<?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="1.742617"
                        y3="-2.291195"
                        z3="-0.963185"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.306619"
                        y3="-1.726558"
                        z3="1.126291"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.579694"
                        y3="-2.449583"
                        z3="-0.473286"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.091298"
                        y3="0.435982"
                        z3="-0.283654"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.781515"
                        y3="1.035676"
                        z3="0.119835"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.806157"
                        y3="-0.255625"
                        z3="-0.694383"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.883837"
                        y3="1.054171"
                        z3="-1.41181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.974661"
                        y3="-0.151205"
                        z3="0.790005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.220316"
                        y3="2.257438"
                        z3="-0.483368"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.285483"
                        y3="-1.4786"
                        z3="-0.057732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.397437"
                        y3="3.133963"
                        z3="0.104708"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.91319"
                        y3="4.34215"
                        z3="-0.640168"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.886545"
                        y3="3.030784"
                        z3="1.509942"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.949271"
                        y3="-3.398852"
                        z3="-0.500381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.431599"
                        y3="-2.937268"
                        z3="-0.197645"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.889907"
                        y3="-2.178736"
                        z3="0.930477"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.507416"
                        y3="-3.064762"
                        z3="-1.009322"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.195419"
                        y3="-1.904661"
                        z3="0.705848"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.190807"
                        y3="-1.084985"
                        z3="1.439383"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.555565"
                        y3="0.175679"
                        z3="0.686947"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.563262"
                        y3="1.051029"
                        z3="0.247607"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.884471"
                        y3="0.485017"
                        z3="0.420759"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.894742"
                        y3="2.207058"
                        z3="-0.442596"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.219859"
                        y3="1.643807"
                        z3="-0.269497"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.226135"
                        y3="2.507615"
                        z3="-0.704663"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.534778"
                        y3="0.873924"
                        z3="1.163249"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.552354"
                        y3="-0.15582"
                        z3="-1.743772"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.263698"
                        y3="1.371699"
                        z3="-2.249387"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.609389"
                        y3="0.337375"
                        z3="-1.801462"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.438434"
                        y3="1.926164"
                        z3="-1.058641"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.422336"
                        y3="-0.501001"
                        z3="1.658841"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.681592"
                        y3="0.605985"
                        z3="1.135558"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.557352"
                        y3="-0.988951"
                        z3="0.400742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.499978"
                        y3="2.452492"
                        z3="-1.514333"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.179096"
                        y3="4.356185"
                        z3="-0.697317"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.205214"
                        y3="5.263261"
                        z3="-0.127997"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.302647"
                        y3="4.386427"
                        z3="-1.65735"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.186978"
                        y3="2.121516"
                        z3="2.026828"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.230574"
                        y3="3.879502"
                        z3="2.107722"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.206016"
                        y3="3.0716"
                        z3="1.524553"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.421088"
                        y3="-3.883185"
                        z3="0.354924"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.943943"
                        y3="-4.108463"
                        z3="-1.326598"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.320368"
                        y3="-1.867111"
                        z3="1.791044"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.649792"
                        y3="-3.553005"
                        z3="-1.961474"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.75944"
                        y3="-0.83066"
                        z3="2.410306"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.09463"
                        y3="-1.665144"
                        z3="1.64345"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.519758"
                        y3="0.825275"
                        z3="0.439084"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.667186"
                        y3="-0.186969"
                        z3="0.753051"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.111695"
                        y3="2.874336"
                        z3="-0.781267"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.2602"
                        y3="1.867236"
                        z3="-0.469684"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.48466"
                        y3="3.408416"
                        z3="-1.24652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" 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:1.7426,-2.2912,-.9632;2.3066,-1.7266,1.1263;-2.5797,-2.4496,-.4733;4.0913,.436,-.2837;2.7815,1.0357,.1198;2.8062,-.2556,-.6944;4.8838,1.0542,-1.4118;4.9747,-.1512,.79;2.2203,2.2574,-.4834;2.2855,-1.4786,-.0577;1.3974,3.134,.1047;.9132,4.3422,-.6402;.8865,3.0308,1.5099;.9493,-3.3989,-.5004;-.4316,-2.9373,-.1976;-.8899,-2.1787,.9305;-1.5074,-3.0648,-1.0093;-2.1954,-1.9047,.7058;-3.1908,-1.085,1.4394;-3.5556,.1757,.6869;-2.5633,1.051,.2476;-4.8845,.485,.4208;-2.8947,2.2071,-.4426;-5.2199,1.6438,-.2695;-4.2261,2.5076,-.7047;2.5348,.8739,1.1632;2.5524,-.1558,-1.7438;4.2637,1.3717,-2.2494;5.6094,.3374,-1.8015;5.4384,1.9262,-1.0586;4.4223,-.501,1.6588;5.6816,.606,1.1356;5.5574,-.989,.4007;2.5,2.4525,-1.5143;-.1791,4.3562,-.6973;1.2052,5.2633,-.128;1.3026,4.3864,-1.6574;1.187,2.1215,2.0268;1.2306,3.8795,2.1077;-.206,3.0716,1.5246;1.4211,-3.8832,.3549;.9439,-4.1085,-1.3266;-.3204,-1.8671,1.791;-1.6498,-3.553,-1.9615;-2.7594,-.8307,2.4103;-4.0946,-1.6651,1.6435;-1.5198,.8253,.4391;-5.6672,-.187,.7531;-2.1117,2.8743,-.7813;-6.2602,1.8672,-.4697;-4.4847,3.4084,-1.2465;</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">2160.8376599513 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.598e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.551 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">0.572 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.135 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="1.74261724"
                                 y3="-2.29119517"
                                 z3="-0.96318459">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.30661933"
                                 y3="-1.72655784"
                                 z3="1.12629057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.57969436"
                                 y3="-2.44958293"
                                 z3="-0.4732857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.09129813"
                                 y3="0.43598226"
                                 z3="-0.28365393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.78151512"
                                 y3="1.03567638"
                                 z3="0.11983524">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.80615695"
                                 y3="-0.25562482"
                                 z3="-0.69438305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.88383679"
                                 y3="1.05417087"
                                 z3="-1.41181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.97466077"
                                 y3="-0.15120488"
                                 z3="0.79000466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.22031633"
                                 y3="2.2574377"
                                 z3="-0.48336827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.2854827"
                                 y3="-1.4785995"
                                 z3="-0.05773154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.39743656"
                                 y3="3.13396343"
                                 z3="0.10470787">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.91319038"
                                 y3="4.34215015"
                                 z3="-0.64016785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.88654464"
                                 y3="3.03078415"
                                 z3="1.50994235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.94927135"
                                 y3="-3.39885171"
                                 z3="-0.50038079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.43159946"
                                 y3="-2.93726838"
                                 z3="-0.19764513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.88990727"
                                 y3="-2.17873581"
                                 z3="0.93047696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.50741597"
                                 y3="-3.06476193"
                                 z3="-1.00932173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.19541862"
                                 y3="-1.90466147"
                                 z3="0.70584815">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.19080674"
                                 y3="-1.08498542"
                                 z3="1.43938291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.55556485"
                                 y3="0.17567875"
                                 z3="0.68694724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.56326157"
                                 y3="1.05102933"
                                 z3="0.24760698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.88447059"
                                 y3="0.48501705"
                                 z3="0.42075863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.89474203"
                                 y3="2.20705812"
                                 z3="-0.44259644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.21985854"
                                 y3="1.64380738"
                                 z3="-0.26949686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.22613521"
                                 y3="2.50761502"
                                 z3="-0.70466349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.53477837"
                                 y3="0.87392382"
                                 z3="1.16324863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.55235351"
                                 y3="-0.15581985"
                                 z3="-1.74377228">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.26369756"
                                 y3="1.37169887"
                                 z3="-2.24938655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.60938906"
                                 y3="0.33737459"
                                 z3="-1.80146224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.43843377"
                                 y3="1.92616384"
                                 z3="-1.05864056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.42233577"
                                 y3="-0.50100107"
                                 z3="1.65884076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.68159243"
                                 y3="0.60598453"
                                 z3="1.13555829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.55735219"
                                 y3="-0.98895094"
                                 z3="0.40074249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.49997769"
                                 y3="2.45249215"
                                 z3="-1.51433284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.17909616"
                                 y3="4.35618454"
                                 z3="-0.69731738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.20521361"
                                 y3="5.26326114"
                                 z3="-0.12799724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.3026469"
                                 y3="4.3864266"
                                 z3="-1.65734978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.18697758"
                                 y3="2.12151635"
                                 z3="2.0268282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.23057405"
                                 y3="3.87950177"
                                 z3="2.10772212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.20601572"
                                 y3="3.07160045"
                                 z3="1.52455305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.4210879"
                                 y3="-3.88318505"
                                 z3="0.35492351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.94394316"
                                 y3="-4.10846327"
                                 z3="-1.32659766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.32036797"
                                 y3="-1.86711086"
                                 z3="1.79104444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.64979232"
                                 y3="-3.5530055"
                                 z3="-1.96147402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.75944035"
                                 y3="-0.83066043"
                                 z3="2.41030644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.09463042"
                                 y3="-1.66514378"
                                 z3="1.64344988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.51975758"
                                 y3="0.82527462"
                                 z3="0.43908438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.66718565"
                                 y3="-0.18696851"
                                 z3="0.75305066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.11169475"
                                 y3="2.87433591"
                                 z3="-0.78126734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.26019954"
                                 y3="1.86723643"
                                 z3="-0.46968353">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.48466016"
                                 y3="3.40841571"
                                 z3="-1.24651971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" 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:1.7426,-2.2912,-.9632;2.3066,-1.7266,1.1263;-2.5797,-2.4496,-.4733;4.0913,.436,-.2837;2.7815,1.0357,.1198;2.8062,-.2556,-.6944;4.8838,1.0542,-1.4118;4.9747,-.1512,.79;2.2203,2.2574,-.4834;2.2855,-1.4786,-.0577;1.3974,3.134,.1047;.9132,4.3422,-.6402;.8865,3.0308,1.5099;.9493,-3.3989,-.5004;-.4316,-2.9373,-.1976;-.8899,-2.1787,.9305;-1.5074,-3.0648,-1.0093;-2.1954,-1.9047,.7058;-3.1908,-1.085,1.4394;-3.5556,.1757,.6869;-2.5633,1.051,.2476;-4.8845,.485,.4208;-2.8947,2.2071,-.4426;-5.2199,1.6438,-.2695;-4.2261,2.5076,-.7047;2.5348,.8739,1.1632;2.5524,-.1558,-1.7438;4.2637,1.3717,-2.2494;5.6094,.3374,-1.8015;5.4384,1.9262,-1.0586;4.4223,-.501,1.6588;5.6816,.606,1.1356;5.5574,-.989,.4007;2.5,2.4525,-1.5143;-.1791,4.3562,-.6973;1.2052,5.2633,-.128;1.3026,4.3864,-1.6573;1.187,2.1215,2.0268;1.2306,3.8795,2.1077;-.206,3.0716,1.5246;1.4211,-3.8832,.3549;.9439,-4.1085,-1.3266;-.3204,-1.8671,1.791;-1.6498,-3.553,-1.9615;-2.7594,-.8307,2.4103;-4.0946,-1.6651,1.6434;-1.5198,.8253,.4391;-5.6672,-.187,.7531;-2.1117,2.8743,-.7813;-6.2602,1.8672,-.4697;-4.4847,3.4084,-1.2465;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.742617"
                        y3="-2.291195"
                        z3="-0.963185"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.306619"
                        y3="-1.726558"
                        z3="1.126291"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.579694"
                        y3="-2.449583"
                        z3="-0.473286"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.091298"
                        y3="0.435982"
                        z3="-0.283654"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.781515"
                        y3="1.035676"
                        z3="0.119835"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.806157"
                        y3="-0.255625"
                        z3="-0.694383"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.883837"
                        y3="1.054171"
                        z3="-1.41181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.974661"
                        y3="-0.151205"
                        z3="0.790005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.220316"
                        y3="2.257438"
                        z3="-0.483368"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.285483"
                        y3="-1.4786"
                        z3="-0.057732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.397437"
                        y3="3.133963"
                        z3="0.104708"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.91319"
                        y3="4.34215"
                        z3="-0.640168"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.886545"
                        y3="3.030784"
                        z3="1.509942"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.949271"
                        y3="-3.398852"
                        z3="-0.500381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.431599"
                        y3="-2.937268"
                        z3="-0.197645"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.889907"
                        y3="-2.178736"
                        z3="0.930477"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.507416"
                        y3="-3.064762"
                        z3="-1.009322"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.195419"
                        y3="-1.904661"
                        z3="0.705848"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.190807"
                        y3="-1.084985"
                        z3="1.439383"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.555565"
                        y3="0.175679"
                        z3="0.686947"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.563262"
                        y3="1.051029"
                        z3="0.247607"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.884471"
                        y3="0.485017"
                        z3="0.420759"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.894742"
                        y3="2.207058"
                        z3="-0.442596"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.219859"
                        y3="1.643807"
                        z3="-0.269497"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.226135"
                        y3="2.507615"
                        z3="-0.704663"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.534778"
                        y3="0.873924"
                        z3="1.163249"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.552354"
                        y3="-0.15582"
                        z3="-1.743772"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.263698"
                        y3="1.371699"
                        z3="-2.249387"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.609389"
                        y3="0.337375"
                        z3="-1.801462"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.438434"
                        y3="1.926164"
                        z3="-1.058641"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.422336"
                        y3="-0.501001"
                        z3="1.658841"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.681592"
                        y3="0.605985"
                        z3="1.135558"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.557352"
                        y3="-0.988951"
                        z3="0.400742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.499978"
                        y3="2.452492"
                        z3="-1.514333"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.179096"
                        y3="4.356185"
                        z3="-0.697317"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.205214"
                        y3="5.263261"
                        z3="-0.127997"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.302647"
                        y3="4.386427"
                        z3="-1.65735"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.186978"
                        y3="2.121516"
                        z3="2.026828"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.230574"
                        y3="3.879502"
                        z3="2.107722"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.206016"
                        y3="3.0716"
                        z3="1.524553"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.421088"
                        y3="-3.883185"
                        z3="0.354924"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.943943"
                        y3="-4.108463"
                        z3="-1.326598"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.320368"
                        y3="-1.867111"
                        z3="1.791044"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.649792"
                        y3="-3.553005"
                        z3="-1.961474"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.75944"
                        y3="-0.83066"
                        z3="2.410306"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.09463"
                        y3="-1.665144"
                        z3="1.64345"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.519758"
                        y3="0.825275"
                        z3="0.439084"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.667186"
                        y3="-0.186969"
                        z3="0.753051"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.111695"
                        y3="2.874336"
                        z3="-0.781267"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.2602"
                        y3="1.867236"
                        z3="-0.469684"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.48466"
                        y3="3.408416"
                        z3="-1.24652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" 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:1.7426,-2.2912,-.9632;2.3066,-1.7266,1.1263;-2.5797,-2.4496,-.4733;4.0913,.436,-.2837;2.7815,1.0357,.1198;2.8062,-.2556,-.6944;4.8838,1.0542,-1.4118;4.9747,-.1512,.79;2.2203,2.2574,-.4834;2.2855,-1.4786,-.0577;1.3974,3.134,.1047;.9132,4.3422,-.6402;.8865,3.0308,1.5099;.9493,-3.3989,-.5004;-.4316,-2.9373,-.1976;-.8899,-2.1787,.9305;-1.5074,-3.0648,-1.0093;-2.1954,-1.9047,.7058;-3.1908,-1.085,1.4394;-3.5556,.1757,.6869;-2.5633,1.051,.2476;-4.8845,.485,.4208;-2.8947,2.2071,-.4426;-5.2199,1.6438,-.2695;-4.2261,2.5076,-.7047;2.5348,.8739,1.1632;2.5524,-.1558,-1.7438;4.2637,1.3717,-2.2494;5.6094,.3374,-1.8015;5.4384,1.9262,-1.0586;4.4223,-.501,1.6588;5.6816,.606,1.1356;5.5574,-.989,.4007;2.5,2.4525,-1.5143;-.1791,4.3562,-.6973;1.2052,5.2633,-.128;1.3026,4.3864,-1.6574;1.187,2.1215,2.0268;1.2306,3.8795,2.1077;-.206,3.0716,1.5246;1.4211,-3.8832,.3549;.9439,-4.1085,-1.3266;-.3204,-1.8671,1.791;-1.6498,-3.553,-1.9615;-2.7594,-.8307,2.4103;-4.0946,-1.6651,1.6435;-1.5198,.8253,.4391;-5.6672,-.187,.7531;-2.1117,2.8743,-.7813;-6.2602,1.8672,-.4697;-4.4847,3.4084,-1.2465;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.6280 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3051</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2450.5910</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1447.1745</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.75320911</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2160.83765995</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3240.59086906</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5760.79775019</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2520.20688113</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02477957</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.60793120</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.85472210</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00455735</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000080840006</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000080840006</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000161680011</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.460722105039</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">-525.2148 -524.6057 -522.9474 -283.2800 -281.2492 -281.1141 -280.9146 -280.2984 -280.0166 -279.9425 -279.9246 -279.8908 -279.7661 -279.7633 -279.6705 -279.6657 -279.6202 -279.6144 -279.6115 -279.4221 -279.3214 -279.1938 -279.1777 -279.1568 -279.1188 -33.7080 -33.4999 -30.9733 -27.3353 -26.7343 -25.4711 -25.1585 -25.0184 -23.6823 -23.4544 -23.3059 -22.9123 -22.0051 -21.7998 -21.7209 -21.5647 -20.3134 -19.4675 -19.0473 -19.0011 -18.5100 -18.0235 -17.5289 -17.3878 -17.1113 -16.7272 -16.2609 -16.1398 -15.7366 -15.5152 -15.3549 -15.2141 -15.1519 -14.9656 -14.5279 -14.4411 -14.3691 -14.1890 -14.0216 -13.9573 -13.8216 -13.6198 -13.4310 -13.3834 -13.1644 -13.0542 -12.8757 -12.8623 -12.7132 -12.6502 -12.5143 -12.3534 -12.1133 -12.0293 -11.7650 -11.5981 -11.3218 -11.2203 -11.0177 -10.4173 -10.1177 -10.0046 -9.3339 -9.1707 -8.4983 -8.3798 1.6350 1.7062 1.9127 2.3256 2.9229 3.1089 3.5268 3.6486 3.6998 4.0607 4.1559 4.2251 4.5188 4.5972 4.7362 4.7924 4.8249 4.9491 5.0368 5.1497 5.2184 5.3252 5.4393 5.4722 5.6338 5.6999 5.8813 6.0320 6.1675 6.1794 6.2725 6.3715 6.4251 6.4902 6.6097 6.6803 6.7627 6.8719 6.9027 6.9531 7.0474 7.0997 7.1727 7.3990 7.5478 7.7412 7.9530 8.0663 8.1480 8.1969 8.3065 8.3880 8.4393 8.5364 8.6419 8.7067 8.8866 8.9734 9.1292 9.2275 9.3516 9.5934 9.7694 9.8971 9.9866 10.0541 10.1132 10.1456 10.3889 10.4486 10.6217 10.6710 10.8205 10.9401 10.9914 11.1360 11.2564 11.3654 11.4110 11.4761 11.5945 11.6416 11.7484 11.8488 11.9356 12.1026 12.1390 12.3947 12.5129 12.6367 12.6730 12.7917 12.8792 12.9196 13.1000 13.1442 13.1779 13.2790 13.3754 13.4218 13.5354 13.5964 13.7142 13.8553 14.0030 14.1081 14.1568 14.2987 14.3309 14.4990 14.5425 14.6250 14.6910 14.8256 14.8595 15.0019 15.0723 15.1166 15.1927 15.2286 15.4380 15.5170 15.5419 15.7048 15.7367 15.9476 15.9914 16.0819 16.1182 16.2283 16.3220 16.4083 16.5410 16.7132 16.8124 16.8937 16.9595 17.0079 17.1591 17.2793 17.4126 17.4910 17.6056 17.7402 17.8025 17.8453 17.9581 18.0619 18.2881 18.4183 18.7135 18.8662 19.0248 19.1358 19.1963 19.3764 19.4116 19.5796 19.7312 19.9523 20.0465 20.1372 20.3382 20.4581 20.5549 20.5935 20.8053 20.8498 21.0064 21.1022 21.2364 21.4828 21.5489 21.7382 21.9377 21.9808 22.0931 22.3189 22.3688 22.6375 22.7488 22.9942 23.0358 23.1851 23.2822 23.4408 23.6292 23.7148 23.8532 24.0026 24.0958 24.2085 24.4270 24.4871 24.7791 24.8780 24.9061 25.2741 25.3983 25.4817 25.6336 25.8022 25.9561 26.1374 26.3878 26.5312 26.6621 26.7690 27.2034 27.2616 27.3562 27.6235 27.7148 27.8689 27.9584 28.0112 28.0935 28.3624 28.4762 28.5348 28.8003 28.8237 28.8949 28.9719 29.0958 29.2658 29.3161 29.4720 29.5834 29.7087 29.7272 29.7790 29.9360 30.0617 30.1524 30.2760 30.3072 30.5544 30.6025 30.6694 30.9009 30.9630 31.0862 31.1521 31.2465 31.6095 31.8595 31.9122 31.9317 32.1248 32.2547 32.3467 32.5223 32.7485 32.8062 32.9928 33.0319 33.2642 33.4519 33.5784 33.6852 33.7048 33.9090 34.0850 34.1613 34.3291 34.4282 34.5681 34.6121 34.7664 35.0600 35.1897 35.3017 35.5086 35.5827 35.6695 35.9341 36.0152 36.1764 36.2809 36.4032 36.4784 36.6281 36.7963 36.8527 37.0186 37.0986 37.2434 37.3116 37.3887 37.6574 37.7342 37.9124 37.9962 38.0749 38.3349 38.4952 38.7603 38.8194 39.0188 39.2035 39.2868 39.3805 39.5389 39.6460 39.8302 39.9337 40.0640 40.3382 40.3555 40.4412 40.6403 40.7791 40.8499 41.0696 41.1808 41.2697 41.3483 41.5526 41.6677 41.6959 41.8564 42.0875 42.2831 42.3408 42.4687 42.5012 42.6200 42.7665 42.9164 43.0434 43.2257 43.4230 43.4725 43.6688 43.7181 43.8237 43.9711 44.0540 44.1934 44.3863 44.6092 44.7106 44.8228 44.9216 45.0251 45.1114 45.2009 45.3690 45.4410 45.5459 45.7296 45.8109 45.9078 46.1396 46.3528 46.5323 46.5586 46.6748 46.7446 46.9395 47.1245 47.2281 47.3503 47.5122 47.8295 47.8363 48.1094 48.2416 48.3558 48.4723 48.6167 48.7273 48.8860 49.2352 49.3529 49.4203 49.5884 49.8574 49.9945 50.2462 50.3377 50.5162 50.7498 50.8288 51.0205 51.2438 51.6167 51.9521 52.0680 52.2120 52.6761 52.8545 52.9673 53.1841 53.4749 53.6768 54.0228 54.2883 54.7699 54.8134 55.0013 55.2858 55.6915 55.9850 56.0778 56.5166 56.6128 56.7640 56.9929 57.3124 57.4209 57.6950 58.0292 58.1594 58.3682 58.4830 58.6275 59.0425 59.1444 59.4099 59.6786 59.9003 60.0664 60.2126 60.7473 60.9237 61.0606 61.3439 61.3921 61.8189 62.0268 62.2835 62.4638 62.6182 62.8531 63.1118 63.2366 63.4453 63.7877 64.5495 64.7831 64.8788 65.0197 65.3997 65.5593 65.7567 65.8911 66.5574 66.8824 67.0493 67.1898 67.3486 67.7731 67.8745 68.2033 68.7045 68.9063 68.9662 69.2487 69.4538 69.6784 69.9642 70.1170 70.3788 70.6253 70.9197 71.0698 71.2746 71.3073 71.7808 72.0075 72.2268 72.3947 72.7064 72.7812 72.8413 73.0203 73.2048 73.3483 73.9111 73.9502 74.1954 74.3257 74.7996 74.9889 75.0512 75.1837 75.2952 75.4391 75.7862 75.9063 76.0812 76.3524 76.5312 76.8275 77.0638 77.1836 77.3146 77.4927 77.6780 77.8286 78.0809 78.1276 78.2597 78.3339 78.5699 78.6416 78.7182 78.8222 78.8905 78.9913 79.2229 79.3483 79.5621 79.6440 79.7178 79.8409 80.0507 80.0522 80.2542 80.3008 80.4034 80.5305 80.6673 80.9553 81.1794 81.2771 81.5054 81.6591 81.8066 81.9126 81.9745 82.0689 82.1368 82.3342 82.5134 82.5233 82.7206 82.9121 82.9160 83.0122 83.2581 83.3793 83.4243 83.5520 83.7200 83.8393 84.0669 84.1259 84.3696 84.5449 84.5704 84.6337 84.7719 84.8247 85.0539 85.1594 85.3479 85.4744 85.5392 85.5982 85.7201 85.8236 86.0049 86.0450 86.1334 86.1962 86.3375 86.5240 86.6428 86.8057 86.9172 86.9581 87.1766 87.2466 87.3991 87.5177 87.6068 87.6895 87.8136 88.0369 88.1573 88.4206 88.5975 88.6819 88.8992 88.9369 89.0508 89.1715 89.2730 89.3984 89.4945 89.6066 89.7514 89.8430 89.9147 90.1992 90.3218 90.4043 90.5238 90.6408 90.9915 91.2030 91.3036 91.3735 91.4388 91.5927 91.9327 92.2034 92.2146 92.3906 92.4206 92.6063 92.8144 92.8840 92.9064 93.0321 93.1211 93.2116 93.3051 93.4541 93.5666 93.6574 93.8117 93.8597 93.9393 94.2325 94.2497 94.3862 94.4165 94.4991 94.6679 94.8684 95.0097 95.1550 95.3223 95.3636 95.4102 95.6248 95.7598 95.7938 95.8322 95.9505 96.2143 96.4512 96.6182 96.7717 96.9321 97.0517 97.2554 97.3438 97.4777 97.5101 97.6649 97.8156 98.0531 98.2269 98.2928 98.5186 98.6942 98.7487 98.9021 99.0101 99.0796 99.1858 99.2796 99.5163 99.6668 99.7716 99.8613 99.9015 100.0148 100.1778 100.2742 100.4536 100.7143 100.7944 101.1432 101.1630 101.2114 101.6065 101.7361 101.8846 102.0334 102.0993 102.2946 102.3492 102.5021 102.6993 102.8507 102.9626 103.1360 103.2205 103.4790 103.8800 103.9621 103.9910 104.1188 104.2082 104.4756 104.9104 105.0803 105.2913 105.3083 105.5714 105.6424 105.7137 105.8214 105.9784 106.0971 106.1698 106.4010 106.4877 106.5920 106.8368 107.0033 107.1234 107.2784 107.5144 107.6105 107.8876 108.0166 108.1116 108.4870 108.5411 108.6563 108.8551 108.9774 109.0820 109.1773 109.3284 109.3685 109.5495 109.7440 109.7736 109.8264 110.2279 110.3238 110.4373 110.5934 110.6606 110.8504 110.9558 111.1031 111.2400 111.3756 111.4304 111.5387 111.6730 112.0275 112.2786 112.4184 112.5128 112.5499 112.7144 112.9126 112.9545 113.0962 113.2081 113.4315 113.5732 113.6675 113.8872 114.0323 114.3219 114.5523 114.7691 114.8925 115.0609 115.1922 115.2863 115.3143 115.5042 115.5601 115.6567 115.8417 115.9280 116.0518 116.3586 116.3855 116.5242 116.6535 116.8118 117.0575 117.1005 117.1669 117.2985 117.4652 117.5605 117.5992 117.8032 117.8717 118.0140 118.0940 118.2279 118.3109 118.5559 118.6737 118.8559 118.9831 119.0138 119.4162 119.4410 119.8015 119.8673 119.9121 120.2371 120.4682 120.4741 120.8153 120.8563 121.0470 121.1412 121.2443 121.7590 121.8296 122.0121 122.2018 122.4478 122.6850 122.9518 123.2572 123.2992 123.3588 123.7389 123.8140 123.9821 124.2565 124.4606 124.8270 125.2335 125.4425 125.7722 125.9416 126.1109 126.2450 126.4759 126.6343 126.6888 126.8983 127.3237 127.5106 127.8137 128.0462 128.1557 128.5573 128.6584 129.0758 129.2665 129.5163 129.5320 129.5936 129.8451 130.1943 130.3756 130.4091 130.6029 130.7259 130.9942 131.0477 131.1054 131.1424 131.4066 131.8697 132.3209 132.3536 132.5233 132.6309 133.0125 133.3153 133.4049 133.6874 133.8280 133.8700 134.1323 134.4419 134.5662 134.7108 134.8316 134.8864 135.1694 135.4274 135.6936 136.1220 136.6361 136.7263 136.8224 137.4605 137.8488 138.3022 138.6988 138.8049 138.8775 138.9704 139.2297 139.3332 140.1275 140.3270 140.5860 140.8795 141.1058 141.2409 141.4163 141.7967 142.0100 142.1692 142.2125 142.7176 143.0413 143.1066 143.2117 143.3794 143.6258 144.1133 144.3645 144.5646 144.8240 145.0509 145.1207 145.2266 145.3710 145.5596 145.7012 145.8237 146.2761 146.4214 146.6907 147.0300 147.1209 147.2899 147.7377 147.9416 148.3328 148.4765 148.6053 148.8135 149.0011 149.4074 149.4235 149.6281 149.7535 149.8457 150.0107 150.3136 150.5106 150.6831 151.1031 151.2353 151.3195 151.5483 151.7590 151.8866 151.9119 152.1790 152.3271 152.5975 152.8805 152.9596 153.2197 153.4575 153.7183 154.3248 154.3479 154.9358 155.1492 155.6931 156.0731 156.2911 157.0718 157.1614 157.4966 157.7842 157.9385 158.0281 158.2254 158.3657 158.8618 159.1902 159.5464 159.6791 159.8841 160.2206 160.7608 160.9859 161.0621 161.3043 161.9000 162.3789 162.6619 163.1141 164.0668 164.8974 165.2949 168.0391 168.1572 168.5326 169.2797 169.7598 172.1600 172.2888 172.8137 176.2731 178.6613 178.8435 179.4846 181.9719 184.6672 185.2585 186.0819 186.6504 188.6201 189.0720 189.3276 189.6173 192.4008 194.0451 196.1230 199.1595 201.5130 204.5066 204.6331 206.9934 618.2107 621.8512 622.0726 626.5241 630.7561 632.7080 634.6622 635.4108 636.1184 637.2733 638.7479 639.1420 639.9846 641.6837 642.6067 643.3386 645.1944 647.2698 649.9801 651.7085 651.8255 659.3128 1200.4038 1206.6306 1209.8671</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">-0.286703 -0.480134 -0.277441 0.102949 0.018090 -0.071115 -0.280207 -0.273457 -0.257239 0.401400 -0.060892 -0.214826 -0.260195 0.078170 -0.085865 -0.306298 -0.038159 0.199974 -0.045990 0.024532 -0.210324 -0.186661 -0.139226 -0.138735 -0.196842 0.096874 0.088162 0.089894 0.096091 0.099984 0.091947 0.094051 0.096878 0.114677 0.083891 0.098601 0.088810 0.095186 0.106799 0.083836 0.116781 0.117412 0.163719 0.173658 0.113338 0.102743 0.148204 0.138594 0.174645 0.155313 0.155107</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">8.2867 8.4801 8.2774 5.8971 5.9819 6.0711 6.2802 6.2735 6.2572 5.5986 6.0609 6.2148 6.2602 5.9218 6.0859 6.3063 6.0382 5.8000 6.0460 5.9755 6.2103 6.1867 6.1392 6.1387 6.1968 0.9031 0.9118 0.9101 0.9039 0.9000 0.9081 0.9059 0.9031 0.8853 0.9161 0.9014 0.9112 0.9048 0.8932 0.9162 0.8832 0.8826 0.8363 0.8263 0.8867 0.8973 0.8518 0.8614 0.8254 0.8447 0.8449</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">-0.2867 -0.4801 -0.2774 0.1029 0.0181 -0.0711 -0.2802 -0.2735 -0.2572 0.4014 -0.0609 -0.2148 -0.2602 0.0782 -0.0859 -0.3063 -0.0382 0.2000 -0.0460 0.0245 -0.2103 -0.1867 -0.1392 -0.1387 -0.1968 0.0969 0.0882 0.0899 0.0961 0.1000 0.0919 0.0941 0.0969 0.1147 0.0839 0.0986 0.0888 0.0952 0.1068 0.0838 0.1168 0.1174 0.1637 0.1737 0.1133 0.1027 0.1482 0.1386 0.1746 0.1553 0.1551</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1169 2.0211 2.2778 3.7133 3.7921 3.8011 3.9155 3.8948 3.8769 4.1672 3.7647 3.9187 3.9365 3.8414 3.6936 3.9758 3.9711 3.6455 3.8278 3.6725 3.9400 3.9378 3.8635 3.8872 3.9482 1.0268 1.0355 1.0069 1.0016 1.0003 1.0214 0.9998 0.9996 1.0123 0.9976 0.9967 1.0089 1.0096 0.9994 0.9988 1.0106 0.9975 1.0168 0.9952 1.0045 1.0106 0.9942 1.0037 0.9750 0.9910 0.9935</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1169 2.0211 2.2778 3.7133 3.7921 3.8011 3.9155 3.8948 3.8769 4.1672 3.7647 3.9187 3.9365 3.8414 3.6936 3.9758 3.9711 3.6455 3.8278 3.6725 3.9400 3.9378 3.8635 3.8872 3.9482 1.0268 1.0355 1.0069 1.0016 1.0003 1.0214 0.9998 0.9996 1.0123 0.9976 0.9967 1.0089 1.0096 0.9994 0.9988 1.0106 0.9975 1.0168 0.9952 1.0045 1.0106 0.9942 1.0037 0.9750 0.9910 0.9935</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">1.1807 0.8561 1.8670 1.1385 1.0582 0.9198 0.8784 0.9428 0.9370 0.8588 1.0112 1.0087 1.0376 1.0183 0.9912 0.9902 0.9945 0.9908 0.9886 0.9940 1.8455 0.9682 0.9654 0.9644 0.9779 0.9850 1.0010 1.0051 0.9840 0.9847 0.9126 1.0221 0.9841 1.1974 1.6726 1.6620 0.9473 0.9715 0.9199 0.9041 1.0074 1.0044 1.3780 1.3719 1.4395 0.9625 1.4280 0.9858 1.4084 0.9661 1.4215 0.9840 0.9830</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">-0.024599721</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.777808828306</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">15.60968 -15.69623 -0.08655 20.32225 -19.88051 0.44174 0.79742 -1.33765 -0.54023</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.70319</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.78736</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
