694,-.9291;-2.1415,-1.8358,.7064;-3.0771,-.9251,1.4098;-3.4145,.2922,.5766;-2.4021,1.0595,.0025;-4.7371,.6689,.3714;-2.7074,2.1745,-.7638;-5.0461,1.7894,-.3911;-4.0325,2.5437,-.9635;2.5789,.7259,1.2516;2.385,-.0719,-1.7215;5.2309,2.089,-1.1251;3.9601,1.5849,-2.2381;5.3774,.5728,-2.0108;4.5754,-.5561,1.481;5.7304,.6372,.9133;5.5969,-.9105,.087;2.3328,2.5982,-1.2138;.9093,5.0759,.5812;1.0019,4.4491,-1.0668;-.4547,4.2133,-.0927;-.4114,2.6311,1.8622;.9784,1.6011,2.1824;1.0248,3.3154,2.5872;1.4334,-3.9079,.2608;.9,-4.1048,-1.4076;-.1947,-1.6732,1.6366;-1.7677,-3.7544,-1.8127;-2.5992,-.6167,2.3421;-3.9957,-1.4478,1.6869;-1.3643,.7811,.1489;-5.5345,.0798,.8087;-1.9088,2.7544,-1.209;-6.0814,2.0668,-.5423;-4.2712,3.4123,-1.5632;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6983"
                        y3="-2.282248"
                        z3="-1.029934"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.476579"
                        y3="-1.86387"
                        z3="1.027603"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.608259"
                        y3="-2.507298"
                        z3="-0.378998"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.016948"
                        y3="0.488754"
                        z3="-0.352286"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.72443"
                        y3="0.986033"
                        z3="0.208962"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.735098"
                        y3="-0.238232"
                        z3="-0.709444"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.672418"
                        y3="1.227462"
                        z3="-1.495745"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.023634"
                        y3="-0.128238"
                        z3="0.588043"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.066208"
                        y3="2.230626"
                        z3="-0.227549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.322002"
                        y3="-1.52404"
                        z3="-0.125539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.187727"
                        y3="2.950354"
                        z3="0.480677"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.637551"
                        y3="4.234746"
                        z3="-0.062367"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.680472"
                        y3="2.591376"
                        z3="1.843943"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.931736"
                        y3="-3.411239"
                        z3="-0.569157"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.436702"
                        y3="-2.950223"
                        z3="-0.215176"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.820997"
                        y3="-2.081335"
                        z3="0.859805"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.564557"
                        y3="-3.169411"
                        z3="-0.929051"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.141537"
                        y3="-1.835777"
                        z3="0.706367"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.07707"
                        y3="-0.925148"
                        z3="1.409761"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.41454"
                        y3="0.292154"
                        z3="0.576595"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.40209"
                        y3="1.059485"
                        z3="0.002462"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.737081"
                        y3="0.668931"
                        z3="0.37144"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.707376"
                        y3="2.174504"
                        z3="-0.763833"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.046148"
                        y3="1.789424"
                        z3="-0.391085"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.032455"
                        y3="2.543744"
                        z3="-0.963479"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.578918"
                        y3="0.725904"
                        z3="1.251557"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.385035"
                        y3="-0.071902"
                        z3="-1.72154"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.230857"
                        y3="2.089002"
                        z3="-1.125144"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.960062"
                        y3="1.584907"
                        z3="-2.23807"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.377436"
                        y3="0.57281"
                        z3="-2.010805"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.575354"
                        y3="-0.556098"
                        z3="1.481049"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.730384"
                        y3="0.637242"
                        z3="0.913349"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.596914"
                        y3="-0.91048"
                        z3="0.086967"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.332828"
                        y3="2.598214"
                        z3="-1.21382"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.909263"
                        y3="5.075869"
                        z3="0.581156"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.001891"
                        y3="4.449058"
                        z3="-1.066797"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.454691"
                        y3="4.213283"
                        z3="-0.092696"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.411369"
                        y3="2.631067"
                        z3="1.862192"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.978393"
                        y3="1.601054"
                        z3="2.18237"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.024834"
                        y3="3.315426"
                        z3="2.587205"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.433405"
                        y3="-3.90793"
                        z3="0.260824"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.899992"
                        y3="-4.104807"
                        z3="-1.407564"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.194671"
                        y3="-1.673226"
                        z3="1.636648"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.767652"
                        y3="-3.754426"
                        z3="-1.812698"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.599157"
                        y3="-0.616668"
                        z3="2.342125"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.995669"
                        y3="-1.447774"
                        z3="1.686949"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.364319"
                        y3="0.78108"
                        z3="0.14891"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.534459"
                        y3="0.079767"
                        z3="0.808748"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.908843"
                        y3="2.754428"
                        z3="-1.20896"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.081412"
                        y3="2.066807"
                        z3="-0.542337"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.271209"
                        y3="3.412315"
                        z3="-1.563232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.6983,-2.2822,-1.0299;2.4766,-1.8639,1.0276;-2.6083,-2.5073,-.379;4.0169,.4888,-.3523;2.7244,.986,.209;2.7351,-.2382,-.7094;4.6724,1.2275,-1.4957;5.0236,-.1282,.588;2.0662,2.2306,-.2275;2.322,-1.524,-.1255;1.1877,2.9504,.4807;.6376,4.2347,-.0624;.6805,2.5914,1.8439;.9317,-3.4112,-.5692;-.4367,-2.9502,-.2152;-.821,-2.0813,.8598;-1.5646,-3.1694,-.9291;-2.1415,-1.8358,.7064;-3.0771,-.9251,1.4098;-3.4145,.2922,.5766;-2.4021,1.0595,.0025;-4.7371,.6689,.3714;-2.7074,2.1745,-.7638;-5.0461,1.7894,-.3911;-4.0325,2.5437,-.9635;2.5789,.7259,1.2516;2.385,-.0719,-1.7215;5.2309,2.089,-1.1251;3.9601,1.5849,-2.2381;5.3774,.5728,-2.0108;4.5754,-.5561,1.481;5.7304,.6372,.9133;5.5969,-.9105,.087;2.3328,2.5982,-1.2138;.9093,5.0759,.5812;1.0019,4.4491,-1.0668;-.4547,4.2133,-.0927;-.4114,2.6311,1.8622;.9784,1.6011,2.1824;1.0248,3.3154,2.5872;1.4334,-3.9079,.2608;.9,-4.1048,-1.4076;-.1947,-1.6732,1.6366;-1.7677,-3.7544,-1.8127;-2.5992,-.6167,2.3421;-3.9957,-1.4478,1.6869;-1.3643,.7811,.1489;-5.5345,.0798,.8087;-1.9088,2.7544,-1.209;-6.0814,2.0668,-.5423;-4.2712,3.4123,-1.5632;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.5200 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3045</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2429.1633</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1441.9510</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.73918888</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2180.93696632</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3260.67615521</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5801.01871057</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2540.34255537</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02918685</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.58861741</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.84942853</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00454925</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000029014640</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000029014640</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000058029281</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.461929947877</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1139">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1139">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1139"
                            units="nonsi:electronvolt">-525.2328 -524.6663 -523.0541 -283.3885 -281.2611 -281.1468 -280.9317 -280.3049 -280.0203 -279.9672 -279.9516 -279.8782 -279.7987 -279.7604 -279.6646 -279.6628 -279.6173 -279.6098 -279.6060 -279.4440 -279.3062 -279.1649 -279.1483 -279.1199 -279.1172 -33.6575 -33.5424 -31.0500 -27.3456 -26.7351 -25.5040 -25.1580 -25.0189 -23.6958 -23.4540 -23.3096 -22.9136 -22.0085 -21.7890 -21.7171 -21.5653 -20.3336 -19.4682 -19.0302 -19.0073 -18.5224 -18.0171 -17.6199 -17.3753 -17.1178 -16.7266 -16.3391 -16.1634 -15.7367 -15.5003 -15.3826 -15.2348 -15.1648 -14.9699 -14.5470 -14.4460 -14.4044 -14.1807 -14.0188 -13.9312 -13.8177 -13.6442 -13.4236 -13.3994 -13.1855 -13.0625 -12.8728 -12.8550 -12.7119 -12.6515 -12.5035 -12.3301 -12.1707 -12.0318 -11.7655 -11.5984 -11.3156 -11.2566 -11.0591 -10.5032 -10.1329 -10.0275 -9.3368 -9.1703 -8.5242 -8.3897 1.6261 1.6794 1.7974 2.3090 2.9036 3.1394 3.5663 3.6483 3.7426 4.0586 4.1450 4.2655 4.4809 4.5701 4.7788 4.8004 4.8487 4.9445 5.0088 5.1489 5.2183 5.3456 5.4121 5.5059 5.6029 5.7446 5.9056 6.0791 6.2216 6.2397 6.2821 6.3818 6.5292 6.5744 6.6002 6.7049 6.7574 6.8427 6.9077 7.0163 7.0607 7.1001 7.2705 7.3831 7.6036 7.7183 7.9120 7.9765 8.1729 8.2451 8.2980 8.3872 8.4393 8.5802 8.6819 8.7340 8.8685 8.9947 9.1995 9.2867 9.3337 9.5662 9.7551 9.8769 9.9970 10.1064 10.1693 10.2342 10.4253 10.4783 10.7326 10.7966 10.8764 11.0123 11.0943 11.1455 11.1872 11.2580 11.4544 11.5692 11.6080 11.7467 11.8623 11.9611 12.0149 12.1766 12.3160 12.4651 12.5614 12.6281 12.7508 12.8157 13.0049 13.0386 13.1149 13.1950 13.2384 13.3225 13.4060 13.4917 13.5385 13.5980 13.8596 13.9228 14.0930 14.1892 14.2306 14.3592 14.3880 14.5447 14.6307 14.6521 14.7300 14.7771 14.8984 15.0543 15.1417 15.2718 15.3459 15.3699 15.3901 15.4726 15.6694 15.7581 15.8599 15.8816 15.9423 16.0636 16.1603 16.2570 16.3150 16.4589 16.6405 16.6893 16.7610 16.8986 17.0021 17.0835 17.2469 17.3022 17.4772 17.5411 17.6362 17.7892 17.8230 17.9560 18.0932 18.1321 18.2662 18.3730 18.5646 18.6865 18.8772 19.1308 19.2574 19.2809 19.5435 19.8397 19.8997 20.0495 20.1027 20.2441 20.4532 20.5195 20.6453 20.7724 20.8441 20.9201 21.0353 21.0924 21.2900 21.3372 21.5970 21.7703 21.8528 22.0292 22.1551 22.3043 22.4089 22.5380 22.9248 23.0196 23.1913 23.3176 23.4051 23.4612 23.5497 23.6822 23.9658 24.1383 24.2064 24.3574 24.4873 24.6392 24.8528 24.9220 25.1057 25.4835 25.5224 25.5882 25.7762 25.8077 26.0277 26.1444 26.4206 26.6630 26.7432 26.8055 27.0701 27.1140 27.3894 27.5452 27.6860 27.9143 27.9856 28.1362 28.4051 28.4835 28.5423 28.6990 28.8177 28.8889 29.0285 29.0926 29.1865 29.3127 29.3873 29.6059 29.7119 29.7742 29.9148 29.9969 30.0195 30.0945 30.2062 30.3601 30.4715 30.5983 30.7020 30.8395 31.0476 31.2732 31.4002 31.4133 31.4800 31.7638 31.8556 32.0602 32.1579 32.2464 32.4578 32.4941 32.6917 32.7984 32.9785 33.1559 33.2653 33.3904 33.4618 33.5487 33.5925 33.8166 33.9423 34.2155 34.2867 34.4755 34.5088 34.7485 34.8611 34.9403 35.0826 35.1554 35.2644 35.5764 35.7241 35.8344 35.9840 36.0444 36.2525 36.4471 36.5201 36.6347 36.6874 36.8852 36.9237 36.9818 37.1627 37.3652 37.4864 37.6343 37.7208 37.7665 37.8876 38.0569 38.2991 38.4045 38.5221 38.7521 38.9872 39.0696 39.1957 39.3255 39.3765 39.5789 39.7148 39.7768 39.9651 40.2565 40.3119 40.5102 40.5568 40.6286 40.8122 40.9993 41.1343 41.2852 41.3936 41.4501 41.6423 41.8203 41.9996 42.0940 42.1615 42.3174 42.4808 42.5219 42.5499 42.7623 42.9799 43.0940 43.1827 43.3549 43.3925 43.4533 43.5833 43.7757 43.9803 44.0224 44.1623 44.2667 44.4523 44.5861 44.7140 44.7489 44.8809 45.1022 45.1597 45.4169 45.4408 45.5853 45.6457 45.9615 46.0566 46.0953 46.2005 46.3184 46.5702 46.6385 46.8555 46.9850 47.2028 47.3373 47.4167 47.5234 47.6386 47.9050 48.1013 48.2011 48.3206 48.4136 48.6198 48.7417 48.7768 49.0520 49.2175 49.2682 49.5940 49.7928 49.8899 50.0998 50.3307 50.4850 50.5708 50.7202 50.8501 51.1375 51.5585 51.9796 52.0924 52.3058 52.5410 52.7580 52.8092 53.1726 53.2688 53.4446 53.5308 53.8661 54.3096 54.7854 54.8384 55.2451 55.2863 55.8601 56.0470 56.4529 56.5189 56.7695 56.8766 57.2106 57.3438 57.4739 57.9805 58.1646 58.2083 58.4827 58.6081 58.6603 58.9095 59.1007 59.6862 59.7573 59.8589 60.1825 60.4847 60.6695 60.8819 61.1329 61.4842 61.6309 61.8483 61.9273 62.2181 62.5601 62.8678 62.9497 63.1128 63.4945 63.6390 63.9883 64.5311 64.7228 64.9011 65.0793 65.2389 65.5222 65.7584 66.1026 66.5462 66.9189 67.0479 67.2746 67.5104 67.8345 67.9209 68.1423 68.6571 68.8489 69.0934 69.1918 69.5062 69.6489 69.9440 70.1094 70.2829 70.5314 70.8573 71.1519 71.2502 71.4573 71.6741 72.0283 72.2238 72.5320 72.6966 72.8158 72.9369 73.0641 73.4504 73.6730 73.9033 74.0118 74.2778 74.5057 74.8542 75.0585 75.1262 75.2937 75.3574 75.6002 75.7015 76.0054 76.1613 76.4678 76.6701 76.8640 77.1290 77.2253 77.3233 77.6089 77.7659 77.8634 77.9282 78.0081 78.1466 78.5037 78.5433 78.5761 78.6768 78.7433 78.9413 79.1897 79.2257 79.2915 79.5765 79.6403 79.7217 79.8415 80.0404 80.1161 80.2498 80.3072 80.4723 80.5493 80.8844 81.0104 81.3251 81.4142 81.5172 81.7615 81.8213 81.9584 82.0297 82.1270 82.2567 82.3326 82.4785 82.5792 82.7561 82.9960 83.0444 83.1799 83.4145 83.4910 83.6305 83.7127 83.7722 83.8834 84.1098 84.2718 84.4625 84.5443 84.6061 84.7985 84.8468 84.8958 84.9630 85.3326 85.3604 85.4535 85.5274 85.7221 85.8101 85.9484 86.0644 86.0950 86.1675 86.2601 86.5026 86.5460 86.6056 86.8880 87.1135 87.1949 87.2137 87.2809 87.4814 87.5623 87.5810 87.7500 87.8952 88.1768 88.2603 88.4805 88.6213 88.8348 88.8514 88.9751 89.0822 89.1701 89.3549 89.4741 89.5067 89.6464 89.8644 89.8932 90.0169 90.1452 90.3335 90.5169 90.6444 90.7876 90.9668 91.1620 91.2847 91.3824 91.3964 91.6819 91.8132 92.0737 92.2890 92.3876 92.5126 92.6577 92.7622 92.8610 92.9471 93.0180 93.2000 93.2765 93.3061 93.4269 93.5895 93.6632 93.8091 93.9564 94.0739 94.1572 94.2746 94.4239 94.5356 94.6331 94.7052 94.8525 95.0168 95.1446 95.3150 95.4017 95.5199 95.5730 95.7051 95.8637 95.9378 96.1352 96.2956 96.4140 96.5590 96.7731 96.8640 97.0230 97.2253 97.4480 97.4696 97.5769 97.6799 97.8350 98.0323 98.2681 98.3747 98.5086 98.7065 98.7524 98.9264 99.0568 99.1563 99.1907 99.4210 99.4951 99.5947 99.7086 99.8663 100.0677 100.1149 100.2626 100.3807 100.5999 100.7355 100.8335 101.0905 101.2670 101.2769 101.3727 101.8701 101.9926 102.1009 102.2043 102.2942 102.5607 102.5947 102.7663 102.8448 103.0208 103.1905 103.2892 103.6371 103.8376 104.0077 104.1358 104.2305 104.3843 104.5016 104.8723 105.1040 105.3073 105.4815 105.5724 105.6686 105.8198 105.8642 106.0593 106.1801 106.2511 106.3557 106.3992 106.7413 106.8223 106.9241 106.9978 107.3726 107.5703 107.6422 108.0306 108.1125 108.1926 108.4884 108.5806 108.6402 108.7852 109.0364 109.1550 109.1966 109.2270 109.4472 109.5803 109.6347 109.9001 110.0377 110.2141 110.3811 110.5438 110.6928 110.7973 110.8443 111.1062 111.3245 111.3690 111.5274 111.5890 111.8483 112.0580 112.1377 112.2123 112.5360 112.6005 112.7757 112.8163 112.8801 113.0222 113.2361 113.3946 113.4104 113.6502 113.7420 114.0224 114.1570 114.3265 114.6571 114.7550 115.0436 115.1755 115.3356 115.4569 115.4708 115.6542 115.7815 115.8233 115.9193 116.0605 116.1852 116.2302 116.4190 116.6858 116.8844 116.9846 117.1008 117.2124 117.2721 117.3937 117.4471 117.5837 117.7249 117.8578 118.0852 118.1828 118.2633 118.3609 118.5737 118.6412 118.7671 118.9513 119.1501 119.3076 119.5340 119.6261 119.8639 119.9873 120.0106 120.3039 120.5052 120.5667 120.9323 120.9734 121.0772 121.3581 121.3982 121.7704 121.9827 122.1225 122.2191 122.6042 122.7937 122.9736 123.3035 123.3837 123.5051 123.8144 123.9161 124.0823 124.3391 124.4543 124.9569 125.2164 125.4944 125.7687 125.9417 126.3009 126.3964 126.4989 126.6704 126.8211 127.1922 127.3844 127.5690 127.7897 128.1785 128.3487 128.6149 128.7376 129.0636 129.3555 129.4600 129.6071 129.8075 130.0037 130.2236 130.3267 130.4913 130.6806 130.8385 130.9352 131.0533 131.2418 131.2780 131.5119 131.9229 132.3648 132.4219 132.4880 132.8271 133.0819 133.3246 133.5157 133.8008 133.8399 134.0937 134.1552 134.4928 134.6102 134.6952 134.7966 134.9621 135.2557 135.4889 135.7042 136.2127 136.7469 136.8600 136.9006 137.4360 137.8184 138.2866 138.6020 138.8865 138.9811 139.2365 139.3546 139.4831 139.9189 140.3826 140.5772 140.7928 141.0711 141.2626 141.5622 142.0030 142.1297 142.2049 142.4747 142.5483 142.9000 143.0444 143.2556 143.5879 143.6336 144.1730 144.4697 144.7569 144.8420 144.9816 145.1415 145.1958 145.3570 145.5577 145.7312 145.9352 146.1396 146.3825 146.8344 146.9425 147.2968 147.4260 147.7263 147.8354 148.3140 148.5662 148.6685 149.0098 149.1253 149.3102 149.4495 149.7998 149.9368 150.0283 150.1690 150.3664 150.5400 150.6674 151.0698 151.2282 151.4049 151.6895 151.8140 152.0000 152.1164 152.1510 152.3102 152.4764 152.8275 152.9992 153.2513 153.3708 154.0193 154.0222 154.2506 154.8107 155.2106 155.7326 156.0385 156.2452 157.0514 157.3475 157.6198 157.7065 157.8413 158.0927 158.2216 158.5679 159.0960 159.2619 159.5398 159.6247 159.7985 160.2865 160.6447 160.7401 160.9473 161.0751 161.7015 162.3463 162.7294 162.9671 163.7318 164.6807 165.1188 167.9871 168.2294 168.5805 169.1534 169.5378 172.0636 172.1585 172.4399 176.0156 178.4183 178.4782 179.2364 182.0238 184.6197 185.1899 185.9143 186.4254 188.3959 188.8241 189.1498 189.6343 192.2632 194.0323 195.9041 198.8945 201.3918 204.2979 204.3693 206.9936 618.1475 621.8508 622.1977 626.6324 630.8764 632.7413 634.6298 635.4577 636.1196 637.3173 638.8716 639.2971 639.9116 641.7904 642.2100 643.1107 645.3557 647.4233 650.1772 651.5088 651.7671 659.3690 1200.4282 1206.6579 1209.7331</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="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.294489 -0.505626 -0.287939 0.117358 0.004244 -0.074343 -0.289310 -0.275317 -0.250523 0.414234 -0.064606 -0.227124 -0.268117 0.087102 -0.090805 -0.308013 -0.037156 0.199250 -0.036127 0.031541 -0.221492 -0.190813 -0.158710 -0.147125 -0.185433 0.099610 0.093551 0.101496 0.092120 0.098432 0.089806 0.095491 0.098768 0.119105 0.103320 0.093040 0.085908 0.092713 0.093104 0.111200 0.117541 0.120011 0.169676 0.178860 0.112745 0.104572 0.150170 0.142815 0.175836 0.159829 0.159618</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2945 8.5056 8.2879 5.8826 5.9958 6.0743 6.2893 6.2753 6.2505 5.5858 6.0646 6.2271 6.2681 5.9129 6.0908 6.3080 6.0372 5.8008 6.0361 5.9685 6.2215 6.1908 6.1587 6.1471 6.1854 0.9004 0.9064 0.8985 0.9079 0.9016 0.9102 0.9045 0.9012 0.8809 0.8967 0.9070 0.9141 0.9073 0.9069 0.8888 0.8825 0.8800 0.8303 0.8211 0.8873 0.8954 0.8498 0.8572 0.8242 0.8402 0.8404</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2945 -0.5056 -0.2879 0.1174 0.0042 -0.0743 -0.2893 -0.2753 -0.2505 0.4142 -0.0646 -0.2271 -0.2681 0.0871 -0.0908 -0.3080 -0.0372 0.1992 -0.0361 0.0315 -0.2215 -0.1908 -0.1587 -0.1471 -0.1854 0.0996 0.0936 0.1015 0.0921 0.0984 0.0898 0.0955 0.0988 0.1191 0.1033 0.0930 0.0859 0.0927 0.0931 0.1112 0.1175 0.1200 0.1697 0.1789 0.1127 0.1046 0.1502 0.1428 0.1758 0.1598 0.1596</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1099 1.9877 2.2646 3.7242 3.7945 3.8014 3.9166 3.8918 3.8617 4.1439 3.7454 3.9150 3.9318 3.8274 3.7168 3.9642 3.9663 3.6527 3.8206 3.6489 3.9053 3.9295 3.8763 3.8825 3.9228 1.0246 1.0348 0.9999 1.0055 1.0011 1.0208 0.9997 0.9994 1.0111 0.9970 1.0073 0.9987 0.9960 1.0097 0.9988 1.0127 0.9978 1.0131 0.9934 1.0046 1.0123 0.9906 1.0022 0.9782 0.9894 0.9916</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1099 1.9877 2.2646 3.7242 3.7945 3.8014 3.9166 3.8918 3.8617 4.1439 3.7454 3.9150 3.9318 3.8274 3.7168 3.9642 3.9663 3.6527 3.8206 3.6489 3.9053 3.9295 3.8763 3.8825 3.9228 1.0246 1.0348 0.9999 1.0055 1.0011 1.0208 0.9997 0.9994 1.0111 0.9970 1.0073 0.9987 0.9960 1.0097 0.9988 1.0127 0.9978 1.0131 0.9934 1.0046 1.0123 0.9906 1.0022 0.9782 0.9894 0.9916</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 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="53">1.1795 0.8449 1.8308 1.1317 1.0541 0.9313 0.8925 0.9369 0.9314 0.8364 1.0152 1.0085 1.0402 1.0147 0.9952 0.9913 0.9897 0.9932 0.9881 0.9939 1.8359 0.9694 0.9642 0.9589 0.9811 1.0026 0.9822 0.9845 1.0079 0.9823 0.9198 1.0171 0.9828 1.1905 1.6806 1.6686 0.9405 0.9691 0.9176 0.9059 1.0043 1.0058 1.3524 1.3727 1.4361 0.9720 1.4279 0.9875 1.4042 0.9724 1.4172 0.9843 0.9823</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025732682</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.764921566397</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">14.50159 -14.70470 -0.20311 20.18433 -19.54976 0.63457 1.80437 -2.33230 -0.52793</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.85008</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.16074</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
