<?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="1.164937"
                        y3="-0.504759"
                        z3="0.799485"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.897782"
                        y3="-1.563547"
                        z3="-1.030005"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.493257"
                        y3="-1.891489"
                        z3="-1.21594"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.85041"
                        y3="1.291892"
                        z3="-1.866347"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.004621"
                        y3="0.530923"
                        z3="-1.290275"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.703251"
                        y3="0.627643"
                        z3="-0.511271"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.864925"
                        y3="2.802792"
                        z3="-1.859305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.158382"
                        y3="0.72645"
                        z3="-3.083392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.219687"
                        y3="1.178202"
                        z3="-0.767033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.897889"
                        y3="-0.595934"
                        z3="-0.311483"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.463415"
                        y3="0.692314"
                        z3="-0.79234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.604217"
                        y3="1.478877"
                        z3="-0.216901"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.856974"
                        y3="-0.636353"
                        z3="-1.363378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.318716"
                        y3="-1.61594"
                        z3="1.113323"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.964743"
                        y3="-1.581855"
                        z3="0.359974"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.191947"
                        y3="-0.969771"
                        z3="0.770689"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.217597"
                        y3="-2.12063"
                        z3="-0.856427"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.084284"
                        y3="-1.193199"
                        z3="-0.221927"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.517448"
                        y3="-0.831759"
                        z3="-0.404267"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.092935"
                        y3="-0.205005"
                        z3="0.836081"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.446536"
                        y3="-0.998331"
                        z3="1.92403"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.261884"
                        y3="1.170438"
                        z3="0.93106"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.96208"
                        y3="-0.430029"
                        z3="3.077539"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.779389"
                        y3="1.744303"
                        z3="2.084132"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.131267"
                        y3="0.945244"
                        z3="3.160326"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.150754"
                        y3="-0.441667"
                        z3="-1.746317"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.699058"
                        y3="1.307558"
                        z3="0.333479"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.454474"
                        y3="3.184395"
                        z3="-2.694743"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.276983"
                        y3="3.226123"
                        z3="-0.944127"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.849711"
                        y3="3.188565"
                        z3="-1.964456"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.202273"
                        y3="-0.358132"
                        z3="-3.131263"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.629736"
                        y3="1.12181"
                        z3="-3.985019"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.106941"
                        y3="1.019462"
                        z3="-3.105357"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.079956"
                        y3="2.152199"
                        z3="-0.307988"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.082236"
                        y3="0.936802"
                        z3="0.602945"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.379644"
                        y3="1.65359"
                        z3="-0.966843"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.285766"
                        y3="2.448068"
                        z3="0.16479"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.333101"
                        y3="-1.254535"
                        z3="-0.598357"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.024957"
                        y3="-1.205527"
                        z3="-1.770802"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.592899"
                        y3="-0.510052"
                        z3="-2.161502"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.130391"
                        y3="-1.5255"
                        z3="2.182409"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.848873"
                        y3="-2.553525"
                        z3="0.942595"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.382953"
                        y3="-0.439865"
                        z3="1.689992"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.600484"
                        y3="-2.665566"
                        z3="-1.551165"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.089085"
                        y3="-1.727255"
                        z3="-0.668287"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.624902"
                        y3="-0.147606"
                        z3="-1.251804"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.313835"
                        y3="-2.072202"
                        z3="1.865462"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.988094"
                        y3="1.801526"
                        z3="0.09411"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.235331"
                        y3="-1.061198"
                        z3="3.913061"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.908356"
                        y3="2.817256"
                        z3="2.13957"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.537086"
                        y3="1.390055"
                        z3="4.059291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" 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 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.1649,-.5048,.7995;1.8978,-1.5635,-1.03;-2.4933,-1.8915,-1.2159;2.8504,1.2919,-1.8663;4.0046,.5309,-1.2903;2.7033,.6276,-.5113;2.8649,2.8028,-1.8593;2.1584,.7265,-3.0834;5.2197,1.1782,-.767;1.8979,-.5959,-.3115;6.4634,.6923,-.7923;7.6042,1.4789,-.2169;6.857,-.6364,-1.3634;.3187,-1.6159,1.1133;-.9647,-1.5819,.36;-2.1919,-.9698,.7707;-1.2176,-2.1206,-.8564;-3.0843,-1.1932,-.2219;-4.5174,-.8318,-.4043;-5.0929,-.205,.8361;-5.4465,-.9983,1.924;-5.2619,1.1704,.9311;-5.9621,-.43,3.0775;-5.7794,1.7443,2.0841;-6.1313,.9452,3.1603;4.1508,-.4417,-1.7463;2.6991,1.3076,.3335;3.4545,3.1844,-2.6947;3.277,3.2261,-.9441;1.8497,3.1886,-1.9645;2.2023,-.3581,-3.1313;2.6297,1.1218,-3.985;1.1069,1.0195,-3.1054;5.08,2.1522,-.308;8.0822,.9368,.6029;8.3796,1.6536,-.9668;7.2858,2.4481,.1648;7.3331,-1.2545,-.5984;6.025,-1.2055,-1.7708;7.5929,-.5101,-2.1615;.1304,-1.5255,2.1824;.8489,-2.5535,.9426;-2.383,-.4399,1.69;-.6005,-2.6656,-1.5512;-5.0891,-1.7273,-.6683;-4.6249,-.1476,-1.2518;-5.3138,-2.0722,1.8655;-4.9881,1.8015,.0941;-6.2353,-1.0612,3.9131;-5.9084,2.8173,2.1396;-6.5371,1.3901,4.0593;</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">2037.6307907087 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.612e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.620 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">0.339 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.965 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="1.16493747"
                                 y3="-0.50475884"
                                 z3="0.7994847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.89778198"
                                 y3="-1.56354699"
                                 z3="-1.03000494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.49325713"
                                 y3="-1.89148933"
                                 z3="-1.21593958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.85041047"
                                 y3="1.2918918"
                                 z3="-1.86634742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.00462087"
                                 y3="0.53092257"
                                 z3="-1.29027458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.70325057"
                                 y3="0.62764343"
                                 z3="-0.51127074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.86492483"
                                 y3="2.80279169"
                                 z3="-1.85930459">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1583822"
                                 y3="0.72644952"
                                 z3="-3.08339213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.21968681"
                                 y3="1.17820247"
                                 z3="-0.76703283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.89788881"
                                 y3="-0.59593449"
                                 z3="-0.31148292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.46341495"
                                 y3="0.69231447"
                                 z3="-0.79234005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.60421709"
                                 y3="1.47887655"
                                 z3="-0.21690076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.85697428"
                                 y3="-0.63635254"
                                 z3="-1.3633775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.31871562"
                                 y3="-1.61594017"
                                 z3="1.11332279">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.96474296"
                                 y3="-1.58185529"
                                 z3="0.35997443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.19194691"
                                 y3="-0.96977101"
                                 z3="0.77068875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.21759668"
                                 y3="-2.12062962"
                                 z3="-0.85642726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.08428397"
                                 y3="-1.19319871"
                                 z3="-0.22192652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.51744753"
                                 y3="-0.83175857"
                                 z3="-0.40426678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.09293533"
                                 y3="-0.20500521"
                                 z3="0.83608089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.44653614"
                                 y3="-0.99833142"
                                 z3="1.92402996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.261884"
                                 y3="1.17043846"
                                 z3="0.93105986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.96208013"
                                 y3="-0.43002903"
                                 z3="3.07753853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.77938917"
                                 y3="1.74430344"
                                 z3="2.0841319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.13126664"
                                 y3="0.9452443"
                                 z3="3.16032574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.15075434"
                                 y3="-0.44166741"
                                 z3="-1.74631714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.69905775"
                                 y3="1.30755762"
                                 z3="0.333479">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.45447385"
                                 y3="3.18439549"
                                 z3="-2.69474323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.27698295"
                                 y3="3.22612265"
                                 z3="-0.94412709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.84971137"
                                 y3="3.18856488"
                                 z3="-1.96445585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.20227295"
                                 y3="-0.35813219"
                                 z3="-3.13126277">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.62973646"
                                 y3="1.12180952"
                                 z3="-3.985019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.10694122"
                                 y3="1.01946247"
                                 z3="-3.10535716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.07995583"
                                 y3="2.15219923"
                                 z3="-0.30798772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.08223603"
                                 y3="0.93680203"
                                 z3="0.60294467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.37964396"
                                 y3="1.65359011"
                                 z3="-0.96684294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.28576568"
                                 y3="2.44806814"
                                 z3="0.16478958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.33310065"
                                 y3="-1.25453487"
                                 z3="-0.5983573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.02495748"
                                 y3="-1.20552712"
                                 z3="-1.77080165">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.59289908"
                                 y3="-0.51005233"
                                 z3="-2.16150159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.13039084"
                                 y3="-1.52550002"
                                 z3="2.18240889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.84887344"
                                 y3="-2.55352509"
                                 z3="0.94259472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.38295259"
                                 y3="-0.43986535"
                                 z3="1.68999206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.60048427"
                                 y3="-2.66556584"
                                 z3="-1.55116499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.08908529"
                                 y3="-1.72725458"
                                 z3="-0.66828683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.62490179"
                                 y3="-0.1476057"
                                 z3="-1.25180364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.3138352"
                                 y3="-2.07220175"
                                 z3="1.86546214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.98809368"
                                 y3="1.80152552"
                                 z3="0.09410983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.23533075"
                                 y3="-1.06119801"
                                 z3="3.91306109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.90835574"
                                 y3="2.8172559"
                                 z3="2.13956955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.53708585"
                                 y3="1.39005506"
                                 z3="4.05929084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.1649,-.5048,.7995;1.8978,-1.5635,-1.03;-2.4933,-1.8915,-1.2159;2.8504,1.2919,-1.8663;4.0046,.5309,-1.2903;2.7033,.6276,-.5113;2.8649,2.8028,-1.8593;2.1584,.7264,-3.0834;5.2197,1.1782,-.767;1.8979,-.5959,-.3115;6.4634,.6923,-.7923;7.6042,1.4789,-.2169;6.857,-.6364,-1.3634;.3187,-1.6159,1.1133;-.9647,-1.5819,.36;-2.1919,-.9698,.7707;-1.2176,-2.1206,-.8564;-3.0843,-1.1932,-.2219;-4.5174,-.8318,-.4043;-5.0929,-.205,.8361;-5.4465,-.9983,1.924;-5.2619,1.1704,.9311;-5.9621,-.43,3.0775;-5.7794,1.7443,2.0841;-6.1313,.9452,3.1603;4.1508,-.4417,-1.7463;2.6991,1.3076,.3335;3.4545,3.1844,-2.6947;3.277,3.2261,-.9441;1.8497,3.1886,-1.9645;2.2023,-.3581,-3.1313;2.6297,1.1218,-3.985;1.1069,1.0195,-3.1054;5.08,2.1522,-.308;8.0822,.9368,.6029;8.3796,1.6536,-.9668;7.2858,2.4481,.1648;7.3331,-1.2545,-.5984;6.025,-1.2055,-1.7708;7.5929,-.5101,-2.1615;.1304,-1.5255,2.1824;.8489,-2.5535,.9426;-2.383,-.4399,1.69;-.6005,-2.6656,-1.5512;-5.0891,-1.7273,-.6683;-4.6249,-.1476,-1.2518;-5.3138,-2.0722,1.8655;-4.9881,1.8015,.0941;-6.2353,-1.0612,3.9131;-5.9084,2.8173,2.1396;-6.5371,1.3901,4.0593;</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>
               </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="1.164937"
                        y3="-0.504759"
                        z3="0.799485"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.897782"
                        y3="-1.563547"
                        z3="-1.030005"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.493257"
                        y3="-1.891489"
                        z3="-1.21594"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.85041"
                        y3="1.291892"
                        z3="-1.866347"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.004621"
                        y3="0.530923"
                        z3="-1.290275"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.703251"
                        y3="0.627643"
                        z3="-0.511271"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.864925"
                        y3="2.802792"
                        z3="-1.859305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.158382"
                        y3="0.72645"
                        z3="-3.083392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.219687"
                        y3="1.178202"
                        z3="-0.767033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.897889"
                        y3="-0.595934"
                        z3="-0.311483"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.463415"
                        y3="0.692314"
                        z3="-0.79234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.604217"
                        y3="1.478877"
                        z3="-0.216901"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.856974"
                        y3="-0.636353"
                        z3="-1.363378"/>
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                        id="a14"
                        x3="0.318716"
                        y3="-1.61594"
                        z3="1.113323"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.964743"
                        y3="-1.581855"
                        z3="0.359974"/>
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                        id="a16"
                        x3="-2.191947"
                        y3="-0.969771"
                        z3="0.770689"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.217597"
                        y3="-2.12063"
                        z3="-0.856427"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.084284"
                        y3="-1.193199"
                        z3="-0.221927"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.517448"
                        y3="-0.831759"
                        z3="-0.404267"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.092935"
                        y3="-0.205005"
                        z3="0.836081"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.446536"
                        y3="-0.998331"
                        z3="1.92403"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.261884"
                        y3="1.170438"
                        z3="0.93106"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.96208"
                        y3="-0.430029"
                        z3="3.077539"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.779389"
                        y3="1.744303"
                        z3="2.084132"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.131267"
                        y3="0.945244"
                        z3="3.160326"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.150754"
                        y3="-0.441667"
                        z3="-1.746317"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.699058"
                        y3="1.307558"
                        z3="0.333479"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.454474"
                        y3="3.184395"
                        z3="-2.694743"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.276983"
                        y3="3.226123"
                        z3="-0.944127"/>
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                        id="a30"
                        x3="1.849711"
                        y3="3.188565"
                        z3="-1.964456"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.202273"
                        y3="-0.358132"
                        z3="-3.131263"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.629736"
                        y3="1.12181"
                        z3="-3.985019"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.106941"
                        y3="1.019462"
                        z3="-3.105357"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.079956"
                        y3="2.152199"
                        z3="-0.307988"/>
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                        id="a35"
                        x3="8.082236"
                        y3="0.936802"
                        z3="0.602945"/>
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                        id="a36"
                        x3="8.379644"
                        y3="1.65359"
                        z3="-0.966843"/>
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                        id="a37"
                        x3="7.285766"
                        y3="2.448068"
                        z3="0.16479"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.333101"
                        y3="-1.254535"
                        z3="-0.598357"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.024957"
                        y3="-1.205527"
                        z3="-1.770802"/>
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                        id="a40"
                        x3="7.592899"
                        y3="-0.510052"
                        z3="-2.161502"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.130391"
                        y3="-1.5255"
                        z3="2.182409"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.848873"
                        y3="-2.553525"
                        z3="0.942595"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.382953"
                        y3="-0.439865"
                        z3="1.689992"/>
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                        id="a44"
                        x3="-0.600484"
                        y3="-2.665566"
                        z3="-1.551165"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.089085"
                        y3="-1.727255"
                        z3="-0.668287"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.624902"
                        y3="-0.147606"
                        z3="-1.251804"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.313835"
                        y3="-2.072202"
                        z3="1.865462"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.988094"
                        y3="1.801526"
                        z3="0.09411"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.235331"
                        y3="-1.061198"
                        z3="3.913061"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.908356"
                        y3="2.817256"
                        z3="2.13957"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.537086"
                        y3="1.390055"
                        z3="4.059291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" 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 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.73388936</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2037.63079071</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3117.36468007</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5513.59407563</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2396.22939555</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.63924427</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.90535490</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00449206</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000023262870</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000023262870</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000046525739</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.467540148799</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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53.2676 53.5988 53.9606 54.2372 54.5470 54.7045 55.0636 55.3495 55.6913 55.8392 56.1183 56.2968 56.5983 56.9256 57.0270 57.1611 57.3643 57.5929 57.7023 58.0557 58.3984 58.5041 58.6610 58.7843 59.1893 59.2748 59.5538 59.8377 60.0773 60.0969 60.5398 60.7776 61.2560 61.4016 61.4939 61.6173 61.8683 62.2879 62.7117 62.8264 62.9323 63.3866 63.5906 63.9289 64.0899 64.5981 64.7273 64.9154 65.0482 65.3588 65.4025 65.6545 66.3948 66.6743 67.0125 67.1168 67.1790 67.3557 67.5151 67.6389 68.3910 69.0084 69.1994 69.3588 69.4780 69.7913 69.9433 70.1898 70.3662 70.4557 70.8119 70.9163 71.0719 71.2569 71.5077 71.9745 72.2830 72.3845 72.5929 72.6257 72.8876 73.1578 73.2924 73.4865 73.8544 73.8925 73.9599 74.1094 74.4514 74.8707 75.0168 75.2840 75.3489 75.4721 75.5500 75.8300 76.0292 76.1273 76.3341 76.4780 76.6562 76.8533 77.1665 77.3524 77.4855 77.5847 77.6766 77.8805 77.9593 78.1878 78.2595 78.3532 78.4850 78.6088 78.6599 78.8448 78.9599 79.0749 79.3297 79.3439 79.4652 79.5503 79.6062 79.8146 79.9687 79.9792 80.2077 80.3108 80.3749 80.5320 80.9600 81.0541 81.4347 81.4485 81.5533 81.7230 81.8854 81.9598 82.1152 82.1553 82.3789 82.5197 82.6190 82.6525 82.7842 83.0157 83.1976 83.2851 83.4381 83.5916 83.6132 83.8352 84.1164 84.1745 84.3014 84.4047 84.4236 84.4423 84.7504 84.8804 84.9355 84.9571 85.1577 85.1770 85.4765 85.4960 85.5360 85.6405 85.7496 85.9027 85.9299 86.0662 86.1463 86.3740 86.4347 86.5166 86.6111 86.8204 86.9780 87.0656 87.1459 87.3149 87.5087 87.5832 87.6828 87.7336 88.1070 88.3065 88.3571 88.4860 88.6019 88.7898 88.8912 88.9632 89.0239 89.1379 89.3322 89.3993 89.4796 89.5415 89.7527 89.7742 89.9746 90.2545 90.4934 90.5632 90.7117 90.7478 90.9955 91.0600 91.3001 91.4224 91.5913 91.8865 92.0492 92.2504 92.3049 92.3378 92.4268 92.5009 92.6821 92.8683 92.9985 93.0254 93.1104 93.1596 93.3686 93.5326 93.6050 93.7249 93.8097 93.8318 94.0618 94.0911 94.2726 94.4279 94.4371 94.6116 94.8137 94.9302 95.1052 95.2680 95.2929 95.4214 95.4836 95.5311 95.7893 96.0347 96.1272 96.5354 96.5898 96.6921 96.8066 96.9304 97.0421 97.2089 97.3950 97.5769 97.6727 97.7602 97.8894 98.0244 98.1645 98.2967 98.5453 98.5751 98.6416 98.8967 98.9556 99.1675 99.2284 99.2395 99.3653 99.4429 99.5415 99.8038 100.0037 100.2487 100.3987 100.6230 100.8118 100.9429 101.1031 101.1727 101.2624 101.5372 101.6737 101.8383 101.8765 102.1208 102.1418 102.3319 102.4272 102.6144 102.7670 102.9087 102.9915 103.1397 103.2965 103.5661 103.8165 104.0583 104.1045 104.3264 104.5327 104.6208 104.7851 105.0211 105.2407 105.2929 105.4993 105.5459 105.7521 105.8643 106.0241 106.0984 106.3114 106.3921 106.6775 106.8578 106.9849 107.0359 107.1160 107.3172 107.3760 107.5272 107.6177 107.7048 108.0216 108.2197 108.4170 108.4782 108.7153 108.8759 109.1510 109.2107 109.2801 109.3242 109.4177 109.4911 109.5404 109.8088 109.8996 110.2417 110.3436 110.4407 110.6123 110.7037 110.8058 110.8463 110.9476 111.1266 111.3773 111.6788 111.7167 111.9281 112.0517 112.0996 112.3819 112.4143 112.5494 112.6493 112.8610 112.8904 112.9535 113.0804 113.5596 113.6207 113.9639 114.1438 114.3916 114.4753 114.4973 114.7910 114.8504 114.9361 115.0043 115.1797 115.3909 115.4807 115.5573 115.6904 115.7794 115.9553 116.2085 116.2284 116.3501 116.5418 116.6220 116.7438 116.8584 117.1197 117.2286 117.3104 117.4438 117.6046 117.9095 117.9397 118.0365 118.1585 118.2244 118.2633 118.4625 118.5206 118.6341 118.8138 119.1567 119.1905 119.3403 119.6036 119.8571 119.9997 120.1700 120.2890 120.3911 120.5075 120.5798 120.7400 120.9828 121.3274 121.4239 121.8018 122.0321 122.2538 122.3203 122.8283 122.9988 123.0341 123.3700 123.5376 123.6395 123.8659 123.9353 124.0799 124.4650 124.9344 125.1915 125.5720 125.7322 125.8000 125.9489 126.4301 126.5785 126.6863 126.8872 127.2732 127.6157 127.8977 128.0330 128.2774 128.3711 128.7344 128.9495 129.1562 129.3052 129.4517 129.5688 129.6775 129.8887 129.9774 130.0897 130.2745 130.4183 130.6287 130.8866 131.0185 131.1181 131.5293 131.5985 131.9379 132.1178 132.2437 132.4207 132.7772 132.8661 133.1372 133.2581 133.4537 133.4900 133.5787 133.8723 134.1832 134.4708 134.6205 134.8731 135.1522 135.4605 135.5898 136.0713 136.2663 136.4749 136.8762 137.2966 137.5968 138.1925 138.2630 138.5524 138.6405 138.8615 138.9654 139.1402 140.0766 140.2395 140.5603 140.8933 140.9566 141.0327 141.4790 141.6347 141.8728 141.9486 142.1643 142.4651 142.8792 142.9768 143.1544 143.3738 143.9054 144.0465 144.2437 144.5626 144.7327 144.8455 145.0710 145.1647 145.3193 145.5668 145.6802 145.8146 146.0407 146.2494 146.4504 146.5959 146.7080 146.9478 147.2917 147.4061 147.5074 148.0983 148.3306 148.3649 148.6101 148.9150 149.1365 149.3671 149.4782 149.7020 149.7476 149.8770 150.1055 150.5386 150.8169 150.8775 151.0027 151.1051 151.5653 151.7269 152.0423 152.3272 152.4398 152.5067 152.9583 153.0450 153.3446 153.6902 153.7722 154.1431 154.2505 154.7507 155.1342 155.2639 155.4959 156.5533 156.5834 157.2369 157.3105 157.4934 157.5876 157.7337 157.9032 158.0039 158.7886 159.0166 159.2629 159.5225 159.6983 159.9857 160.7432 160.9590 161.2466 161.7667 162.0710 162.4675 162.7551 163.4776 164.7561 164.9301 165.4406 168.0006 168.0424 168.4641 169.1301 169.7248 171.8698 172.6220 173.3056 176.5315 178.7107 179.4482 180.0451 182.4696 184.7765 184.9916 186.3567 187.0400 188.9692 189.0499 189.2362 189.8362 192.9421 194.0301 196.6420 199.5309 201.6594 204.3328 205.1508 207.0363 620.2951 621.4951 622.1360 626.2115 630.6928 632.7878 634.7930 635.2154 636.7849 637.2054 638.6494 639.4034 639.5188 641.9771 642.7326 643.5773 645.0122 647.4708 649.9331 651.6410 652.1500 659.5938 1200.4331 1206.0244 1210.3221</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">-0.263731 -0.412234 -0.254890 0.086666 0.031524 -0.082715 -0.258302 -0.256502 -0.181714 0.365754 -0.051153 -0.203040 -0.238558 0.064791 -0.092394 -0.240573 0.002187 0.161219 -0.054329 0.017085 -0.170491 -0.140958 -0.117744 -0.125004 -0.129029 0.089384 0.071629 0.093940 0.072244 0.090724 0.098358 0.084386 0.085264 0.070442 0.084260 0.082502 0.075376 0.085143 0.084813 0.085445 0.099780 0.114108 0.138241 0.152304 0.099712 0.087435 0.114793 0.108215 0.125715 0.124592 0.125330</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">8.2637 8.4122 8.2549 5.9133 5.9685 6.0827 6.2583 6.2565 6.1817 5.6342 6.0512 6.2030 6.2386 5.9352 6.0924 6.2406 5.9978 5.8388 6.0543 5.9829 6.1705 6.1410 6.1177 6.1250 6.1290 0.9106 0.9284 0.9061 0.9278 0.9093 0.9016 0.9156 0.9147 0.9296 0.9157 0.9175 0.9246 0.9149 0.9152 0.9146 0.9002 0.8859 0.8618 0.8477 0.9003 0.9126 0.8852 0.8918 0.8743 0.8754 0.8747</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">-0.2637 -0.4122 -0.2549 0.0867 0.0315 -0.0827 -0.2583 -0.2565 -0.1817 0.3658 -0.0512 -0.2030 -0.2386 0.0648 -0.0924 -0.2406 0.0022 0.1612 -0.0543 0.0171 -0.1705 -0.1410 -0.1177 -0.1250 -0.1290 0.0894 0.0716 0.0939 0.0722 0.0907 0.0984 0.0844 0.0853 0.0704 0.0843 0.0825 0.0754 0.0851 0.0848 0.0854 0.0998 0.1141 0.1382 0.1523 0.0997 0.0874 0.1148 0.1082 0.1257 0.1246 0.1253</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1381 2.0881 2.3071 3.7417 3.8005 3.8599 3.9180 3.9129 3.9129 4.2158 3.8284 3.9341 3.9444 3.8605 3.6968 4.0148 3.9675 3.7021 3.8548 3.6724 3.9815 3.9777 3.9500 3.9636 3.9553 1.0298 1.0366 1.0026 1.0109 1.0040 1.0236 1.0007 1.0026 1.0219 0.9981 0.9983 1.0122 0.9990 1.0166 0.9989 0.9957 1.0096 1.0081 1.0150 1.0056 1.0088 1.0096 1.0115 1.0000 1.0006 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1381 2.0881 2.3071 3.7417 3.8005 3.8599 3.9180 3.9129 3.9129 4.2158 3.8284 3.9341 3.9444 3.8605 3.6968 4.0148 3.9675 3.7021 3.8548 3.6724 3.9815 3.9777 3.9500 3.9636 3.9553 1.0298 1.0366 1.0026 1.0109 1.0040 1.0236 1.0007 1.0026 1.0219 0.9981 0.9983 1.0122 0.9990 1.0166 0.9989 0.9957 1.0096 1.0081 1.0150 1.0056 1.0088 1.0096 1.0115 1.0000 1.0006 0.9999</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">1.1745 0.8900 1.9147 1.1416 1.0655 0.9180 0.8820 0.9481 0.9522 0.8871 1.0094 0.9984 1.0375 1.0199 0.9950 0.9896 0.9912 0.9863 0.9904 0.9922 1.8768 0.9599 0.9603 0.9711 0.9839 0.9839 0.9995 0.9839 1.0011 0.9871 0.8718 0.9916 1.0321 1.2322 1.6737 1.6727 0.9437 0.9659 0.9393 0.8549 1.0216 1.0083 1.3644 1.3882 1.4612 0.9850 1.4524 0.9770 1.4188 0.9767 1.4351 0.9771 0.9743</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">-0.021742843</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.755632206880</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">28.04797 -28.09760 -0.04963 11.67274 -11.16236 0.51038 -6.63633 7.03806 0.40173</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.65141</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.65576</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
