<?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="1.873571"
                        y3="-2.278976"
                        z3="0.356257"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.449562"
                        y3="-1.620327"
                        z3="-1.73783"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.437404"
                        y3="-2.720368"
                        z3="-0.320899"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.376225"
                        y3="1.116814"
                        z3="-0.121025"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.509118"
                        y3="1.081606"
                        z3="-1.107225"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.337361"
                        y3="-0.06531"
                        z3="-0.150702"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.48052"
                        y3="2.024838"
                        z3="1.078572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.036238"
                        y3="0.973282"
                        z3="-0.632793"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.68859"
                        y3="1.972419"
                        z3="-0.980552"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.851742"
                        y3="-1.375865"
                        z3="-0.625359"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.902682"
                        y3="3.070281"
                        z3="-1.711439"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.136092"
                        y3="3.900714"
                        z3="-1.524902"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.952583"
                        y3="3.570683"
                        z3="-2.755796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.109368"
                        y3="-3.481368"
                        z3="0.165516"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.33917"
                        y3="-3.157488"
                        z3="0.245918"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.025492"
                        y3="-2.610258"
                        z3="1.378206"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.24985"
                        y3="-3.191378"
                        z3="-0.753594"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.292781"
                        y3="-2.358102"
                        z3="0.975895"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.445245"
                        y3="-1.689103"
                        z3="1.637184"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.411461"
                        y3="-0.197856"
                        z3="1.393134"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.833014"
                        y3="0.654817"
                        z3="2.329153"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.899604"
                        y3="0.342172"
                        z3="0.206104"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.744522"
                        y3="2.019177"
                        z3="2.087411"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.811695"
                        y3="1.705897"
                        z3="-0.038537"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.233041"
                        y3="2.549093"
                        z3="0.901189"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.19872"
                        y3="0.864316"
                        z3="-2.12517"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.018308"
                        y3="-0.112285"
                        z3="0.693491"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.174915"
                        y3="3.040242"
                        z3="0.815888"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.492093"
                        y3="2.079499"
                        z3="1.480136"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.823453"
                        y3="1.680256"
                        z3="1.879879"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.683029"
                        y3="0.513079"
                        z3="0.118022"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.106663"
                        y3="0.381652"
                        z3="-1.543429"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.445489"
                        y3="1.960596"
                        z3="-0.856595"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.428371"
                        y3="1.701823"
                        z3="-0.232165"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.711339"
                        y3="3.965823"
                        z3="-2.452579"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.881285"
                        y3="4.927615"
                        z3="-1.249019"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.791503"
                        y3="3.498432"
                        z3="-0.752146"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.438505"
                        y3="3.624763"
                        z3="-3.733751"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.059846"
                        y3="2.956321"
                        z3="-2.859436"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.626161"
                        y3="4.587249"
                        z3="-2.520075"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.421276"
                        y3="-4.135389"
                        z3="0.978718"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.364503"
                        y3="-3.969661"
                        z3="-0.776114"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.617915"
                        y3="-2.416504"
                        z3="2.358581"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.199293"
                        y3="-3.518019"
                        z3="-1.780693"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.396394"
                        y3="-1.890658"
                        z3="2.708049"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.384288"
                        y3="-2.114632"
                        z3="1.275608"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.446393"
                        y3="0.248263"
                        z3="3.25667"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.354893"
                        y3="-0.306138"
                        z3="-0.53372"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.294024"
                        y3="2.668287"
                        z3="2.827828"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.198247"
                        y3="2.111259"
                        z3="-0.965123"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.165521"
                        y3="3.612666"
                        z3="0.711065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" 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 a41" order="S"/>
                  <bond atomRefs2="a14 a42" 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 a46" order="S"/>
                  <bond atomRefs2="a19 a45" 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 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" 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:1.8736,-2.279,.3563;1.4496,-1.6203,-1.7378;-2.4374,-2.7204,-.3209;1.3762,1.1168,-.121;2.5091,1.0816,-1.1072;2.3374,-.0653,-.1507;1.4805,2.0248,1.0786;-.0362,.9733,-.6328;3.6886,1.9724,-.9806;1.8517,-1.3759,-.6254;3.9027,3.0703,-1.7114;5.1361,3.9007,-1.5249;2.9526,3.5707,-2.7558;1.1094,-3.4814,.1655;-.3392,-3.1575,.2459;-1.0255,-2.6103,1.3782;-1.2498,-3.1914,-.7536;-2.2928,-2.3581,.9759;-3.4452,-1.6891,1.6372;-3.4115,-.1979,1.3931;-2.833,.6548,2.3292;-3.8996,.3422,.2061;-2.7445,2.0192,2.0874;-3.8117,1.7059,-.0385;-3.233,2.5491,.9012;2.1987,.8643,-2.1252;3.0183,-.1123,.6935;1.1749,3.0402,.8159;2.4921,2.0795,1.4801;.8235,1.6803,1.8799;-.683,.5131,.118;-.1067,.3817,-1.5434;-.4455,1.9606,-.8566;4.4284,1.7018,-.2322;5.7113,3.9658,-2.4526;4.8813,4.9276,-1.249;5.7915,3.4984,-.7521;3.4385,3.6248,-3.7338;2.0598,2.9563,-2.8594;2.6262,4.5872,-2.5201;1.4213,-4.1354,.9787;1.3645,-3.9697,-.7761;-.6179,-2.4165,2.3586;-1.1993,-3.518,-1.7807;-3.3964,-1.8907,2.708;-4.3843,-2.1146,1.2756;-2.4464,.2483,3.2567;-4.3549,-.3061,-.5337;-2.294,2.6683,2.8278;-4.1982,2.1113,-.9651;-3.1655,3.6127,.7111;</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">2195.7985986416 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">1</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">7.313e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.570 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">0.595 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.176 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="1.87357101"
                                 y3="-2.27897645"
                                 z3="0.3562565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.4495624"
                                 y3="-1.62032692"
                                 z3="-1.73782992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.43740361"
                                 y3="-2.72036825"
                                 z3="-0.32089919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.37622511"
                                 y3="1.11681361"
                                 z3="-0.12102532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.50911775"
                                 y3="1.08160552"
                                 z3="-1.10722485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.33736082"
                                 y3="-0.06531045"
                                 z3="-0.15070196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.48052023"
                                 y3="2.02483761"
                                 z3="1.07857174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.03623791"
                                 y3="0.97328183"
                                 z3="-0.63279304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.68858996"
                                 y3="1.97241914"
                                 z3="-0.98055166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.85174196"
                                 y3="-1.37586499"
                                 z3="-0.62535858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.90268239"
                                 y3="3.07028075"
                                 z3="-1.71143874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.13609178"
                                 y3="3.90071418"
                                 z3="-1.52490156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.95258332"
                                 y3="3.57068267"
                                 z3="-2.7557958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.1093675"
                                 y3="-3.48136766"
                                 z3="0.16551596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.33917011"
                                 y3="-3.15748811"
                                 z3="0.24591828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.02549246"
                                 y3="-2.61025806"
                                 z3="1.37820559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.2498499"
                                 y3="-3.19137769"
                                 z3="-0.75359374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2927812"
                                 y3="-2.35810177"
                                 z3="0.97589476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.44524513"
                                 y3="-1.68910252"
                                 z3="1.63718363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.41146123"
                                 y3="-0.19785637"
                                 z3="1.39313448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.83301376"
                                 y3="0.6548173"
                                 z3="2.32915275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.89960351"
                                 y3="0.34217155"
                                 z3="0.2061044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.74452158"
                                 y3="2.01917727"
                                 z3="2.08741149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.81169488"
                                 y3="1.70589703"
                                 z3="-0.03853727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.23304139"
                                 y3="2.54909338"
                                 z3="0.90118883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.19872034"
                                 y3="0.86431599"
                                 z3="-2.12516955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.01830842"
                                 y3="-0.11228533"
                                 z3="0.69349125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.17491452"
                                 y3="3.04024249"
                                 z3="0.81588804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.49209261"
                                 y3="2.07949911"
                                 z3="1.48013551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.82345268"
                                 y3="1.68025582"
                                 z3="1.87987863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.6830293"
                                 y3="0.51307948"
                                 z3="0.11802173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.1066633"
                                 y3="0.38165182"
                                 z3="-1.54342907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.44548942"
                                 y3="1.96059597"
                                 z3="-0.85659465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.42837074"
                                 y3="1.70182326"
                                 z3="-0.23216468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.71133898"
                                 y3="3.96582336"
                                 z3="-2.45257876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.88128504"
                                 y3="4.92761492"
                                 z3="-1.24901911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.79150312"
                                 y3="3.49843247"
                                 z3="-0.75214555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.43850524"
                                 y3="3.62476327"
                                 z3="-3.73375122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.05984626"
                                 y3="2.9563205"
                                 z3="-2.85943601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.6261611"
                                 y3="4.58724875"
                                 z3="-2.52007526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.42127609"
                                 y3="-4.13538876"
                                 z3="0.97871761">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.36450342"
                                 y3="-3.96966141"
                                 z3="-0.77611446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.61791463"
                                 y3="-2.41650382"
                                 z3="2.35858108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.19929255"
                                 y3="-3.51801927"
                                 z3="-1.78069342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.39639414"
                                 y3="-1.89065836"
                                 z3="2.70804929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.38428768"
                                 y3="-2.11463229"
                                 z3="1.27560816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.44639341"
                                 y3="0.24826336"
                                 z3="3.25667039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.35489267"
                                 y3="-0.30613782"
                                 z3="-0.53371957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.29402379"
                                 y3="2.66828706"
                                 z3="2.82782814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.19824677"
                                 y3="2.11125856"
                                 z3="-0.9651225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.16552072"
                                 y3="3.61266641"
                                 z3="0.71106518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" 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 a41" order="S"/>
                           <bond atomRefs2="a14 a42" 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 a46" order="S"/>
                           <bond atomRefs2="a19 a45" 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 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" 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:1.8736,-2.279,.3563;1.4496,-1.6203,-1.7378;-2.4374,-2.7204,-.3209;1.3762,1.1168,-.121;2.5091,1.0816,-1.1072;2.3374,-.0653,-.1507;1.4805,2.0248,1.0786;-.0362,.9733,-.6328;3.6886,1.9724,-.9806;1.8517,-1.3759,-.6254;3.9027,3.0703,-1.7114;5.1361,3.9007,-1.5249;2.9526,3.5707,-2.7558;1.1094,-3.4814,.1655;-.3392,-3.1575,.2459;-1.0255,-2.6103,1.3782;-1.2498,-3.1914,-.7536;-2.2928,-2.3581,.9759;-3.4452,-1.6891,1.6372;-3.4115,-.1979,1.3931;-2.833,.6548,2.3292;-3.8996,.3422,.2061;-2.7445,2.0192,2.0874;-3.8117,1.7059,-.0385;-3.233,2.5491,.9012;2.1987,.8643,-2.1252;3.0183,-.1123,.6935;1.1749,3.0402,.8159;2.4921,2.0795,1.4801;.8235,1.6803,1.8799;-.683,.5131,.118;-.1067,.3817,-1.5434;-.4455,1.9606,-.8566;4.4284,1.7018,-.2322;5.7113,3.9658,-2.4526;4.8813,4.9276,-1.249;5.7915,3.4984,-.7521;3.4385,3.6248,-3.7338;2.0598,2.9563,-2.8594;2.6262,4.5872,-2.5201;1.4213,-4.1354,.9787;1.3645,-3.9697,-.7761;-.6179,-2.4165,2.3586;-1.1993,-3.518,-1.7807;-3.3964,-1.8907,2.708;-4.3843,-2.1146,1.2756;-2.4464,.2483,3.2567;-4.3549,-.3061,-.5337;-2.294,2.6683,2.8278;-4.1982,2.1113,-.9651;-3.1655,3.6127,.7111;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.873571"
                        y3="-2.278976"
                        z3="0.356257"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.449562"
                        y3="-1.620327"
                        z3="-1.73783"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.437404"
                        y3="-2.720368"
                        z3="-0.320899"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.376225"
                        y3="1.116814"
                        z3="-0.121025"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.509118"
                        y3="1.081606"
                        z3="-1.107225"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.337361"
                        y3="-0.06531"
                        z3="-0.150702"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.48052"
                        y3="2.024838"
                        z3="1.078572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.036238"
                        y3="0.973282"
                        z3="-0.632793"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.68859"
                        y3="1.972419"
                        z3="-0.980552"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.851742"
                        y3="-1.375865"
                        z3="-0.625359"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.902682"
                        y3="3.070281"
                        z3="-1.711439"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.136092"
                        y3="3.900714"
                        z3="-1.524902"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.952583"
                        y3="3.570683"
                        z3="-2.755796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.109368"
                        y3="-3.481368"
                        z3="0.165516"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.33917"
                        y3="-3.157488"
                        z3="0.245918"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.025492"
                        y3="-2.610258"
                        z3="1.378206"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.24985"
                        y3="-3.191378"
                        z3="-0.753594"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.292781"
                        y3="-2.358102"
                        z3="0.975895"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.445245"
                        y3="-1.689103"
                        z3="1.637184"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.411461"
                        y3="-0.197856"
                        z3="1.393134"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.833014"
                        y3="0.654817"
                        z3="2.329153"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.899604"
                        y3="0.342172"
                        z3="0.206104"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.744522"
                        y3="2.019177"
                        z3="2.087411"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.811695"
                        y3="1.705897"
                        z3="-0.038537"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.233041"
                        y3="2.549093"
                        z3="0.901189"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.19872"
                        y3="0.864316"
                        z3="-2.12517"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.018308"
                        y3="-0.112285"
                        z3="0.693491"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.174915"
                        y3="3.040242"
                        z3="0.815888"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.492093"
                        y3="2.079499"
                        z3="1.480136"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.823453"
                        y3="1.680256"
                        z3="1.879879"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.683029"
                        y3="0.513079"
                        z3="0.118022"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.106663"
                        y3="0.381652"
                        z3="-1.543429"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.445489"
                        y3="1.960596"
                        z3="-0.856595"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.428371"
                        y3="1.701823"
                        z3="-0.232165"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.711339"
                        y3="3.965823"
                        z3="-2.452579"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.881285"
                        y3="4.927615"
                        z3="-1.249019"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.791503"
                        y3="3.498432"
                        z3="-0.752146"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.438505"
                        y3="3.624763"
                        z3="-3.733751"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.059846"
                        y3="2.956321"
                        z3="-2.859436"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.626161"
                        y3="4.587249"
                        z3="-2.520075"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.421276"
                        y3="-4.135389"
                        z3="0.978718"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.364503"
                        y3="-3.969661"
                        z3="-0.776114"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.617915"
                        y3="-2.416504"
                        z3="2.358581"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.199293"
                        y3="-3.518019"
                        z3="-1.780693"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.396394"
                        y3="-1.890658"
                        z3="2.708049"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.384288"
                        y3="-2.114632"
                        z3="1.275608"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.446393"
                        y3="0.248263"
                        z3="3.25667"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.354893"
                        y3="-0.306138"
                        z3="-0.53372"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.294024"
                        y3="2.668287"
                        z3="2.827828"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.198247"
                        y3="2.111259"
                        z3="-0.965123"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.165521"
                        y3="3.612666"
                        z3="0.711065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" 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 a41" order="S"/>
                  <bond atomRefs2="a14 a42" 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 a46" order="S"/>
                  <bond atomRefs2="a19 a45" 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 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" 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:1.8736,-2.279,.3563;1.4496,-1.6203,-1.7378;-2.4374,-2.7204,-.3209;1.3762,1.1168,-.121;2.5091,1.0816,-1.1072;2.3374,-.0653,-.1507;1.4805,2.0248,1.0786;-.0362,.9733,-.6328;3.6886,1.9724,-.9806;1.8517,-1.3759,-.6254;3.9027,3.0703,-1.7114;5.1361,3.9007,-1.5249;2.9526,3.5707,-2.7558;1.1094,-3.4814,.1655;-.3392,-3.1575,.2459;-1.0255,-2.6103,1.3782;-1.2498,-3.1914,-.7536;-2.2928,-2.3581,.9759;-3.4452,-1.6891,1.6372;-3.4115,-.1979,1.3931;-2.833,.6548,2.3292;-3.8996,.3422,.2061;-2.7445,2.0192,2.0874;-3.8117,1.7059,-.0385;-3.233,2.5491,.9012;2.1987,.8643,-2.1252;3.0183,-.1123,.6935;1.1749,3.0402,.8159;2.4921,2.0795,1.4801;.8235,1.6803,1.8799;-.683,.5131,.118;-.1067,.3817,-1.5434;-.4455,1.9606,-.8566;4.4284,1.7018,-.2322;5.7113,3.9658,-2.4526;4.8813,4.9276,-1.249;5.7915,3.4984,-.7521;3.4385,3.6248,-3.7338;2.0598,2.9563,-2.8594;2.6262,4.5872,-2.5201;1.4213,-4.1354,.9787;1.3645,-3.9697,-.7761;-.6179,-2.4165,2.3586;-1.1993,-3.518,-1.7807;-3.3964,-1.8907,2.708;-4.3843,-2.1146,1.2756;-2.4464,.2483,3.2567;-4.3549,-.3061,-.5337;-2.294,2.6683,2.8278;-4.1982,2.1113,-.9651;-3.1655,3.6127,.7111;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.6280 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3039</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2454.7967</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1453.1294</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! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.75219418</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2195.79859864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3275.55079282</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5831.15168933</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2555.60089651</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02531957</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.61460493</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.86241075</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00454922</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000160290657</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000160290657</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000320581314</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.461786568466</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">-525.2220 -524.5988 -522.9929 -283.2536 -281.2541 -281.1431 -280.8782 -280.2506 -280.0202 -279.9019 -279.8931 -279.7832 -279.7324 -279.7074 -279.6817 -279.6796 -279.6321 -279.6296 -279.6229 -279.4218 -279.2501 -279.1554 -279.1538 -279.1480 -279.1008 -33.6997 -33.5125 -30.9986 -27.3035 -26.7466 -25.4581 -25.1243 -25.0130 -23.6206 -23.4666 -23.2880 -22.9159 -21.9535 -21.7967 -21.6876 -21.5699 -20.2742 -19.4822 -19.1407 -18.9705 -18.1946 -17.9366 -17.7568 -17.3546 -17.0262 -16.7000 -16.3000 -16.1226 -15.7302 -15.5388 -15.3154 -15.2117 -15.0063 -14.9416 -14.6839 -14.5135 -14.4614 -14.2464 -14.0408 -13.9380 -13.7923 -13.5130 -13.4176 -13.4051 -13.1485 -13.1278 -12.8661 -12.8350 -12.7827 -12.5278 -12.4704 -12.3217 -12.0471 -11.9580 -11.8029 -11.6680 -11.4367 -11.1084 -10.6330 -10.5127 -10.2100 -9.8760 -9.3322 -9.2018 -8.4982 -8.3921 1.5764 1.6592 2.2380 2.4745 2.5805 3.0531 3.3394 3.5350 3.8977 3.9541 4.0164 4.1001 4.2991 4.6046 4.6254 4.7214 4.7738 4.9395 5.1140 5.1429 5.2564 5.3493 5.4284 5.5337 5.6105 5.7074 5.8070 5.9156 6.0905 6.1252 6.2031 6.2546 6.3528 6.4067 6.5237 6.6400 6.7330 6.7508 6.8076 6.9583 7.0334 7.2743 7.3963 7.4432 7.5748 7.6069 7.8727 7.9952 8.0325 8.1464 8.2119 8.4537 8.5211 8.6525 8.7800 8.9048 8.9636 9.0770 9.2004 9.4833 9.5208 9.7104 9.7461 9.7841 10.0330 10.1704 10.2764 10.3553 10.4435 10.4763 10.6050 10.7585 10.8371 10.8915 11.0396 11.1008 11.2978 11.4442 11.4816 11.5332 11.6732 11.7118 11.9532 11.9971 12.0785 12.1818 12.2823 12.3687 12.4771 12.5749 12.6287 12.7562 12.8761 12.9857 13.0801 13.2256 13.3343 13.3599 13.4750 13.6784 13.7229 13.7857 13.8721 13.9465 14.0264 14.0948 14.1956 14.3311 14.3941 14.5683 14.5791 14.6289 14.7383 14.7661 14.8325 15.0062 15.0879 15.1254 15.2240 15.3507 15.5218 15.6141 15.6681 15.7043 15.8359 15.8916 16.0135 16.1000 16.1359 16.2063 16.2656 16.3639 16.5228 16.6638 16.6896 16.7690 16.9121 16.9514 17.1809 17.2675 17.4356 17.4686 17.4941 17.6483 17.7077 17.9007 18.0066 18.2190 18.3131 18.5168 18.6208 18.7053 18.7629 18.9696 19.1834 19.3031 19.4608 19.6666 19.8292 19.9012 20.1418 20.2042 20.3712 20.4753 20.5959 20.6785 20.8473 20.9627 21.0112 21.3277 21.5588 21.5678 21.6895 21.8599 21.9441 22.0353 22.2186 22.3919 22.4414 22.5007 22.8153 22.9038 23.0558 23.3308 23.4357 23.4461 23.6639 23.8421 23.9968 24.3285 24.3749 24.5072 24.7109 24.7662 24.9865 25.2551 25.2710 25.4558 25.6134 25.8045 26.1424 26.3987 26.4419 26.5486 26.5804 26.7398 26.9776 27.1491 27.2707 27.4281 27.5873 27.6658 27.8353 27.9626 28.1764 28.3019 28.4751 28.5713 28.6090 28.8103 28.8509 28.9892 29.0070 29.1145 29.3111 29.3901 29.4577 29.5637 29.7264 29.8671 29.9536 30.1456 30.2134 30.3768 30.4755 30.5384 30.7189 30.8422 30.9503 31.1890 31.3473 31.4352 31.6101 31.6186 31.7486 31.9272 32.1388 32.2561 32.3498 32.4541 32.6149 32.7332 32.7680 32.8751 32.9441 33.0872 33.3350 33.4032 33.5538 33.6448 33.8789 33.9756 34.1403 34.2748 34.5025 34.5287 34.7024 34.8277 34.8964 35.1635 35.2313 35.4425 35.6056 35.7892 35.8634 35.9878 36.1980 36.2947 36.4011 36.6478 36.7695 36.8902 36.8941 37.1508 37.2702 37.3834 37.5879 37.6897 37.9079 37.9769 38.0729 38.1654 38.3940 38.5142 38.5306 38.8024 38.8322 39.0379 39.1343 39.1966 39.2798 39.4328 39.5138 39.5622 39.7303 39.8417 39.9714 40.0873 40.1989 40.3776 40.6498 40.7893 40.9039 41.0607 41.2941 41.3362 41.5455 41.6163 41.7442 41.8242 42.0784 42.1762 42.2644 42.3746 42.5106 42.6023 42.6733 42.8470 42.8991 42.9650 43.0951 43.1488 43.3886 43.5753 43.7243 43.9160 44.0269 44.1208 44.2998 44.3997 44.4363 44.6499 44.6926 44.8336 45.0463 45.1248 45.1950 45.5479 45.6041 45.7275 45.8077 46.0223 46.0849 46.1784 46.3745 46.3930 46.4907 46.7199 46.8735 46.9752 47.1220 47.3592 47.4831 47.5767 47.6767 47.8934 47.9953 48.2620 48.3946 48.5449 48.7448 48.8071 49.3399 49.3940 49.5307 49.6594 49.7709 49.8870 49.9626 50.0621 50.4427 50.5872 50.6965 50.9750 51.1313 51.4842 51.7455 51.8223 51.8874 52.2378 52.5545 52.6313 53.0130 53.2173 53.4247 53.5397 53.9375 54.2074 54.5706 54.9199 55.2453 55.4017 55.5404 55.6558 56.1170 56.2724 56.4253 56.7679 57.0904 57.2487 57.4635 57.5637 57.9180 58.0432 58.2607 58.3956 58.6271 58.6723 58.9735 59.1877 59.3713 59.6187 59.8972 60.0617 60.3023 60.4809 60.5625 60.8426 61.1392 61.3798 61.8172 61.9250 62.3116 62.4171 62.5602 62.6713 63.2494 63.4295 63.5716 63.7837 64.1837 64.3034 65.0161 65.1159 65.3011 65.3678 65.7881 66.0460 66.4172 66.5718 66.9532 67.3014 67.4223 67.5643 67.8096 67.8497 68.4186 68.7059 68.9279 69.3381 69.6552 69.8602 70.0290 70.3802 70.6490 70.7745 70.8703 70.9544 71.1498 71.7163 71.8187 71.9977 72.2610 72.6987 72.8054 73.0372 73.2186 73.3390 73.5598 73.7144 73.8509 74.1298 74.6432 74.7078 74.9038 75.0006 75.1780 75.4620 75.5933 75.7328 75.7997 75.8588 76.1620 76.3388 76.5734 76.8464 76.9196 77.2052 77.2637 77.5719 77.5892 77.7844 77.9597 78.1344 78.2020 78.2943 78.4324 78.5571 78.8140 78.9985 79.0744 79.1969 79.3231 79.4797 79.5243 79.5779 79.7341 79.7808 80.0615 80.1688 80.3481 80.5197 80.6233 80.7390 80.8947 81.0006 81.0263 81.3142 81.3747 81.6815 81.8653 81.9089 82.0067 82.1448 82.4519 82.5417 82.6854 82.8500 82.9969 83.0705 83.1389 83.2805 83.3890 83.4347 83.6962 83.8020 84.0245 84.3222 84.3734 84.5135 84.5893 84.6939 84.7805 84.8739 85.0241 85.1160 85.2762 85.4415 85.5223 85.6680 85.7614 85.9756 86.0542 86.1926 86.2505 86.2896 86.3235 86.4284 86.5627 86.8384 86.8627 87.1263 87.2403 87.4323 87.6079 87.6276 87.8595 87.9096 88.0122 88.1371 88.2054 88.2934 88.6397 88.7185 88.8118 89.0184 89.0867 89.1229 89.3255 89.5736 89.6226 89.6600 89.8409 89.9370 90.0506 90.1722 90.3474 90.4548 90.6371 90.7217 90.7788 90.9821 91.1394 91.2262 91.3589 91.7166 91.9509 92.1200 92.3168 92.4168 92.4525 92.6149 92.7363 92.7608 92.8318 92.8977 93.0315 93.1408 93.3294 93.3667 93.5601 93.5954 93.6470 93.7442 93.9154 94.0279 94.0861 94.1354 94.3019 94.5329 94.6255 94.6771 94.8354 94.9291 95.0439 95.2735 95.3476 95.4345 95.5192 95.6167 95.7067 95.9080 96.1143 96.3226 96.4210 96.6512 96.6821 96.8195 96.9213 97.0632 97.2784 97.4433 97.6394 97.6960 97.8991 97.9870 98.1103 98.3044 98.3437 98.5564 98.7829 98.7954 98.9514 99.0180 99.0431 99.1929 99.4145 99.5170 99.5976 99.7839 99.8773 99.9791 100.0618 100.3606 100.4571 100.5775 100.6719 100.7072 100.9679 101.0062 101.4801 101.7856 101.9047 101.9475 102.1075 102.2878 102.5091 102.5865 102.6696 102.7517 103.0620 103.1550 103.4054 103.5574 103.6724 103.7569 103.9048 104.1588 104.1982 104.5003 104.6000 105.0514 105.0676 105.3137 105.4659 105.6313 105.6542 105.7892 105.9878 106.0393 106.2463 106.4173 106.5090 106.7326 106.7821 107.0268 107.0549 107.2411 107.2819 107.4940 107.6350 107.7595 107.9898 108.0289 108.1795 108.6112 108.8684 108.9543 109.0478 109.2265 109.3994 109.5405 109.6187 109.6481 109.7618 109.8757 110.1189 110.2011 110.3043 110.4916 110.6319 110.6896 110.7447 110.8659 111.1231 111.3439 111.3946 111.7021 111.7987 111.8618 112.0517 112.3102 112.4225 112.4951 112.8184 112.8391 112.9121 113.0611 113.2578 113.6585 113.6972 113.8029 114.0251 114.2951 114.3688 114.4609 114.6938 114.7761 114.7841 114.9955 115.0551 115.2011 115.5471 115.6252 115.7015 115.9566 116.1154 116.2437 116.3516 116.4402 116.5169 116.6279 116.8581 117.0896 117.1415 117.3231 117.4383 117.5648 117.6335 117.8921 117.9915 118.0564 118.1935 118.3165 118.4116 118.5233 118.6350 118.8305 118.9021 119.0756 119.2392 119.3288 119.3759 119.4505 119.6996 119.9083 120.1563 120.2935 120.4173 120.6789 120.7458 120.8935 120.9275 121.2090 121.3348 121.4823 121.7612 121.8095 122.0346 122.6627 122.7827 123.0448 123.2479 123.3397 123.4870 123.6115 124.0740 124.1519 124.3307 124.5751 125.0055 125.0730 125.2938 125.5571 125.7882 126.0012 126.2820 126.4555 126.7281 126.7941 126.9146 127.1610 127.2877 127.8693 128.3057 128.5203 128.6538 128.8964 129.0969 129.2688 129.3653 129.4338 129.5779 129.8692 129.9415 130.1902 130.3008 130.5351 130.5799 130.9221 131.1812 131.2740 131.5255 131.5896 131.8186 131.9748 132.0694 132.3587 132.4191 132.7105 132.9308 133.1900 133.4640 133.8394 134.0034 134.2980 134.5223 134.5548 134.8854 134.9761 135.3333 135.5626 135.6538 136.0252 136.1433 136.4109 136.6342 136.8834 137.1474 137.2417 138.0662 138.5976 138.6498 138.9202 139.1310 139.2707 139.8743 140.1998 140.4007 140.5616 140.9016 141.0034 141.3906 141.4936 141.6431 141.8232 141.9274 142.3343 142.6987 142.8309 143.0625 143.3524 143.6065 143.7031 144.3116 144.4474 144.6543 144.7647 144.9015 144.9509 145.0578 145.4252 145.7393 145.9072 146.0525 146.1710 146.3177 146.6529 147.0452 147.0985 147.6616 147.7789 147.9272 148.1061 148.3202 148.6372 148.8174 148.9071 149.0207 149.1833 149.3538 149.5595 149.6814 149.9221 150.0597 150.4280 150.5459 150.8283 151.0810 151.2447 151.5515 151.8116 152.0613 152.1681 152.3760 152.5545 152.5914 152.8655 153.0373 153.3454 153.4572 154.1075 154.2511 154.4222 154.7687 155.2881 155.3351 155.9153 156.4391 156.7868 156.9395 157.0382 157.7501 157.8500 158.1225 158.3026 158.6942 159.1587 159.2878 159.6052 159.9369 160.1366 160.2211 160.7645 161.0089 161.3935 161.5187 161.7591 161.9644 162.2746 162.5093 163.4554 164.7043 165.2655 167.1036 167.9794 168.5435 169.0181 169.7549 171.8568 172.0121 173.3367 175.8597 178.3691 179.0379 179.6381 181.6935 184.5405 185.5207 186.2383 186.9638 188.7246 188.9641 189.3472 189.7887 192.1946 193.6974 196.0273 199.4618 201.6079 204.4577 204.6559 206.5276 621.9552 622.3503 623.8428 628.8516 630.8149 632.9072 634.8498 635.1087 636.5542 637.0810 638.4467 639.1728 639.3541 641.5714 642.5610 643.1945 644.9083 648.4411 651.0285 651.2879 651.7768 659.3156 1200.2264 1206.7690 1210.4837</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">-0.284450 -0.456561 -0.273362 0.214252 -0.019681 -0.120771 -0.281444 -0.294723 -0.269625 0.368085 -0.029463 -0.228616 -0.250788 0.093384 -0.056629 -0.351796 -0.030648 0.215005 -0.062406 0.039882 -0.169208 -0.186738 -0.168891 -0.154826 -0.171212 0.095954 0.092960 0.096996 0.094264 0.094214 0.048790 0.101529 0.104589 0.118621 0.093891 0.092659 0.088751 0.097799 0.087433 0.095000 0.120433 0.115570 0.157162 0.172154 0.107924 0.112828 0.136364 0.137677 0.156373 0.155020 0.156277</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">8.2845 8.4566 8.2734 5.7857 6.0197 6.1208 6.2814 6.2947 6.2696 5.6319 6.0295 6.2286 6.2508 5.9066 6.0566 6.3518 6.0306 5.7850 6.0624 5.9601 6.1692 6.1867 6.1689 6.1548 6.1712 0.9040 0.9070 0.9030 0.9057 0.9058 0.9512 0.8985 0.8954 0.8814 0.9061 0.9073 0.9112 0.9022 0.9126 0.9050 0.8796 0.8844 0.8428 0.8278 0.8921 0.8872 0.8636 0.8623 0.8436 0.8450 0.8437</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">-0.2845 -0.4566 -0.2734 0.2143 -0.0197 -0.1208 -0.2814 -0.2947 -0.2696 0.3681 -0.0295 -0.2286 -0.2508 0.0934 -0.0566 -0.3518 -0.0306 0.2150 -0.0624 0.0399 -0.1692 -0.1867 -0.1689 -0.1548 -0.1712 0.0960 0.0930 0.0970 0.0943 0.0942 0.0488 0.1015 0.1046 0.1186 0.0939 0.0927 0.0888 0.0978 0.0874 0.0950 0.1204 0.1156 0.1572 0.1722 0.1079 0.1128 0.1364 0.1377 0.1564 0.1550 0.1563</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1058 2.0498 2.2716 3.5995 3.8099 3.8692 3.9047 3.9036 3.8701 4.2504 3.7076 3.9282 3.9420 3.8416 3.6349 3.9694 3.9539 3.6034 3.8168 3.6050 3.8813 3.9277 3.8649 3.8875 3.8604 1.0263 1.0361 1.0021 1.0045 1.0044 1.0106 1.0240 1.0005 1.0080 0.9954 0.9963 1.0079 0.9982 1.0090 0.9977 0.9915 1.0088 1.0114 0.9989 1.0110 1.0128 1.0044 1.0106 0.9915 0.9917 0.9915</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1058 2.0498 2.2716 3.5995 3.8099 3.8692 3.9047 3.9036 3.8701 4.2504 3.7076 3.9282 3.9420 3.8416 3.6349 3.9694 3.9539 3.6034 3.8168 3.6050 3.8813 3.9277 3.8649 3.8875 3.8604 1.0263 1.0361 1.0021 1.0045 1.0044 1.0106 1.0240 1.0005 1.0080 0.9954 0.9963 1.0079 0.9982 1.0090 0.9977 0.9915 1.0088 1.0114 0.9989 1.0110 1.0128 1.0044 1.0106 0.9915 0.9917 0.9915</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">1.1818 0.8640 1.9358 1.1293 1.0521 0.8859 0.8739 0.9246 0.9110 0.9721 0.9514 0.9995 1.0307 1.0089 0.9965 0.9872 0.9946 0.9987 0.9948 0.9921 1.8485 0.9970 0.9672 0.9623 0.9811 0.9822 0.9998 0.9847 1.0044 0.9823 0.9187 0.9767 1.0211 1.1777 1.6532 1.6289 0.9833 0.9724 0.9097 0.8754 1.0175 1.0144 1.3424 1.3595 1.4179 1.0016 1.4385 0.9910 1.3852 0.9919 1.3927 0.9874 0.9897</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">-0.027447541</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.779641722406</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">12.94024 -13.00387 -0.06363 24.06875 -23.56807 0.50068 -2.62493 3.74219 1.11726</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.22597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.11616</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
