<?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="1.237545"
                        y3="-1.917551"
                        z3="-1.298651"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.292859"
                        y3="0.065964"
                        z3="-1.730806"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.630787"
                        y3="-3.385389"
                        z3="1.641331"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.644662"
                        y3="1.005849"
                        z3="0.14419"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.965187"
                        y3="1.359622"
                        z3="-1.276635"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.553039"
                        y3="-0.05322"
                        z3="-0.947177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.776336"
                        y3="0.83609"
                        z3="1.126454"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.395884"
                        y3="1.575565"
                        z3="0.770352"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.357698"
                        y3="1.60779"
                        z3="-1.727018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.248005"
                        y3="-0.58779"
                        z3="-1.372894"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.897537"
                        y3="2.812093"
                        z3="-1.933867"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.315798"
                        y3="2.957683"
                        z3="-2.395144"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.162946"
                        y3="4.099966"
                        z3="-1.724291"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.003379"
                        y3="-2.619723"
                        z3="-1.536479"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.815118"
                        y3="-2.672835"
                        z3="-0.297056"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.700182"
                        y3="-1.675784"
                        z3="0.232136"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.818229"
                        y3="-3.683164"
                        z3="0.602426"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.164854"
                        y3="-2.157584"
                        z3="1.408718"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.075312"
                        y3="-1.608639"
                        z3="2.450517"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.850496"
                        y3="-0.430767"
                        z3="1.927903"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.330795"
                        y3="0.857597"
                        z3="2.01024"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.087277"
                        y3="-0.618767"
                        z3="1.317523"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.034309"
                        y3="1.938467"
                        z3="1.494784"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.7947"
                        y3="0.459444"
                        z3="0.804469"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.268524"
                        y3="1.741881"
                        z3="0.889884"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.199323"
                        y3="1.952822"
                        z3="-1.767928"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.350815"
                        y3="-0.788067"
                        z3="-0.923735"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.457972"
                        y3="0.23077"
                        z3="1.97708"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.093037"
                        y3="1.807151"
                        z3="1.512641"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.648121"
                        y3="0.354837"
                        z3="0.684388"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.648795"
                        y3="2.487113"
                        z3="1.315229"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.957437"
                        y3="0.877737"
                        z3="1.48692"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.631526"
                        y3="1.837402"
                        z3="0.042434"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.979917"
                        y3="0.732193"
                        z3="-1.889161"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.366393"
                        y3="3.49644"
                        z3="-3.344829"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.901712"
                        y3="3.540317"
                        z3="-1.679702"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.806923"
                        y3="1.993971"
                        z3="-2.5282"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.681064"
                        y3="4.717688"
                        z3="-0.986241"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.13364"
                        y3="4.685597"
                        z3="-2.646703"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.139049"
                        y3="3.964104"
                        z3="-1.38011"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.307797"
                        y3="-3.620876"
                        z3="-1.835758"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.540937"
                        y3="-2.171241"
                        z3="-2.367266"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.956484"
                        y3="-0.728892"
                        z3="-0.214664"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.31666"
                        y3="-4.638282"
                        z3="0.632793"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.492758"
                        y3="-1.314584"
                        z3="3.329245"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.762018"
                        y3="-2.391339"
                        z3="2.782781"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.368351"
                        y3="1.017342"
                        z3="2.482363"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.501744"
                        y3="-1.617598"
                        z3="1.246891"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.618469"
                        y3="2.935072"
                        z3="1.568439"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.758145"
                        y3="0.298004"
                        z3="0.338306"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.819748"
                        y3="2.583721"
                        z3="0.491472"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" 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 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2375,-1.9176,-1.2987;.2929,.066,-1.7308;-1.6308,-3.3854,1.6413;2.6447,1.0058,.1442;2.9652,1.3596,-1.2766;2.553,-.0532,-.9472;3.7763,.8361,1.1265;1.3959,1.5756,.7704;4.3577,1.6078,-1.727;1.248,-.5878,-1.3729;4.8975,2.8121,-1.9339;6.3158,2.9577,-2.3951;4.1629,4.1,-1.7243;.0034,-2.6197,-1.5365;-.8151,-2.6728,-.2971;-1.7002,-1.6758,.2321;-.8182,-3.6832,.6024;-2.1649,-2.1576,1.4087;-3.0753,-1.6086,2.4505;-3.8505,-.4308,1.9279;-3.3308,.8576,2.0102;-5.0873,-.6188,1.3175;-4.0343,1.9385,1.4948;-5.7947,.4594,.8045;-5.2685,1.7419,.8899;2.1993,1.9528,-1.7679;3.3508,-.7881,-.9237;3.458,.2308,1.9771;4.093,1.8072,1.5126;4.6481,.3548,.6844;1.6488,2.4871,1.3152;.9574,.8777,1.4869;.6315,1.8374,.0424;4.9799,.7322,-1.8892;6.3664,3.4964,-3.3448;6.9017,3.5403,-1.6797;6.8069,1.994,-2.5282;4.6811,4.7177,-.9862;4.1336,4.6856,-2.6467;3.139,3.9641,-1.3801;.3078,-3.6209,-1.8358;-.5409,-2.1712,-2.3673;-1.9565,-.7289,-.2147;-.3167,-4.6383,.6328;-2.4928,-1.3146,3.3292;-3.762,-2.3913,2.7828;-2.3684,1.0173,2.4824;-5.5017,-1.6176,1.2469;-3.6185,2.9351,1.5684;-6.7581,.298,.3383;-5.8197,2.5837,.4915;</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">2096.7328316351 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.673e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.312 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">0.287 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.605 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="1.23754473"
                                 y3="-1.9175508"
                                 z3="-1.29865055">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.29285875"
                                 y3="0.06596358"
                                 z3="-1.73080598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.630787"
                                 y3="-3.38538943"
                                 z3="1.64133097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.6446623"
                                 y3="1.00584879"
                                 z3="0.14419039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.96518679"
                                 y3="1.35962197"
                                 z3="-1.27663456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.55303865"
                                 y3="-0.05321977"
                                 z3="-0.94717721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.77633594"
                                 y3="0.83609022"
                                 z3="1.12645449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.39588409"
                                 y3="1.57556466"
                                 z3="0.77035192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.35769795"
                                 y3="1.60778996"
                                 z3="-1.7270177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.24800476"
                                 y3="-0.58779"
                                 z3="-1.37289439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.89753695"
                                 y3="2.81209299"
                                 z3="-1.93386736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.31579803"
                                 y3="2.9576827"
                                 z3="-2.39514354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.16294556"
                                 y3="4.09996575"
                                 z3="-1.72429111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.00337917"
                                 y3="-2.61972259"
                                 z3="-1.53647916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.8151177"
                                 y3="-2.67283482"
                                 z3="-0.29705599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.70018204"
                                 y3="-1.67578368"
                                 z3="0.2321361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.81822929"
                                 y3="-3.68316399"
                                 z3="0.60242605">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.16485443"
                                 y3="-2.15758434"
                                 z3="1.40871797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.07531156"
                                 y3="-1.60863939"
                                 z3="2.45051736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.85049641"
                                 y3="-0.43076667"
                                 z3="1.92790295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.3307946"
                                 y3="0.85759731"
                                 z3="2.0102396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.08727666"
                                 y3="-0.61876681"
                                 z3="1.31752254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.03430899"
                                 y3="1.93846709"
                                 z3="1.49478359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.79469962"
                                 y3="0.4594437"
                                 z3="0.80446872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.26852428"
                                 y3="1.7418808"
                                 z3="0.8898843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.19932325"
                                 y3="1.95282178"
                                 z3="-1.76792817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.35081514"
                                 y3="-0.78806709"
                                 z3="-0.92373489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.457972"
                                 y3="0.23077005"
                                 z3="1.97708026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.09303671"
                                 y3="1.80715071"
                                 z3="1.51264068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.64812126"
                                 y3="0.35483676"
                                 z3="0.68438841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.64879479"
                                 y3="2.48711297"
                                 z3="1.31522927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.95743682"
                                 y3="0.87773715"
                                 z3="1.48691963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.63152599"
                                 y3="1.83740161"
                                 z3="0.04243437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.97991701"
                                 y3="0.73219283"
                                 z3="-1.88916121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.36639262"
                                 y3="3.49643951"
                                 z3="-3.34482878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.90171194"
                                 y3="3.54031677"
                                 z3="-1.67970179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.80692325"
                                 y3="1.99397111"
                                 z3="-2.52820028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.68106391"
                                 y3="4.71768839"
                                 z3="-0.98624069">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.13363991"
                                 y3="4.68559664"
                                 z3="-2.64670324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.13904915"
                                 y3="3.96410446"
                                 z3="-1.38011001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.30779654"
                                 y3="-3.6208757"
                                 z3="-1.83575786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.54093704"
                                 y3="-2.17124112"
                                 z3="-2.36726635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.95648376"
                                 y3="-0.72889249"
                                 z3="-0.21466436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.31665969"
                                 y3="-4.63828179"
                                 z3="0.63279319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.49275785"
                                 y3="-1.31458368"
                                 z3="3.32924466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.76201817"
                                 y3="-2.39133878"
                                 z3="2.78278092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.36835059"
                                 y3="1.01734194"
                                 z3="2.48236347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.50174365"
                                 y3="-1.61759837"
                                 z3="1.24689104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.61846944"
                                 y3="2.93507187"
                                 z3="1.56843852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.75814547"
                                 y3="0.29800356"
                                 z3="0.33830566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.81974779"
                                 y3="2.58372073"
                                 z3="0.49147236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" 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 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2375,-1.9176,-1.2987;.2929,.066,-1.7308;-1.6308,-3.3854,1.6413;2.6447,1.0058,.1442;2.9652,1.3596,-1.2766;2.553,-.0532,-.9472;3.7763,.8361,1.1265;1.3959,1.5756,.7704;4.3577,1.6078,-1.727;1.248,-.5878,-1.3729;4.8975,2.8121,-1.9339;6.3158,2.9577,-2.3951;4.1629,4.1,-1.7243;.0034,-2.6197,-1.5365;-.8151,-2.6728,-.2971;-1.7002,-1.6758,.2321;-.8182,-3.6832,.6024;-2.1649,-2.1576,1.4087;-3.0753,-1.6086,2.4505;-3.8505,-.4308,1.9279;-3.3308,.8576,2.0102;-5.0873,-.6188,1.3175;-4.0343,1.9385,1.4948;-5.7947,.4594,.8045;-5.2685,1.7419,.8899;2.1993,1.9528,-1.7679;3.3508,-.7881,-.9237;3.458,.2308,1.9771;4.093,1.8072,1.5126;4.6481,.3548,.6844;1.6488,2.4871,1.3152;.9574,.8777,1.4869;.6315,1.8374,.0424;4.9799,.7322,-1.8892;6.3664,3.4964,-3.3448;6.9017,3.5403,-1.6797;6.8069,1.994,-2.5282;4.6811,4.7177,-.9862;4.1336,4.6856,-2.6467;3.139,3.9641,-1.3801;.3078,-3.6209,-1.8358;-.5409,-2.1712,-2.3673;-1.9565,-.7289,-.2147;-.3167,-4.6383,.6328;-2.4928,-1.3146,3.3292;-3.762,-2.3913,2.7828;-2.3684,1.0173,2.4824;-5.5017,-1.6176,1.2469;-3.6185,2.9351,1.5684;-6.7581,.298,.3383;-5.8197,2.5837,.4915;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.237545"
                        y3="-1.917551"
                        z3="-1.298651"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.292859"
                        y3="0.065964"
                        z3="-1.730806"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.630787"
                        y3="-3.385389"
                        z3="1.641331"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.644662"
                        y3="1.005849"
                        z3="0.14419"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.965187"
                        y3="1.359622"
                        z3="-1.276635"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.553039"
                        y3="-0.05322"
                        z3="-0.947177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.776336"
                        y3="0.83609"
                        z3="1.126454"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.395884"
                        y3="1.575565"
                        z3="0.770352"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.357698"
                        y3="1.60779"
                        z3="-1.727018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.248005"
                        y3="-0.58779"
                        z3="-1.372894"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.897537"
                        y3="2.812093"
                        z3="-1.933867"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.315798"
                        y3="2.957683"
                        z3="-2.395144"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.162946"
                        y3="4.099966"
                        z3="-1.724291"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.003379"
                        y3="-2.619723"
                        z3="-1.536479"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.815118"
                        y3="-2.672835"
                        z3="-0.297056"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.700182"
                        y3="-1.675784"
                        z3="0.232136"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.818229"
                        y3="-3.683164"
                        z3="0.602426"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.164854"
                        y3="-2.157584"
                        z3="1.408718"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.075312"
                        y3="-1.608639"
                        z3="2.450517"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.850496"
                        y3="-0.430767"
                        z3="1.927903"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.330795"
                        y3="0.857597"
                        z3="2.01024"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.087277"
                        y3="-0.618767"
                        z3="1.317523"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.034309"
                        y3="1.938467"
                        z3="1.494784"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.7947"
                        y3="0.459444"
                        z3="0.804469"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.268524"
                        y3="1.741881"
                        z3="0.889884"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.199323"
                        y3="1.952822"
                        z3="-1.767928"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.350815"
                        y3="-0.788067"
                        z3="-0.923735"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.457972"
                        y3="0.23077"
                        z3="1.97708"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.093037"
                        y3="1.807151"
                        z3="1.512641"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.648121"
                        y3="0.354837"
                        z3="0.684388"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.648795"
                        y3="2.487113"
                        z3="1.315229"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.957437"
                        y3="0.877737"
                        z3="1.48692"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.631526"
                        y3="1.837402"
                        z3="0.042434"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.979917"
                        y3="0.732193"
                        z3="-1.889161"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.366393"
                        y3="3.49644"
                        z3="-3.344829"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.901712"
                        y3="3.540317"
                        z3="-1.679702"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.806923"
                        y3="1.993971"
                        z3="-2.5282"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.681064"
                        y3="4.717688"
                        z3="-0.986241"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.13364"
                        y3="4.685597"
                        z3="-2.646703"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.139049"
                        y3="3.964104"
                        z3="-1.38011"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.307797"
                        y3="-3.620876"
                        z3="-1.835758"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.540937"
                        y3="-2.171241"
                        z3="-2.367266"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.956484"
                        y3="-0.728892"
                        z3="-0.214664"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.31666"
                        y3="-4.638282"
                        z3="0.632793"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.492758"
                        y3="-1.314584"
                        z3="3.329245"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.762018"
                        y3="-2.391339"
                        z3="2.782781"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.368351"
                        y3="1.017342"
                        z3="2.482363"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.501744"
                        y3="-1.617598"
                        z3="1.246891"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.618469"
                        y3="2.935072"
                        z3="1.568439"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.758145"
                        y3="0.298004"
                        z3="0.338306"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.819748"
                        y3="2.583721"
                        z3="0.491472"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" 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 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2375,-1.9176,-1.2987;.2929,.066,-1.7308;-1.6308,-3.3854,1.6413;2.6447,1.0058,.1442;2.9652,1.3596,-1.2766;2.553,-.0532,-.9472;3.7763,.8361,1.1265;1.3959,1.5756,.7704;4.3577,1.6078,-1.727;1.248,-.5878,-1.3729;4.8975,2.8121,-1.9339;6.3158,2.9577,-2.3951;4.1629,4.1,-1.7243;.0034,-2.6197,-1.5365;-.8151,-2.6728,-.2971;-1.7002,-1.6758,.2321;-.8182,-3.6832,.6024;-2.1649,-2.1576,1.4087;-3.0753,-1.6086,2.4505;-3.8505,-.4308,1.9279;-3.3308,.8576,2.0102;-5.0873,-.6188,1.3175;-4.0343,1.9385,1.4948;-5.7947,.4594,.8045;-5.2685,1.7419,.8899;2.1993,1.9528,-1.7679;3.3508,-.7881,-.9237;3.458,.2308,1.9771;4.093,1.8072,1.5126;4.6481,.3548,.6844;1.6488,2.4871,1.3152;.9574,.8777,1.4869;.6315,1.8374,.0424;4.9799,.7322,-1.8892;6.3664,3.4964,-3.3448;6.9017,3.5403,-1.6797;6.8069,1.994,-2.5282;4.6811,4.7177,-.9862;4.1336,4.6856,-2.6467;3.139,3.9641,-1.3801;.3078,-3.6209,-1.8358;-.5409,-2.1712,-2.3673;-1.9565,-.7289,-.2147;-.3167,-4.6383,.6328;-2.4928,-1.3146,3.3292;-3.762,-2.3913,2.7828;-2.3684,1.0173,2.4824;-5.5017,-1.6176,1.2469;-3.6185,2.9351,1.5684;-6.7581,.298,.3383;-5.8197,2.5837,.4915;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.5200 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3064</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2438.6158</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1451.3877</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! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.73979879</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2096.73283164</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3176.47263042</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5633.01234881</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2456.53971839</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02949057</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.59236885</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.85257006</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00454688</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999964645548</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999964645548</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999929291095</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.460310910564</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">-525.2386 -524.6872 -523.0830 -283.3804 -281.2556 -281.1987 -280.9185 -280.2796 -280.0053 -279.9330 -279.8842 -279.8590 -279.7743 -279.7187 -279.6700 -279.6662 -279.6306 -279.6274 -279.6232 -279.4380 -279.2535 -279.1469 -279.1422 -279.1325 -279.1279 -33.6649 -33.5654 -31.0700 -27.3448 -26.7625 -25.4997 -25.1325 -25.0287 -23.6464 -23.4646 -23.3256 -22.9501 -21.9791 -21.7948 -21.7069 -21.5395 -20.3214 -19.4624 -19.1833 -18.7981 -18.4945 -18.0754 -17.5571 -17.3601 -17.1505 -16.6278 -16.3637 -16.0681 -15.8269 -15.5784 -15.3308 -15.1542 -15.0300 -14.9221 -14.7277 -14.6378 -14.4145 -14.2396 -14.0362 -13.9509 -13.7328 -13.6543 -13.3999 -13.2301 -13.1988 -13.1538 -12.9379 -12.8537 -12.7638 -12.6930 -12.4796 -12.3359 -12.0478 -11.9778 -11.7558 -11.6794 -11.4348 -11.1619 -10.6584 -10.5630 -10.2403 -9.9865 -9.3590 -9.1513 -8.5419 -8.4743 1.6393 1.7081 2.1351 2.3391 2.5830 3.0038 3.3705 3.5242 3.9698 3.9771 4.1631 4.2505 4.3569 4.5213 4.5943 4.7166 4.8250 4.9882 5.0519 5.1258 5.2217 5.3223 5.4881 5.5008 5.7137 5.7282 5.7751 5.8472 5.9533 6.0761 6.1829 6.3349 6.4164 6.4974 6.5837 6.6299 6.6975 6.7522 6.8164 6.9543 6.9990 7.2074 7.4826 7.5400 7.5827 7.6142 7.8339 7.8498 7.9919 8.1251 8.2190 8.2764 8.4192 8.5212 8.5955 8.6623 8.8332 8.9526 9.0373 9.0607 9.2296 9.4871 9.5296 9.6417 9.7638 9.8447 9.9518 10.1543 10.1927 10.3164 10.5767 10.6245 10.6908 10.7601 10.8791 10.9141 11.0044 11.0406 11.2046 11.4019 11.4306 11.4751 11.7055 11.8143 12.0000 12.1038 12.1597 12.2200 12.3717 12.5318 12.5495 12.6322 12.6737 12.9134 12.9467 12.9978 13.1577 13.2375 13.4243 13.4845 13.5639 13.6113 13.6787 13.8111 13.8957 13.9421 14.0333 14.0934 14.1868 14.2100 14.2655 14.4331 14.5071 14.6013 14.6832 14.8366 14.9160 14.9907 15.0407 15.0895 15.1924 15.2539 15.4047 15.5474 15.5945 15.6358 15.8107 15.9396 15.9786 16.0827 16.1747 16.2634 16.3482 16.3818 16.4373 16.6555 16.7101 16.8359 16.9185 17.0576 17.1648 17.2984 17.4238 17.4738 17.6533 17.7005 17.7677 18.0476 18.0746 18.2545 18.3513 18.4889 18.6394 18.8050 18.9459 19.1599 19.2604 19.4121 19.5396 19.6107 19.8430 19.8932 20.1243 20.1817 20.2345 20.4882 20.5619 20.6323 20.7766 20.9056 21.1249 21.1604 21.3375 21.4939 21.6192 21.9267 21.9576 22.0496 22.2005 22.5319 22.6615 22.8369 22.9586 23.1350 23.2472 23.4640 23.6246 23.7045 23.8130 23.9505 24.0467 24.3172 24.4301 24.4999 24.7707 24.7872 24.8528 25.1304 25.3158 25.4790 25.5491 25.6857 25.9103 26.0932 26.0998 26.2191 26.3229 26.5629 26.7927 26.9337 27.1273 27.3188 27.3996 27.6578 27.7186 27.9621 28.0336 28.2426 28.4474 28.4757 28.6007 28.6816 28.7717 28.8959 28.9527 29.1313 29.1374 29.3265 29.4415 29.5449 29.5678 29.6590 29.8844 29.9176 30.0313 30.0455 30.1758 30.2452 30.6599 30.7529 30.8539 30.9954 31.1027 31.2535 31.4539 31.6374 31.7176 31.7957 31.9663 32.0816 32.1513 32.3306 32.4968 32.5954 32.8552 33.0128 33.1116 33.1990 33.3149 33.4494 33.5064 33.7320 33.7901 34.0204 34.0912 34.2581 34.4043 34.5055 34.7059 34.8619 35.0056 35.2119 35.4482 35.5036 35.6540 35.7685 35.9003 36.1622 36.2081 36.3753 36.5110 36.5440 36.7044 36.8797 36.9216 37.0644 37.1979 37.3082 37.4561 37.5797 37.7117 37.8178 37.9511 37.9590 38.0740 38.2938 38.4735 38.5936 38.6563 38.7991 38.9048 39.0858 39.2098 39.2928 39.4223 39.6365 39.7565 39.8264 39.9488 40.0349 40.2277 40.3610 40.4650 40.6056 40.9413 41.0576 41.1844 41.3317 41.4211 41.6432 41.7461 41.8374 41.9680 42.1330 42.2961 42.4817 42.5533 42.7987 42.8467 42.9390 42.9724 43.1540 43.3745 43.4075 43.5811 43.5922 43.8252 43.9330 43.9910 44.0786 44.2120 44.2829 44.4746 44.6240 44.7357 44.8927 45.0241 45.2120 45.3041 45.4105 45.4786 45.5524 45.7793 45.8636 45.8897 46.0176 46.2014 46.3633 46.4835 46.5628 46.7490 46.8052 46.9280 47.1581 47.2792 47.5095 47.7140 47.8013 47.8716 48.0739 48.1641 48.6482 48.7420 48.7844 49.0701 49.3742 49.4109 49.6223 49.6849 49.8413 50.0281 50.1312 50.2003 50.5212 50.6461 50.7265 51.2314 51.5543 51.7977 51.9868 52.1164 52.4121 52.4547 52.6102 52.7926 53.1342 53.5758 53.7027 53.8590 54.3374 54.8185 54.9968 55.1695 55.5561 55.7266 56.3034 56.4845 56.5570 56.6653 56.7135 56.9861 57.4571 57.5110 57.6338 57.7454 58.2602 58.4052 58.5417 58.6235 58.8647 59.1912 59.3730 59.6855 59.8446 60.0790 60.2150 60.3869 60.6695 60.9026 61.2706 61.6769 61.8394 62.0243 62.3099 62.6222 62.9253 62.9844 63.2181 63.4465 63.6420 63.8321 64.1895 64.6616 64.9318 65.1407 65.2828 65.5364 65.8783 66.0639 66.5417 66.7843 67.0870 67.3692 67.4238 67.4795 67.6416 68.2297 68.5002 68.8165 69.2344 69.4156 69.8052 69.8980 70.0835 70.1968 70.3568 70.8087 70.8820 71.0143 71.4158 71.5737 71.7604 72.1063 72.2361 72.5846 72.7922 72.9128 73.2156 73.3448 73.4531 73.5550 73.8627 74.1781 74.5419 74.7130 74.9093 75.0126 75.2976 75.4028 75.4730 75.6557 75.7515 76.0448 76.2413 76.5635 76.5940 76.8362 76.8981 77.2608 77.3234 77.5086 77.5675 77.7644 77.8607 78.0074 78.1265 78.3385 78.4538 78.4981 78.6539 78.7993 78.9929 79.1825 79.2375 79.4069 79.4903 79.5803 79.6020 79.7308 79.7726 79.8942 80.1683 80.3021 80.6252 80.6807 80.8379 80.9868 81.0817 81.2047 81.3058 81.6991 81.9365 82.0456 82.0830 82.1844 82.2644 82.3155 82.3777 82.8753 82.9807 83.0261 83.1075 83.4289 83.5035 83.5346 83.6645 83.7688 83.8140 84.0188 84.2182 84.3174 84.4663 84.4718 84.6487 84.7298 85.0534 85.1184 85.1465 85.1860 85.3633 85.4874 85.6017 85.7421 85.7904 85.8725 86.0700 86.0823 86.2305 86.2613 86.4557 86.5974 86.8079 86.9273 86.9888 87.1455 87.1883 87.3675 87.5257 87.7192 87.7905 87.8217 87.8981 88.2706 88.3864 88.4685 88.6738 88.7400 88.8282 88.8980 88.9557 89.1295 89.3156 89.4577 89.5279 89.6506 89.8167 90.0216 90.0974 90.2329 90.4671 90.5516 90.7555 90.9357 91.0538 91.1075 91.3944 91.5912 91.7606 91.8428 91.9531 92.0676 92.2188 92.3035 92.4144 92.7347 92.8438 92.9594 93.1300 93.1875 93.2374 93.2794 93.4006 93.5042 93.5325 93.5714 93.6173 93.7129 93.9756 94.0312 94.1818 94.3242 94.4951 94.7939 94.8860 94.9604 95.1020 95.1324 95.2999 95.3593 95.4370 95.5253 95.6543 95.8005 95.9066 96.1907 96.4204 96.5704 96.6215 96.9309 96.9685 97.2328 97.4062 97.5278 97.6374 97.7457 97.7740 97.9045 98.0768 98.1830 98.4081 98.4473 98.5314 98.6906 98.8930 98.9296 99.1354 99.2422 99.2792 99.3694 99.6031 99.6124 100.0333 100.1458 100.3656 100.5446 100.6140 100.6915 100.7889 100.9906 101.2539 101.3206 101.4603 101.7192 101.8445 101.9863 102.1315 102.3319 102.4173 102.6462 102.7410 102.8991 103.0926 103.2896 103.3720 103.5389 103.6261 103.8271 103.9012 104.3299 104.3924 104.6464 104.6650 105.1230 105.1809 105.3075 105.4113 105.4872 105.7572 105.8820 105.9714 106.1443 106.2870 106.5234 106.5781 106.5937 106.6508 106.8030 107.1077 107.1877 107.3931 107.4680 107.5431 107.6815 107.7964 108.0569 108.4808 108.6847 108.7183 108.9610 109.0561 109.1470 109.4149 109.4695 109.5042 109.5759 109.7599 109.9300 110.0232 110.0788 110.2562 110.4125 110.5258 110.5861 110.7613 110.9641 111.1591 111.2143 111.4114 111.5496 111.7180 111.8910 112.0030 112.0107 112.2268 112.4205 112.6754 112.8221 112.9621 113.0758 113.3230 113.4702 113.5748 113.8001 113.9915 114.1078 114.3333 114.4845 114.5750 114.5876 114.7767 114.9273 115.0491 115.2160 115.3744 115.7622 115.8009 115.9991 116.0137 116.1276 116.2521 116.3565 116.4875 116.6331 116.8001 116.8855 116.9929 117.2297 117.2880 117.3391 117.4256 117.5906 117.7747 117.9003 118.1057 118.1228 118.3140 118.4134 118.6047 118.7153 118.8142 118.9144 119.0551 119.1992 119.2287 119.2921 119.5618 119.9620 120.0622 120.1009 120.2496 120.4306 120.5948 120.7243 120.8305 121.1091 121.2956 121.6163 121.8714 122.0378 122.3438 122.7213 122.7729 122.8566 123.1360 123.3722 123.4608 123.6192 123.9950 124.1380 124.4994 124.7675 124.7857 124.9846 125.4584 125.4846 125.6930 125.9767 126.2442 126.5025 126.6965 126.9961 127.1102 127.4717 127.8058 128.1184 128.3961 128.6695 128.9790 129.0302 129.2651 129.3170 129.4725 129.5855 129.6585 129.7792 129.9180 130.2802 130.3657 130.4661 130.5399 131.0423 131.3025 131.3774 131.7486 131.8803 131.9405 132.1483 132.2926 132.4662 132.5762 132.9245 133.1556 133.4433 133.7003 133.8412 133.8931 134.4122 134.5281 134.6467 134.8052 135.1682 135.3369 135.5551 135.7873 136.0089 136.1047 136.3872 136.5217 137.1157 137.5633 138.0305 138.5485 138.7261 138.9843 139.0611 139.2370 139.8738 140.0747 140.0937 140.4512 140.6170 140.9474 140.9889 141.5376 141.7943 141.9104 142.2719 142.4503 142.5624 142.7801 143.0460 143.2628 143.4414 143.6211 144.1366 144.3046 144.4737 144.6829 144.8998 144.9480 145.1592 145.2982 145.6304 145.7960 145.8694 146.2157 146.4708 146.5884 146.8593 147.0975 147.4695 147.5519 147.9918 148.0499 148.2040 148.2436 148.5605 148.6672 148.9965 149.0476 149.3617 149.4696 149.6891 149.8404 149.9602 150.3302 150.4416 150.6651 151.0109 151.3196 151.3684 151.6842 151.9022 151.9956 152.1973 152.3072 152.6730 152.7809 152.9817 153.0463 153.1320 153.6648 153.8963 154.3260 154.6765 154.9551 155.1733 155.5300 156.2993 156.7969 156.8046 156.9655 157.6740 157.7358 157.9899 158.0682 158.1408 158.6401 159.1408 159.2462 159.6681 159.8158 159.8428 160.1563 160.6072 160.7755 161.0638 161.4510 161.6718 162.1750 162.7295 162.9600 164.0796 164.8568 166.7591 168.1259 168.5272 169.0967 169.3874 171.9097 172.2518 172.9450 176.0043 178.3552 178.3994 179.2454 181.6668 184.5577 185.0001 185.7924 186.6338 188.3701 188.5218 188.7944 189.4136 192.4779 193.9151 195.7467 198.9873 201.3177 203.9627 204.5670 206.7065 620.1467 621.8667 622.2463 628.1055 630.7580 632.7178 634.6408 634.8598 636.2633 636.9412 638.4823 638.8472 639.6551 642.1207 642.3655 643.1544 644.9468 648.0340 650.7224 651.1305 651.9487 659.4624 1199.6888 1205.0471 1210.2564</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">-0.287365 -0.501858 -0.285251 0.158000 -0.007900 -0.133067 -0.268586 -0.308047 -0.265860 0.435280 -0.037520 -0.229021 -0.251192 0.071467 -0.101816 -0.291154 -0.033136 0.181543 0.007866 0.006887 -0.202726 -0.199378 -0.154498 -0.152992 -0.172264 0.098907 0.092707 0.099346 0.096032 0.091689 0.099455 0.102570 0.093151 0.123093 0.095047 0.094333 0.089637 0.096966 0.099159 0.087871 0.120361 0.119608 0.160464 0.179488 0.107211 0.105726 0.144743 0.142624 0.160450 0.160434 0.161514</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">8.2874 8.5019 8.2853 5.8420 6.0079 6.1331 6.2686 6.3080 6.2659 5.5647 6.0375 6.2290 6.2512 5.9285 6.1018 6.2912 6.0331 5.8185 5.9921 5.9931 6.2027 6.1994 6.1545 6.1530 6.1723 0.9011 0.9073 0.9007 0.9040 0.9083 0.9005 0.8974 0.9068 0.8769 0.9050 0.9057 0.9104 0.9030 0.9008 0.9121 0.8796 0.8804 0.8395 0.8205 0.8928 0.8943 0.8553 0.8574 0.8396 0.8396 0.8385</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">-0.2874 -0.5019 -0.2853 0.1580 -0.0079 -0.1331 -0.2686 -0.3080 -0.2659 0.4353 -0.0375 -0.2290 -0.2512 0.0715 -0.1018 -0.2912 -0.0331 0.1815 0.0079 0.0069 -0.2027 -0.1994 -0.1545 -0.1530 -0.1723 0.0989 0.0927 0.0993 0.0960 0.0917 0.0995 0.1026 0.0932 0.1231 0.0950 0.0943 0.0896 0.0970 0.0992 0.0879 0.1204 0.1196 0.1605 0.1795 0.1072 0.1057 0.1447 0.1426 0.1604 0.1604 0.1615</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1204 1.9992 2.2697 3.6494 3.7865 3.8960 3.9029 3.9015 3.8672 4.1428 3.7025 3.9264 3.9412 3.8442 3.7159 3.9354 3.9648 3.7002 3.8157 3.6188 3.9125 3.9390 3.8879 3.8859 3.8910 1.0227 1.0381 1.0026 1.0023 1.0026 1.0023 0.9990 1.0177 1.0065 0.9954 0.9961 1.0077 0.9973 0.9980 1.0082 0.9973 1.0083 1.0141 0.9926 1.0025 1.0102 1.0039 1.0032 0.9898 0.9895 0.9890</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1204 1.9992 2.2697 3.6494 3.7865 3.8960 3.9029 3.9015 3.8672 4.1428 3.7025 3.9264 3.9412 3.8442 3.7159 3.9354 3.9648 3.7002 3.8157 3.6188 3.9125 3.9390 3.8879 3.8859 3.8910 1.0227 1.0381 1.0026 1.0023 1.0026 1.0023 0.9990 1.0177 1.0065 0.9954 0.9961 1.0077 0.9973 0.9980 1.0082 0.9973 1.0083 1.0141 0.9926 1.0025 1.0102 1.0039 1.0032 0.9898 0.9895 0.9890</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">1.1905 0.8533 1.8627 1.1263 1.0521 0.8946 0.8815 0.9291 0.9287 0.9440 0.9507 0.9974 1.0363 1.0177 0.9901 0.9965 0.9871 0.9898 0.9965 0.9901 1.8437 0.9990 0.9678 0.9636 0.9809 0.9817 0.9999 0.9815 0.9842 1.0046 0.9143 0.9821 1.0247 1.1974 1.6901 1.6572 0.9465 0.9678 0.9562 0.8543 0.9839 1.0174 1.3452 1.3657 1.4291 0.9963 1.4398 0.9955 1.4079 0.9830 1.4002 0.9829 0.9803</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">-0.023430696</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.763229481742</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">23.29926 -22.55727 0.74200 20.75896 -20.91422 -0.15526 -1.57269 2.15086 0.57817</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.95339</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.42332</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
