<?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="-1.773019"
                        y3="2.377717"
                        z3="0.695528"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.013881"
                        y3="1.538758"
                        z3="-1.361885"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.258495"
                        y3="2.327149"
                        z3="-1.104655"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.941441"
                        y3="-0.50397"
                        z3="0.033354"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.571739"
                        y3="-1.104773"
                        z3="-0.04251"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.758051"
                        y3="0.290665"
                        z3="0.544749"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.631577"
                        y3="-0.127219"
                        z3="-1.255224"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.907401"
                        y3="-0.983047"
                        z3="1.091481"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.108657"
                        y3="-2.194487"
                        z3="0.835055"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.164625"
                        y3="1.437104"
                        z3="-0.167357"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.291846"
                        y3="-3.190816"
                        z3="0.477459"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.861204"
                        y3="-4.223628"
                        z3="1.474577"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.717698"
                        y3="-3.351851"
                        z3="-0.902409"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.973218"
                        y3="3.456833"
                        z3="0.190447"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.411857"
                        y3="2.984916"
                        z3="-0.069347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.332963"
                        y3="2.469331"
                        z3="0.899552"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.032754"
                        y3="2.865692"
                        z3="-1.264841"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.433346"
                        y3="2.08038"
                        z3="0.214943"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.675598"
                        y3="1.374137"
                        z3="0.620328"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.626414"
                        y3="-0.080052"
                        z3="0.211767"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.34953"
                        y3="-0.544581"
                        z3="-0.880763"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.810889"
                        y3="-0.970873"
                        z3="0.906454"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.26141"
                        y3="-1.874788"
                        z3="-1.274291"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.72429"
                        y3="-2.298869"
                        z3="0.518929"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.447156"
                        y3="-2.754867"
                        z3="-0.577057"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.144522"
                        y3="-1.096442"
                        z3="-1.039882"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.687843"
                        y3="0.357722"
                        z3="1.62472"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.941325"
                        y3="0.086069"
                        z3="-2.067803"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.270214"
                        y3="-0.951724"
                        z3="-1.57865"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.271535"
                        y3="0.747114"
                        z3="-1.118001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.385411"
                        y3="-1.914839"
                        z3="0.782511"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.43261"
                        y3="-1.158073"
                        z3="2.056296"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.695558"
                        y3="-0.243737"
                        z3="1.24765"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.450728"
                        y3="-2.16354"
                        z3="1.865199"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.268483"
                        y3="-4.03548"
                        z3="2.467965"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.228482"
                        y3="-4.25761"
                        z3="1.559891"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.173592"
                        y3="-5.22448"
                        z3="1.165047"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.210186"
                        y3="-2.783832"
                        z3="-1.014314"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.394065"
                        y3="-3.022272"
                        z3="-1.690632"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.471538"
                        y3="-4.395989"
                        z3="-1.101492"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.994567"
                        y3="4.205527"
                        z3="0.981765"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.420892"
                        y3="3.899426"
                        z3="-0.700667"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.181483"
                        y3="2.389381"
                        z3="1.964983"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.734726"
                        y3="3.118575"
                        z3="-2.270694"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.772335"
                        y3="1.458117"
                        z3="1.704061"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.552858"
                        y3="1.858256"
                        z3="0.18403"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.988793"
                        y3="0.137199"
                        z3="-1.429357"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.237382"
                        y3="-0.62034"
                        z3="1.757231"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.829602"
                        y3="-2.222116"
                        z3="-2.127944"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.090822"
                        y3="-2.980653"
                        z3="1.072182"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.375261"
                        y3="-3.79098"
                        z3="-0.882435"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.773,2.3777,.6955;-2.0139,1.5388,-1.3619;2.2585,2.3271,-1.1047;-3.9414,-.504,.0334;-2.5717,-1.1048,-.0425;-2.7581,.2907,.5447;-4.6316,-.1272,-1.2552;-4.9074,-.983,1.0915;-2.1087,-2.1945,.8351;-2.1646,1.4371,-.1674;-1.2918,-3.1908,.4775;-.8612,-4.2236,1.4746;-.7177,-3.3519,-.9024;-.9732,3.4568,.1904;.4119,2.9849,-.0693;1.333,2.4693,.8996;1.0328,2.8657,-1.2648;2.4333,2.0804,.2149;3.6756,1.3741,.6203;3.6264,-.0801,.2118;4.3495,-.5446,-.8808;2.8109,-.9709,.9065;4.2614,-1.8748,-1.2743;2.7243,-2.2989,.5189;3.4472,-2.7549,-.5771;-2.1445,-1.0964,-1.0399;-2.6878,.3577,1.6247;-3.9413,.0861,-2.0678;-5.2702,-.9517,-1.5787;-5.2715,.7471,-1.118;-5.3854,-1.9148,.7825;-4.4326,-1.1581,2.0563;-5.6956,-.2437,1.2476;-2.4507,-2.1635,1.8652;-1.2685,-4.0355,2.468;.2285,-4.2576,1.5599;-1.1736,-5.2245,1.165;.2102,-2.7838,-1.0143;-1.3941,-3.0223,-1.6906;-.4715,-4.396,-1.1015;-.9946,4.2055,.9818;-1.4209,3.8994,-.7007;1.1815,2.3894,1.965;.7347,3.1186,-2.2707;3.7723,1.4581,1.7041;4.5529,1.8583,.184;4.9888,.1372,-1.4294;2.2374,-.6203,1.7572;4.8296,-2.2221,-2.1279;2.0908,-2.9807,1.0722;3.3753,-3.791,-.8824;</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">2176.7853263858 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.157e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.268 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">0.256 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.530 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="-1.773019"
                                 y3="2.3777171"
                                 z3="0.69552822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.01388127"
                                 y3="1.5387582"
                                 z3="-1.36188478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.25849497"
                                 y3="2.32714936"
                                 z3="-1.10465541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.9414413"
                                 y3="-0.50397008"
                                 z3="0.0333538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.57173859"
                                 y3="-1.10477291"
                                 z3="-0.04251038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.75805076"
                                 y3="0.29066496"
                                 z3="0.54474943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.6315772"
                                 y3="-0.12721922"
                                 z3="-1.25522395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.90740084"
                                 y3="-0.98304696"
                                 z3="1.09148113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.10865666"
                                 y3="-2.19448681"
                                 z3="0.8350548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.16462541"
                                 y3="1.43710368"
                                 z3="-0.1673568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.29184558"
                                 y3="-3.19081558"
                                 z3="0.47745915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.86120418"
                                 y3="-4.22362781"
                                 z3="1.4745775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.71769809"
                                 y3="-3.35185073"
                                 z3="-0.90240918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.97321804"
                                 y3="3.4568326"
                                 z3="0.19044679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.41185682"
                                 y3="2.98491635"
                                 z3="-0.0693467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.3329635"
                                 y3="2.4693307"
                                 z3="0.89955195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.03275374"
                                 y3="2.86569157"
                                 z3="-1.26484141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.43334596"
                                 y3="2.08037989"
                                 z3="0.21494323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.67559825"
                                 y3="1.37413733"
                                 z3="0.62032816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.62641382"
                                 y3="-0.08005205"
                                 z3="0.21176677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.34952966"
                                 y3="-0.54458071"
                                 z3="-0.88076303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.81088919"
                                 y3="-0.97087311"
                                 z3="0.90645355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.26140981"
                                 y3="-1.87478842"
                                 z3="-1.274291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.72429032"
                                 y3="-2.29886874"
                                 z3="0.51892862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.44715589"
                                 y3="-2.75486681"
                                 z3="-0.57705704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.14452154"
                                 y3="-1.09644182"
                                 z3="-1.03988237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.68784261"
                                 y3="0.35772231"
                                 z3="1.62472034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.94132475"
                                 y3="0.08606911"
                                 z3="-2.06780289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.27021431"
                                 y3="-0.95172356"
                                 z3="-1.57864996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.27153511"
                                 y3="0.7471138"
                                 z3="-1.11800079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.38541118"
                                 y3="-1.91483865"
                                 z3="0.78251076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.43260978"
                                 y3="-1.15807261"
                                 z3="2.05629557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.69555831"
                                 y3="-0.24373733"
                                 z3="1.24764971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.45072799"
                                 y3="-2.1635403"
                                 z3="1.86519887">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.26848252"
                                 y3="-4.03547985"
                                 z3="2.4679653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.22848249"
                                 y3="-4.25761039"
                                 z3="1.55989144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.17359203"
                                 y3="-5.22448005"
                                 z3="1.16504694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.21018613"
                                 y3="-2.78383166"
                                 z3="-1.01431385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.39406493"
                                 y3="-3.02227187"
                                 z3="-1.6906321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.47153782"
                                 y3="-4.3959895"
                                 z3="-1.10149156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.99456739"
                                 y3="4.20552681"
                                 z3="0.9817646">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.42089235"
                                 y3="3.899426"
                                 z3="-0.70066724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.18148287"
                                 y3="2.38938135"
                                 z3="1.96498328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.73472604"
                                 y3="3.11857516"
                                 z3="-2.27069431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.77233529"
                                 y3="1.45811699"
                                 z3="1.70406085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.55285832"
                                 y3="1.85825589"
                                 z3="0.18402994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.98879331"
                                 y3="0.13719901"
                                 z3="-1.4293574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.23738205"
                                 y3="-0.62034048"
                                 z3="1.75723069">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.82960158"
                                 y3="-2.22211563"
                                 z3="-2.12794434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.09082175"
                                 y3="-2.98065281"
                                 z3="1.07218246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.37526137"
                                 y3="-3.79097968"
                                 z3="-0.88243531">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" 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 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.773,2.3777,.6955;-2.0139,1.5388,-1.3619;2.2585,2.3271,-1.1047;-3.9414,-.504,.0334;-2.5717,-1.1048,-.0425;-2.7581,.2907,.5447;-4.6316,-.1272,-1.2552;-4.9074,-.983,1.0915;-2.1087,-2.1945,.8351;-2.1646,1.4371,-.1674;-1.2918,-3.1908,.4775;-.8612,-4.2236,1.4746;-.7177,-3.3519,-.9024;-.9732,3.4568,.1904;.4119,2.9849,-.0693;1.333,2.4693,.8996;1.0328,2.8657,-1.2648;2.4333,2.0804,.2149;3.6756,1.3741,.6203;3.6264,-.0801,.2118;4.3495,-.5446,-.8808;2.8109,-.9709,.9065;4.2614,-1.8748,-1.2743;2.7243,-2.2989,.5189;3.4472,-2.7549,-.5771;-2.1445,-1.0964,-1.0399;-2.6878,.3577,1.6247;-3.9413,.0861,-2.0678;-5.2702,-.9517,-1.5786;-5.2715,.7471,-1.118;-5.3854,-1.9148,.7825;-4.4326,-1.1581,2.0563;-5.6956,-.2437,1.2476;-2.4507,-2.1635,1.8652;-1.2685,-4.0355,2.468;.2285,-4.2576,1.5599;-1.1736,-5.2245,1.165;.2102,-2.7838,-1.0143;-1.3941,-3.0223,-1.6906;-.4715,-4.396,-1.1015;-.9946,4.2055,.9818;-1.4209,3.8994,-.7007;1.1815,2.3894,1.965;.7347,3.1186,-2.2707;3.7723,1.4581,1.7041;4.5529,1.8583,.184;4.9888,.1372,-1.4294;2.2374,-.6203,1.7572;4.8296,-2.2221,-2.1279;2.0908,-2.9807,1.0722;3.3753,-3.791,-.8824;</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="-1.773019"
                        y3="2.377717"
                        z3="0.695528"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.013881"
                        y3="1.538758"
                        z3="-1.361885"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.258495"
                        y3="2.327149"
                        z3="-1.104655"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.941441"
                        y3="-0.50397"
                        z3="0.033354"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.571739"
                        y3="-1.104773"
                        z3="-0.04251"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.758051"
                        y3="0.290665"
                        z3="0.544749"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.631577"
                        y3="-0.127219"
                        z3="-1.255224"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.907401"
                        y3="-0.983047"
                        z3="1.091481"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.108657"
                        y3="-2.194487"
                        z3="0.835055"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.164625"
                        y3="1.437104"
                        z3="-0.167357"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.291846"
                        y3="-3.190816"
                        z3="0.477459"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.861204"
                        y3="-4.223628"
                        z3="1.474577"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.717698"
                        y3="-3.351851"
                        z3="-0.902409"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.973218"
                        y3="3.456833"
                        z3="0.190447"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.411857"
                        y3="2.984916"
                        z3="-0.069347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.332963"
                        y3="2.469331"
                        z3="0.899552"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.032754"
                        y3="2.865692"
                        z3="-1.264841"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.433346"
                        y3="2.08038"
                        z3="0.214943"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.675598"
                        y3="1.374137"
                        z3="0.620328"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.626414"
                        y3="-0.080052"
                        z3="0.211767"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.34953"
                        y3="-0.544581"
                        z3="-0.880763"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.810889"
                        y3="-0.970873"
                        z3="0.906454"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.26141"
                        y3="-1.874788"
                        z3="-1.274291"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.72429"
                        y3="-2.298869"
                        z3="0.518929"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.447156"
                        y3="-2.754867"
                        z3="-0.577057"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.144522"
                        y3="-1.096442"
                        z3="-1.039882"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.687843"
                        y3="0.357722"
                        z3="1.62472"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.941325"
                        y3="0.086069"
                        z3="-2.067803"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.270214"
                        y3="-0.951724"
                        z3="-1.57865"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.271535"
                        y3="0.747114"
                        z3="-1.118001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.385411"
                        y3="-1.914839"
                        z3="0.782511"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.43261"
                        y3="-1.158073"
                        z3="2.056296"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.695558"
                        y3="-0.243737"
                        z3="1.24765"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.450728"
                        y3="-2.16354"
                        z3="1.865199"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.268483"
                        y3="-4.03548"
                        z3="2.467965"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.228482"
                        y3="-4.25761"
                        z3="1.559891"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.173592"
                        y3="-5.22448"
                        z3="1.165047"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.210186"
                        y3="-2.783832"
                        z3="-1.014314"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.394065"
                        y3="-3.022272"
                        z3="-1.690632"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.471538"
                        y3="-4.395989"
                        z3="-1.101492"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.994567"
                        y3="4.205527"
                        z3="0.981765"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.420892"
                        y3="3.899426"
                        z3="-0.700667"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.181483"
                        y3="2.389381"
                        z3="1.964983"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.734726"
                        y3="3.118575"
                        z3="-2.270694"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.772335"
                        y3="1.458117"
                        z3="1.704061"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.552858"
                        y3="1.858256"
                        z3="0.18403"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.988793"
                        y3="0.137199"
                        z3="-1.429357"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.237382"
                        y3="-0.62034"
                        z3="1.757231"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.829602"
                        y3="-2.222116"
                        z3="-2.127944"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.090822"
                        y3="-2.980653"
                        z3="1.072182"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.375261"
                        y3="-3.79098"
                        z3="-0.882435"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.773,2.3777,.6955;-2.0139,1.5388,-1.3619;2.2585,2.3271,-1.1047;-3.9414,-.504,.0334;-2.5717,-1.1048,-.0425;-2.7581,.2907,.5447;-4.6316,-.1272,-1.2552;-4.9074,-.983,1.0915;-2.1087,-2.1945,.8351;-2.1646,1.4371,-.1674;-1.2918,-3.1908,.4775;-.8612,-4.2236,1.4746;-.7177,-3.3519,-.9024;-.9732,3.4568,.1904;.4119,2.9849,-.0693;1.333,2.4693,.8996;1.0328,2.8657,-1.2648;2.4333,2.0804,.2149;3.6756,1.3741,.6203;3.6264,-.0801,.2118;4.3495,-.5446,-.8808;2.8109,-.9709,.9065;4.2614,-1.8748,-1.2743;2.7243,-2.2989,.5189;3.4472,-2.7549,-.5771;-2.1445,-1.0964,-1.0399;-2.6878,.3577,1.6247;-3.9413,.0861,-2.0678;-5.2702,-.9517,-1.5787;-5.2715,.7471,-1.118;-5.3854,-1.9148,.7825;-4.4326,-1.1581,2.0563;-5.6956,-.2437,1.2476;-2.4507,-2.1635,1.8652;-1.2685,-4.0355,2.468;.2285,-4.2576,1.5599;-1.1736,-5.2245,1.165;.2102,-2.7838,-1.0143;-1.3941,-3.0223,-1.6906;-.4715,-4.396,-1.1015;-.9946,4.2055,.9818;-1.4209,3.8994,-.7007;1.1815,2.3894,1.965;.7347,3.1186,-2.2707;3.7723,1.4581,1.7041;4.5529,1.8583,.184;4.9888,.1372,-1.4294;2.2374,-.6203,1.7572;4.8296,-2.2221,-2.1279;2.0908,-2.9807,1.0722;3.3753,-3.791,-.8824;</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">3042</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2454.5602</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1448.7035</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.75272030</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2176.78532639</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3256.53804669</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5793.09775528</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2536.55970859</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02636441</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.62609027</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.87336997</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00453947</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000002595002</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000002595002</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000005190005</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.463928294219</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">-525.1963 -524.6026 -522.9450 -283.2574 -281.2378 -281.1236 -280.8758 -280.2735 -279.9999 -279.9404 -279.9098 -279.8819 -279.7301 -279.7193 -279.6662 -279.6641 -279.6193 -279.6150 -279.6126 -279.4235 -279.2681 -279.1803 -279.1601 -279.1434 -279.1092 -33.6907 -33.5018 -30.9746 -27.3265 -26.7386 -25.4565 -25.1357 -25.0092 -23.6520 -23.4550 -23.3055 -22.8967 -21.9702 -21.8051 -21.7039 -21.5659 -20.2992 -19.4771 -19.1454 -18.9928 -18.2902 -17.8263 -17.7596 -17.4029 -17.0433 -16.7021 -16.2104 -16.2049 -15.7295 -15.5036 -15.3655 -15.2254 -15.1664 -14.9500 -14.5290 -14.4015 -14.3172 -14.1624 -14.0591 -13.9387 -13.7457 -13.6409 -13.4835 -13.3603 -13.2105 -13.0344 -12.9855 -12.7859 -12.6961 -12.6455 -12.4619 -12.3533 -12.0489 -11.9930 -11.7611 -11.6237 -11.3555 -11.1265 -11.0621 -10.4724 -10.0522 -10.0071 -9.3257 -9.1847 -8.4678 -8.3128 1.6173 1.6723 1.9727 2.4569 2.8282 3.1486 3.4633 3.6281 3.6867 3.8151 4.1703 4.2158 4.3435 4.5619 4.6292 4.8182 4.8645 4.9583 5.0636 5.1305 5.2065 5.2419 5.3672 5.4562 5.5548 5.7271 5.8570 5.9795 6.0341 6.0585 6.1906 6.2884 6.3443 6.5272 6.6336 6.6545 6.7471 6.8339 6.9714 6.9868 7.1010 7.2810 7.3051 7.4057 7.5501 7.6750 7.9079 7.9657 8.1754 8.2130 8.3325 8.3521 8.5058 8.6206 8.7112 8.8787 8.8828 9.0044 9.0476 9.2497 9.5142 9.6175 9.7039 9.8883 9.9636 10.0489 10.1566 10.2601 10.4107 10.5443 10.6213 10.6929 10.7895 10.9433 11.0331 11.1153 11.1511 11.3353 11.3843 11.4887 11.5430 11.6003 11.7596 11.8541 11.9453 12.0674 12.1469 12.3315 12.4584 12.4766 12.6414 12.7826 12.8153 12.9229 12.9667 13.0911 13.0980 13.1945 13.3625 13.5148 13.6332 13.7119 13.7508 13.7901 13.8961 14.0432 14.1092 14.1407 14.1865 14.2997 14.4872 14.5948 14.6297 14.7340 14.8436 14.8986 15.0321 15.1713 15.1901 15.3186 15.3593 15.3911 15.5887 15.6699 15.8171 15.8696 15.9135 16.0118 16.1473 16.2778 16.4348 16.4574 16.4921 16.5991 16.6866 16.7383 16.8312 16.8669 17.0412 17.1029 17.1711 17.4841 17.5433 17.6221 17.7493 17.8013 18.0262 18.1651 18.3670 18.3816 18.5728 18.7123 18.8407 18.9415 18.9563 19.0709 19.3661 19.4763 19.6300 19.9342 20.0008 20.0749 20.2368 20.2926 20.5145 20.5460 20.6574 20.7921 20.8558 21.0262 21.2978 21.3576 21.4968 21.5639 21.8242 21.9026 22.0162 22.2094 22.4729 22.5272 22.8256 22.8645 23.0038 23.1791 23.3692 23.4428 23.6605 23.7947 23.8806 24.0968 24.1665 24.2442 24.4762 24.6380 24.7720 24.8253 24.8311 25.3855 25.5772 25.6727 25.7291 25.9654 26.1655 26.2705 26.3020 26.6412 26.7261 26.8859 27.0255 27.0643 27.2395 27.3149 27.5281 27.7043 27.7913 27.8389 28.0023 28.1539 28.3769 28.4269 28.5783 28.7796 28.9447 28.9893 29.1105 29.1993 29.3334 29.3502 29.5029 29.5327 29.6901 29.7936 29.8963 30.2576 30.2865 30.4303 30.5545 30.6639 30.7822 30.7978 30.9400 31.1780 31.3177 31.4161 31.6133 31.6548 31.7820 32.0550 32.1187 32.2034 32.3406 32.6891 32.7673 32.8223 33.0213 33.1360 33.2155 33.2618 33.4886 33.5851 33.6665 33.8780 33.9007 34.0458 34.1520 34.3512 34.3636 34.4755 34.8145 34.8321 34.9966 35.2108 35.2695 35.3978 35.5362 35.7380 35.7971 35.8652 36.0186 36.2941 36.4586 36.5275 36.7320 36.7818 36.9122 37.0056 37.0723 37.2332 37.4651 37.6001 37.6706 37.7200 37.9777 38.2332 38.2989 38.3810 38.5669 38.7493 38.9241 39.0405 39.0996 39.3482 39.4120 39.6285 39.6477 39.7813 39.8019 39.9889 40.0094 40.3146 40.4668 40.5854 40.7262 40.8489 40.9577 41.2050 41.3842 41.5515 41.5674 41.7109 41.8198 41.9978 42.0732 42.1581 42.2889 42.3499 42.4197 42.5664 42.9340 42.9751 43.0626 43.1080 43.3507 43.5442 43.5675 43.7295 43.7796 43.9822 44.1918 44.2311 44.4729 44.5908 44.6851 44.8314 44.8888 44.9933 45.0963 45.2323 45.2664 45.4479 45.5306 45.6680 45.9073 45.9618 46.2318 46.3528 46.4729 46.5755 46.7195 46.8807 46.8923 47.1903 47.4322 47.5238 47.6690 47.7928 47.8501 48.1949 48.4342 48.5594 48.6378 48.6962 48.8664 49.0399 49.2796 49.3443 49.5587 49.6938 49.8221 49.9513 50.1086 50.3083 50.5048 50.7257 50.8800 50.9954 51.4425 51.6215 51.8475 51.9251 52.1013 52.3565 52.7740 52.9528 53.1060 53.4110 53.6132 53.9302 54.2974 54.4890 54.8819 55.1627 55.3592 55.6701 56.0102 56.2823 56.4576 56.7403 56.9250 57.1505 57.4179 57.5872 57.7232 57.7559 58.0631 58.2060 58.4667 58.6581 58.9593 59.1558 59.4493 59.5200 59.5706 60.1980 60.2888 60.5084 60.7914 61.0934 61.3655 61.6248 61.6905 61.9695 62.2094 62.3909 62.7942 62.9152 63.0531 63.1787 63.8500 64.3140 64.4810 64.7680 64.8061 65.0252 65.1675 65.3435 65.6448 66.0869 66.3860 66.8125 67.0112 67.1595 67.4249 67.6745 67.7389 67.8985 68.3359 68.9561 69.0722 69.3693 69.7209 69.8510 69.9571 70.2569 70.3688 70.6696 70.9151 71.1560 71.2869 71.4887 71.7948 71.8712 72.2040 72.3260 72.4979 72.5955 72.9063 73.1921 73.2540 73.4385 73.7142 73.9927 74.1954 74.4371 74.5664 74.7822 74.8808 75.0590 75.3975 75.5741 75.7450 75.9592 76.4047 76.5788 76.6774 76.9411 77.2300 77.2571 77.4020 77.4601 77.5510 77.7790 77.8919 77.9519 78.1071 78.2886 78.4458 78.5611 78.6741 78.8525 78.8616 79.0642 79.1055 79.2914 79.3437 79.5291 79.6838 79.6898 79.8474 79.9524 79.9808 80.2135 80.2705 80.5606 80.7134 80.9607 80.9997 81.1039 81.1101 81.2366 81.4643 81.6761 81.7039 81.7760 82.1863 82.2674 82.3815 82.4417 82.5403 82.6743 83.0668 83.2036 83.2600 83.3541 83.4175 83.5684 83.6671 83.7459 83.9641 84.1236 84.2921 84.4216 84.4628 84.7063 85.0243 85.1350 85.1983 85.2658 85.2735 85.5037 85.6341 85.6820 85.8141 85.8679 86.0181 86.1055 86.2101 86.3184 86.4173 86.4669 86.6450 86.7134 86.8219 86.8778 86.9897 87.0910 87.3648 87.4641 87.5222 87.8919 88.0159 88.3012 88.3678 88.4349 88.6628 88.7590 88.9055 89.0646 89.1383 89.2343 89.2468 89.4020 89.4355 89.6506 89.7459 89.9725 90.0765 90.1170 90.2375 90.6230 90.6877 90.8675 90.9034 91.1881 91.2442 91.4215 91.5167 91.9241 92.0724 92.0745 92.3367 92.3753 92.5025 92.5929 92.7763 92.8648 92.9500 93.0580 93.1111 93.2770 93.3370 93.4310 93.5402 93.6956 93.7851 93.8683 94.0873 94.2173 94.2756 94.3556 94.5734 94.6517 94.7399 94.7978 95.0700 95.1268 95.2458 95.3971 95.5384 95.5984 95.7928 95.9399 96.0004 96.2658 96.3724 96.5878 96.6958 96.8850 96.9681 97.1171 97.2316 97.3939 97.5829 97.6284 97.9130 97.9959 98.0749 98.2562 98.3243 98.5399 98.6745 98.8029 98.8791 98.9686 99.0816 99.1432 99.3214 99.4250 99.5114 99.7216 99.7597 99.9039 99.9774 100.1175 100.1879 100.3537 100.4478 100.5795 100.9474 101.1254 101.4506 101.4917 101.7684 101.9963 102.1493 102.3140 102.3446 102.5193 102.6695 102.7255 102.8908 103.0131 103.1585 103.2324 103.6066 103.7258 103.8571 103.9549 104.0275 104.2059 104.5757 104.8404 104.9344 105.2787 105.3672 105.5130 105.5832 105.7844 106.0099 106.0972 106.1863 106.3774 106.4553 106.5578 106.7186 106.7801 107.1195 107.1662 107.4641 107.6398 107.7518 107.7751 108.0432 108.1140 108.3522 108.3803 108.5079 108.5326 108.9336 109.0747 109.1482 109.2492 109.3657 109.6123 109.8098 109.9506 110.1015 110.2672 110.3306 110.5520 110.6739 110.7580 110.8147 110.8894 111.0160 111.2025 111.2282 111.4032 111.5260 111.6196 111.7680 111.9631 112.2002 112.4056 112.5493 112.7972 112.8240 113.0079 113.0867 113.2897 113.3691 113.4257 113.4600 113.7646 113.9004 114.1376 114.4517 114.5565 114.6486 114.8571 115.0877 115.2123 115.2764 115.3770 115.4274 115.7074 115.8671 115.9968 116.0935 116.1163 116.2838 116.4043 116.6612 116.8515 116.9342 117.0834 117.2663 117.4021 117.5860 117.7138 117.8753 118.0054 118.0967 118.1801 118.2616 118.3853 118.5523 118.5901 118.7088 118.8792 119.1290 119.3079 119.5629 119.6106 119.8899 120.0873 120.2733 120.4037 120.5124 120.6990 120.8185 120.8965 121.0122 121.2012 121.3980 121.5884 121.6559 121.8245 121.8425 122.2628 122.6430 122.9172 123.0291 123.2731 123.3738 123.6586 123.7422 124.0633 124.2161 124.6374 124.9058 125.0870 125.2159 125.5105 125.6883 126.0053 126.3195 126.4279 126.5700 126.6549 126.9130 127.0520 127.1908 127.5513 127.6710 127.8977 128.4326 128.6215 128.8701 129.0845 129.3035 129.4013 129.5640 129.7889 129.9465 130.1543 130.4864 130.7308 130.9693 131.1517 131.2369 131.3819 131.5452 131.7093 131.9308 131.9598 132.4359 132.4867 132.7563 133.1472 133.2389 133.3277 133.3828 133.4831 133.7669 134.1934 134.3419 134.4645 134.6511 134.9456 135.0747 135.2254 135.6208 135.7089 135.9765 136.4447 136.6604 137.1676 137.2484 137.6368 138.2985 138.4798 138.8347 138.9275 139.1565 139.2213 139.3700 139.9479 140.2547 140.3947 140.7008 140.8688 140.9635 141.4414 141.4690 141.8675 141.8868 142.1078 142.3292 142.6845 142.8711 143.0726 143.1775 143.4438 143.5156 144.1854 144.3780 144.4945 144.7274 144.8338 145.1646 145.4550 145.5171 145.6415 145.6710 145.8975 145.9970 146.4670 147.0982 147.2079 147.3695 147.6374 147.7601 148.3366 148.4511 148.7652 148.8055 148.9437 149.0664 149.2805 149.7016 149.8094 150.0494 150.1258 150.2606 150.7239 150.9438 151.0806 151.2910 151.5477 151.7101 151.7922 152.0599 152.2062 152.3753 152.5917 152.6855 152.9983 153.0886 153.2944 153.4770 153.5311 153.7306 154.2880 154.4643 154.9851 155.3357 155.7219 156.3345 156.8544 156.8886 157.6237 157.8295 157.8969 158.1778 158.5212 158.7754 159.0501 159.1890 159.3392 159.6044 159.6667 160.0620 160.2229 161.0556 161.1685 161.3506 161.7807 162.2384 162.4704 163.4488 163.8295 164.8847 165.0603 168.1480 168.2589 168.6025 169.0540 169.8531 172.1170 172.3850 172.6804 176.5909 178.6359 178.9012 179.5945 182.0313 184.6305 185.5098 186.3811 186.7109 188.6976 189.0335 189.1965 189.4560 192.3472 193.7347 196.1890 199.1723 201.6362 204.4512 204.7591 206.8248 619.5541 622.5264 622.9486 626.5826 630.6844 632.7299 634.8796 635.3258 636.6875 637.1442 639.0301 639.4903 639.7831 641.3922 642.5781 643.0327 644.6560 647.2991 650.2140 651.1955 651.5269 659.4732 1200.1721 1206.7797 1209.5471</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">-0.289489 -0.473349 -0.277066 0.105386 0.043978 -0.092469 -0.276182 -0.277437 -0.282070 0.397862 -0.036654 -0.212429 -0.290218 0.098372 -0.080034 -0.345619 -0.017822 0.207712 -0.065587 0.056799 -0.197926 -0.197268 -0.132715 -0.181741 -0.197609 0.094124 0.085333 0.092583 0.093581 0.096775 0.098428 0.088966 0.097000 0.113821 0.087133 0.088479 0.096119 0.106055 0.104625 0.098992 0.119837 0.113329 0.158401 0.172907 0.115405 0.107607 0.139088 0.140012 0.156299 0.193260 0.155419</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">8.2895 8.4733 8.2771 5.8946 5.9560 6.0925 6.2762 6.2774 6.2821 5.6021 6.0367 6.2124 6.2902 5.9016 6.0800 6.3456 6.0178 5.7923 6.0656 5.9432 6.1979 6.1973 6.1327 6.1817 6.1976 0.9059 0.9147 0.9074 0.9064 0.9032 0.9016 0.9110 0.9030 0.8862 0.9129 0.9115 0.9039 0.8939 0.8954 0.9010 0.8802 0.8867 0.8416 0.8271 0.8846 0.8924 0.8609 0.8600 0.8437 0.8067 0.8446</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">-0.2895 -0.4733 -0.2771 0.1054 0.0440 -0.0925 -0.2762 -0.2774 -0.2821 0.3979 -0.0367 -0.2124 -0.2902 0.0984 -0.0800 -0.3456 -0.0178 0.2077 -0.0656 0.0568 -0.1979 -0.1973 -0.1327 -0.1817 -0.1976 0.0941 0.0853 0.0926 0.0936 0.0968 0.0984 0.0890 0.0970 0.1138 0.0871 0.0885 0.0961 0.1061 0.1046 0.0990 0.1198 0.1133 0.1584 0.1729 0.1154 0.1076 0.1391 0.1400 0.1563 0.1933 0.1554</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1139 2.0328 2.2771 3.6932 3.7727 3.8444 3.8984 3.9143 3.8995 4.1668 3.7212 3.9164 3.9398 3.8380 3.6452 4.0034 3.9577 3.6219 3.8339 3.5947 3.9609 3.9480 3.8854 3.8547 3.9091 1.0305 1.0369 1.0210 0.9999 0.9997 1.0010 1.0062 1.0014 1.0124 1.0095 0.9957 0.9957 0.9921 1.0035 0.9996 0.9909 1.0102 1.0099 0.9981 1.0074 1.0109 1.0046 1.0071 0.9901 0.9606 0.9939</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1139 2.0328 2.2771 3.6932 3.7727 3.8444 3.8984 3.9143 3.8995 4.1668 3.7212 3.9164 3.9398 3.8380 3.6452 4.0034 3.9577 3.6219 3.8339 3.5947 3.9609 3.9480 3.8854 3.8547 3.9091 1.0305 1.0369 1.0210 0.9999 0.9997 1.0010 1.0062 1.0014 1.0124 1.0095 0.9957 0.9957 0.9921 1.0035 0.9996 0.9909 1.0102 1.0099 0.9981 1.0074 1.0109 1.0046 1.0071 0.9901 0.9606 0.9939</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">1.1712 0.8634 1.8839 1.1323 1.0599 0.9012 0.8894 0.9374 0.9431 0.8757 1.0068 1.0077 1.0259 1.0220 0.9906 0.9888 0.9945 0.9950 0.9907 0.9900 1.8564 0.9716 0.9587 0.9398 1.0011 0.9757 0.9868 0.9776 1.0046 0.9954 0.9102 0.9762 1.0229 1.1931 1.6607 1.6453 0.9724 0.9701 0.9193 0.8786 1.0150 1.0110 1.3678 1.3565 1.4290 0.9880 1.4431 0.9854 1.4201 0.9838 1.3820 0.9648 0.9868</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">-0.024861123</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.777581424561</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-14.68781 14.76049 0.07268 -20.39930 20.14356 -0.25574 3.59726 -2.50336 1.09390</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.12574</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.86141</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
