<?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">5.0.4</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="60">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O 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 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 H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="60">1 1 1 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 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 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.776313"
                        y3="1.910971"
                        z3="0.406808"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.97444"
                        y3="0.944928"
                        z3="-2.321343"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.349995"
                        y3="2.335587"
                        z3="1.850249"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.58136"
                        y3="-1.332142"
                        z3="0.721903"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.544017"
                        y3="-0.905629"
                        z3="-1.667085"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.142046"
                        y3="-2.976816"
                        z3="-0.678785"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.161999"
                        y3="0.350647"
                        z3="0.871507"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.808076"
                        y3="0.618933"
                        z3="0.273544"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.189203"
                        y3="-0.875275"
                        z3="1.78961"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.29772"
                        y3="-0.07899"
                        z3="-0.777158"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.960373"
                        y3="0.205795"
                        z3="-1.243414"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.264762"
                        y3="-0.786089"
                        z3="2.996762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.23155"
                        y3="1.20591"
                        z3="-0.612024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.010718"
                        y3="1.652434"
                        z3="0.906715"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05458"
                        y3="-1.1668"
                        z3="-1.465004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.314087"
                        y3="-0.497131"
                        z3="-2.271556"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.074202"
                        y3="1.52698"
                        z3="-0.953151"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.694471"
                        y3="0.785179"
                        z3="-1.946021"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.013221"
                        y3="-0.223554"
                        z3="-2.615459"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.366339"
                        y3="-2.014835"
                        z3="3.887412"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.833124"
                        y3="1.762254"
                        z3="-1.550287"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.011552"
                        y3="1.377248"
                        z3="-0.098473"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.919478"
                        y3="0.080076"
                        z3="0.421765"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.328897"
                        y3="2.429396"
                        z3="0.761425"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.142981"
                        y3="-0.110378"
                        z3="1.788661"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.607604"
                        y3="-1.117367"
                        z3="-0.394292"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.561301"
                        y3="2.22342"
                        z3="2.109454"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.463929"
                        y3="0.940271"
                        z3="2.629366"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.398377"
                        y3="-1.910985"
                        z3="-0.150882"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.420966"
                        y3="-1.541353"
                        z3="-1.37775"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.626359"
                        y3="-2.014247"
                        z3="1.056224"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.260481"
                        y3="-1.369648"
                        z3="-2.80975"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.894648"
                        y3="0.213425"
                        z3="0.074446"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.497001"
                        y3="1.22463"
                        z3="1.430554"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.21745"
                        y3="-1.018134"
                        z3="2.135097"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.936499"
                        y3="-1.769241"
                        z3="1.210709"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.503157"
                        y3="0.109431"
                        z3="3.577658"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.228296"
                        y3="-0.669894"
                        z3="2.664994"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.081898"
                        y3="-1.249451"
                        z3="-1.125044"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.569452"
                        y3="-2.130596"
                        z3="-1.296677"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.071532"
                        y3="-1.003802"
                        z3="-2.543412"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.833337"
                        y3="-1.288134"
                        z3="-2.794543"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.573878"
                        y3="2.322107"
                        z3="-0.417148"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.480009"
                        y3="-0.793447"
                        z3="-3.391945"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.695626"
                        y3="-1.944867"
                        z3="4.744569"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.379648"
                        y3="-2.143979"
                        z3="4.272294"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.105969"
                        y3="-2.922467"
                        z3="3.339328"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.501563"
                        y3="2.804567"
                        z3="-1.600487"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.793465"
                        y3="1.716736"
                        z3="-2.066107"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.385331"
                        y3="3.434961"
                        z3="0.360766"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.077103"
                        y3="-1.11242"
                        z3="2.19419"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.806107"
                        y3="3.060126"
                        z3="2.750267"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.635972"
                        y3="0.758609"
                        z3="3.682049"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.183938"
                        y3="-2.423729"
                        z3="-1.967431"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.227402"
                        y3="-2.23715"
                        z3="0.175346"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.180575"
                        y3="-1.340778"
                        z3="1.705301"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.420602"
                        y3="-2.939359"
                        z3="1.595805"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.505571"
                        y3="-2.428511"
                        z3="-2.716844"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.179971"
                        y3="-0.793308"
                        z3="-2.859803"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.685412"
                        y3="-1.20709"
                        z3="-3.721827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C26H28O6">
                  <atomArray count="26 28 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2745999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.7763,1.911,.4068;-1.9744,.9449,-2.3213;3.35,2.3356,1.8502;-.5814,-1.3321,.7219;-4.544,-.9056,-1.6671;-1.142,-2.9768,-.6788;5.162,.3506,.8715;3.8081,.6189,.2735;5.1892,-.8753,1.7896;3.2977,-.079,-.7772;1.9604,.2058,-1.2434;4.2648,-.7861,2.9968;1.2315,1.2059,-.612;3.0107,1.6524,.9067;4.0546,-1.1668,-1.465;1.3141,-.4971,-2.2716;-.0742,1.527,-.9532;-.6945,.7852,-1.946;.0132,-.2236,-2.6155;4.3663,-2.0148,3.8874;-2.8331,1.7623,-1.5503;-3.0116,1.3772,-.0985;-2.9195,.0801,.4218;-3.3289,2.4294,.7614;-3.143,-.1104,1.7887;-2.6076,-1.1174,-.3943;-3.5613,2.2234,2.1095;-3.4639,.9403,2.6294;-1.3984,-1.911,-.1509;-3.421,-1.5414,-1.3778;.6264,-2.0142,1.0562;-5.2605,-1.3696,-2.8098;5.8946,.2134,.0744;5.497,1.2246,1.4306;6.2175,-1.0181,2.1351;4.9365,-1.7692,1.2107;4.5032,.1094,3.5777;3.2283,-.6699,2.665;5.0819,-1.2495,-1.125;3.5695,-2.1306,-1.2967;4.0715,-1.0038,-2.5434;1.8333,-1.2881,-2.7945;-.5739,2.3221,-.4171;-.48,-.7934,-3.3919;3.6956,-1.9449,4.7446;5.3796,-2.144,4.2723;4.106,-2.9225,3.3393;-2.5016,2.8046,-1.6005;-3.7935,1.7167,-2.0661;-3.3853,3.435,.3608;-3.0771,-1.1124,2.1942;-3.8061,3.0601,2.7503;-3.636,.7586,3.682;-3.1839,-2.4237,-1.9674;1.2274,-2.2372,.1753;1.1806,-1.3408,1.7053;.4206,-2.9394,1.5958;-5.5056,-2.4285,-2.7168;-6.18,-.7933,-2.8598;-4.6854,-1.2071,-3.7218;</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">1876</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">232</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1384</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3418.7506977861 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">4.288e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.495 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">0.456 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.960 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="1.77631328"
                                 y3="1.91097066"
                                 z3="0.40680758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.97443967"
                                 y3="0.94492792"
                                 z3="-2.32134289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.34999503"
                                 y3="2.33558651"
                                 z3="1.85024868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.58136037"
                                 y3="-1.33214216"
                                 z3="0.72190319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.54401676"
                                 y3="-0.90562932"
                                 z3="-1.66708541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.14204609"
                                 y3="-2.97681623"
                                 z3="-0.67878463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.1619985"
                                 y3="0.35064698"
                                 z3="0.87150723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.80807574"
                                 y3="0.6189331"
                                 z3="0.27354446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.18920292"
                                 y3="-0.87527474"
                                 z3="1.78961009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.29772025"
                                 y3="-0.07898976"
                                 z3="-0.77715839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.96037277"
                                 y3="0.20579465"
                                 z3="-1.24341446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.26476177"
                                 y3="-0.78608921"
                                 z3="2.99676192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.23154976"
                                 y3="1.20590973"
                                 z3="-0.61202378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.01071831"
                                 y3="1.65243397"
                                 z3="0.90671466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.05457952"
                                 y3="-1.16679957"
                                 z3="-1.46500405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.31408711"
                                 y3="-0.49713074"
                                 z3="-2.27155615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.0742018"
                                 y3="1.52698011"
                                 z3="-0.95315063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.69447142"
                                 y3="0.78517908"
                                 z3="-1.94602053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.01322101"
                                 y3="-0.22355356"
                                 z3="-2.61545919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.36633892"
                                 y3="-2.01483504"
                                 z3="3.88741151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.83312385"
                                 y3="1.76225433"
                                 z3="-1.55028699">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.01155223"
                                 y3="1.37724752"
                                 z3="-0.09847302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.9194775"
                                 y3="0.08007576"
                                 z3="0.42176525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.32889684"
                                 y3="2.42939551"
                                 z3="0.76142465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.14298099"
                                 y3="-0.11037816"
                                 z3="1.78866126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.60760406"
                                 y3="-1.11736737"
                                 z3="-0.39429199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.56130072"
                                 y3="2.22342017"
                                 z3="2.10945418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.46392928"
                                 y3="0.94027051"
                                 z3="2.62936617">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.39837698"
                                 y3="-1.91098533"
                                 z3="-0.15088164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.4209655"
                                 y3="-1.54135286"
                                 z3="-1.3777498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.62635851"
                                 y3="-2.01424749"
                                 z3="1.05622388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.26048067"
                                 y3="-1.36964845"
                                 z3="-2.80975038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.89464793"
                                 y3="0.21342504"
                                 z3="0.07444555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.49700108"
                                 y3="1.22463045"
                                 z3="1.43055404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.21744955"
                                 y3="-1.01813378"
                                 z3="2.13509716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.93649947"
                                 y3="-1.76924099"
                                 z3="1.21070863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.50315651"
                                 y3="0.10943109"
                                 z3="3.57765825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.22829577"
                                 y3="-0.66989389"
                                 z3="2.66499363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.08189804"
                                 y3="-1.24945076"
                                 z3="-1.12504358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.56945191"
                                 y3="-2.13059608"
                                 z3="-1.29667724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.07153203"
                                 y3="-1.00380225"
                                 z3="-2.54341172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.83333697"
                                 y3="-1.28813416"
                                 z3="-2.79454327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.57387758"
                                 y3="2.32210745"
                                 z3="-0.41714751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.48000872"
                                 y3="-0.793447"
                                 z3="-3.39194525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.69562584"
                                 y3="-1.94486692"
                                 z3="4.74456943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.37964786"
                                 y3="-2.14397878"
                                 z3="4.27229377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.10596857"
                                 y3="-2.9224666"
                                 z3="3.33932842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.50156253"
                                 y3="2.80456688"
                                 z3="-1.60048703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.79346548"
                                 y3="1.71673578"
                                 z3="-2.06610686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.38533119"
                                 y3="3.43496069"
                                 z3="0.36076622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.07710299"
                                 y3="-1.11241956"
                                 z3="2.19419006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.80610663"
                                 y3="3.06012573"
                                 z3="2.7502667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.63597154"
                                 y3="0.75860871"
                                 z3="3.6820491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.18393835"
                                 y3="-2.42372893"
                                 z3="-1.96743095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.22740235"
                                 y3="-2.23714976"
                                 z3="0.17534573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.18057481"
                                 y3="-1.34077824"
                                 z3="1.7053007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.42060167"
                                 y3="-2.93935908"
                                 z3="1.59580507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.5055706"
                                 y3="-2.42851127"
                                 z3="-2.71684428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.17997124"
                                 y3="-0.79330758"
                                 z3="-2.85980298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-4.68541195"
                                 y3="-1.2070897"
                                 z3="-3.72182681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C26H28O6">
                           <atomArray count="26 28 6" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2745999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.7763,1.911,.4068;-1.9744,.9449,-2.3213;3.35,2.3356,1.8502;-.5814,-1.3321,.7219;-4.544,-.9056,-1.6671;-1.142,-2.9768,-.6788;5.162,.3506,.8715;3.8081,.6189,.2735;5.1892,-.8753,1.7896;3.2977,-.079,-.7772;1.9604,.2058,-1.2434;4.2648,-.7861,2.9968;1.2315,1.2059,-.612;3.0107,1.6524,.9067;4.0546,-1.1668,-1.465;1.3141,-.4971,-2.2716;-.0742,1.527,-.9532;-.6945,.7852,-1.946;.0132,-.2236,-2.6155;4.3663,-2.0148,3.8874;-2.8331,1.7623,-1.5503;-3.0116,1.3772,-.0985;-2.9195,.0801,.4218;-3.3289,2.4294,.7614;-3.143,-.1104,1.7887;-2.6076,-1.1174,-.3943;-3.5613,2.2234,2.1095;-3.4639,.9403,2.6294;-1.3984,-1.911,-.1509;-3.421,-1.5414,-1.3777;.6264,-2.0142,1.0562;-5.2605,-1.3696,-2.8098;5.8946,.2134,.0744;5.497,1.2246,1.4306;6.2174,-1.0181,2.1351;4.9365,-1.7692,1.2107;4.5032,.1094,3.5777;3.2283,-.6699,2.665;5.0819,-1.2495,-1.125;3.5695,-2.1306,-1.2967;4.0715,-1.0038,-2.5434;1.8333,-1.2881,-2.7945;-.5739,2.3221,-.4171;-.48,-.7934,-3.3919;3.6956,-1.9449,4.7446;5.3796,-2.144,4.2723;4.106,-2.9225,3.3393;-2.5016,2.8046,-1.6005;-3.7935,1.7167,-2.0661;-3.3853,3.435,.3608;-3.0771,-1.1124,2.1942;-3.8061,3.0601,2.7503;-3.636,.7586,3.682;-3.1839,-2.4237,-1.9674;1.2274,-2.2371,.1753;1.1806,-1.3408,1.7053;.4206,-2.9394,1.5958;-5.5056,-2.4285,-2.7168;-6.18,-.7933,-2.8598;-4.6854,-1.2071,-3.7218;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="1.776313"
                        y3="1.910971"
                        z3="0.406808"/>
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                        id="a2"
                        x3="-1.97444"
                        y3="0.944928"
                        z3="-2.321343"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.349995"
                        y3="2.335587"
                        z3="1.850249"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.58136"
                        y3="-1.332142"
                        z3="0.721903"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.544017"
                        y3="-0.905629"
                        z3="-1.667085"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.142046"
                        y3="-2.976816"
                        z3="-0.678785"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.161999"
                        y3="0.350647"
                        z3="0.871507"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.808076"
                        y3="0.618933"
                        z3="0.273544"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.189203"
                        y3="-0.875275"
                        z3="1.78961"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.29772"
                        y3="-0.07899"
                        z3="-0.777158"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.960373"
                        y3="0.205795"
                        z3="-1.243414"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.264762"
                        y3="-0.786089"
                        z3="2.996762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.23155"
                        y3="1.20591"
                        z3="-0.612024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.010718"
                        y3="1.652434"
                        z3="0.906715"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05458"
                        y3="-1.1668"
                        z3="-1.465004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.314087"
                        y3="-0.497131"
                        z3="-2.271556"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.074202"
                        y3="1.52698"
                        z3="-0.953151"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.694471"
                        y3="0.785179"
                        z3="-1.946021"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.013221"
                        y3="-0.223554"
                        z3="-2.615459"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.366339"
                        y3="-2.014835"
                        z3="3.887412"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.833124"
                        y3="1.762254"
                        z3="-1.550287"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.011552"
                        y3="1.377248"
                        z3="-0.098473"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.919478"
                        y3="0.080076"
                        z3="0.421765"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.328897"
                        y3="2.429396"
                        z3="0.761425"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.142981"
                        y3="-0.110378"
                        z3="1.788661"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.607604"
                        y3="-1.117367"
                        z3="-0.394292"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.561301"
                        y3="2.22342"
                        z3="2.109454"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.463929"
                        y3="0.940271"
                        z3="2.629366"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.398377"
                        y3="-1.910985"
                        z3="-0.150882"/>
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                        id="a30"
                        x3="-3.420966"
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                        z3="-1.37775"/>
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                        id="a31"
                        x3="0.626359"
                        y3="-2.014247"
                        z3="1.056224"/>
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                        id="a32"
                        x3="-5.260481"
                        y3="-1.369648"
                        z3="-2.80975"/>
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                        id="a33"
                        x3="5.894648"
                        y3="0.213425"
                        z3="0.074446"/>
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                        id="a34"
                        x3="5.497001"
                        y3="1.22463"
                        z3="1.430554"/>
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                        id="a35"
                        x3="6.21745"
                        y3="-1.018134"
                        z3="2.135097"/>
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                        id="a36"
                        x3="4.936499"
                        y3="-1.769241"
                        z3="1.210709"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.503157"
                        y3="0.109431"
                        z3="3.577658"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.228296"
                        y3="-0.669894"
                        z3="2.664994"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.081898"
                        y3="-1.249451"
                        z3="-1.125044"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.569452"
                        y3="-2.130596"
                        z3="-1.296677"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.071532"
                        y3="-1.003802"
                        z3="-2.543412"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.833337"
                        y3="-1.288134"
                        z3="-2.794543"/>
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                        id="a43"
                        x3="-0.573878"
                        y3="2.322107"
                        z3="-0.417148"/>
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                        id="a44"
                        x3="-0.480009"
                        y3="-0.793447"
                        z3="-3.391945"/>
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                        id="a45"
                        x3="3.695626"
                        y3="-1.944867"
                        z3="4.744569"/>
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                        id="a46"
                        x3="5.379648"
                        y3="-2.143979"
                        z3="4.272294"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.105969"
                        y3="-2.922467"
                        z3="3.339328"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.501563"
                        y3="2.804567"
                        z3="-1.600487"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.793465"
                        y3="1.716736"
                        z3="-2.066107"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.385331"
                        y3="3.434961"
                        z3="0.360766"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.077103"
                        y3="-1.11242"
                        z3="2.19419"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.806107"
                        y3="3.060126"
                        z3="2.750267"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.635972"
                        y3="0.758609"
                        z3="3.682049"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.183938"
                        y3="-2.423729"
                        z3="-1.967431"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.227402"
                        y3="-2.23715"
                        z3="0.175346"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.180575"
                        y3="-1.340778"
                        z3="1.705301"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.420602"
                        y3="-2.939359"
                        z3="1.595805"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.505571"
                        y3="-2.428511"
                        z3="-2.716844"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.179971"
                        y3="-0.793308"
                        z3="-2.859803"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.685412"
                        y3="-1.20709"
                        z3="-3.721827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C26H28O6">
                  <atomArray count="26 28 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2745999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.7763,1.911,.4068;-1.9744,.9449,-2.3213;3.35,2.3356,1.8502;-.5814,-1.3321,.7219;-4.544,-.9056,-1.6671;-1.142,-2.9768,-.6788;5.162,.3506,.8715;3.8081,.6189,.2735;5.1892,-.8753,1.7896;3.2977,-.079,-.7772;1.9604,.2058,-1.2434;4.2648,-.7861,2.9968;1.2315,1.2059,-.612;3.0107,1.6524,.9067;4.0546,-1.1668,-1.465;1.3141,-.4971,-2.2716;-.0742,1.527,-.9532;-.6945,.7852,-1.946;.0132,-.2236,-2.6155;4.3663,-2.0148,3.8874;-2.8331,1.7623,-1.5503;-3.0116,1.3772,-.0985;-2.9195,.0801,.4218;-3.3289,2.4294,.7614;-3.143,-.1104,1.7887;-2.6076,-1.1174,-.3943;-3.5613,2.2234,2.1095;-3.4639,.9403,2.6294;-1.3984,-1.911,-.1509;-3.421,-1.5414,-1.3778;.6264,-2.0142,1.0562;-5.2605,-1.3696,-2.8098;5.8946,.2134,.0744;5.497,1.2246,1.4306;6.2175,-1.0181,2.1351;4.9365,-1.7692,1.2107;4.5032,.1094,3.5777;3.2283,-.6699,2.665;5.0819,-1.2495,-1.125;3.5695,-2.1306,-1.2967;4.0715,-1.0038,-2.5434;1.8333,-1.2881,-2.7945;-.5739,2.3221,-.4171;-.48,-.7934,-3.3919;3.6956,-1.9449,4.7446;5.3796,-2.144,4.2723;4.106,-2.9225,3.3393;-2.5016,2.8046,-1.6005;-3.7935,1.7167,-2.0661;-3.3853,3.435,.3608;-3.0771,-1.1124,2.1942;-3.8061,3.0601,2.7503;-3.636,.7586,3.682;-3.1839,-2.4237,-1.9674;1.2274,-2.2372,.1753;1.1806,-1.3408,1.7053;.4206,-2.9394,1.5958;-5.5056,-2.4285,-2.7168;-6.18,-.7933,-2.8598;-4.6854,-1.2071,-3.7218;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.5200 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3534</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2904.7214</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1629.0501</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1459.12296338</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3418.75069779</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4877.87366117</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8789.30157485</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3911.42791368</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05632901</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2911.95726892</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1452.83430554</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00432854</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">116.000314939484</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">116.000314939484</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">232.000629878968</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-140.277017103427</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1384">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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93.1899 93.3250 93.4989 93.6058 93.7154 93.8263 93.8851 93.9923 94.1132 94.2619 94.2947 94.3740 94.5145 94.6104 94.6718 94.8769 94.9496 95.0296 95.1984 95.2442 95.4064 95.4825 95.6302 95.7080 95.9246 96.0051 96.0911 96.1901 96.2121 96.4108 96.5490 96.5958 96.6843 96.7986 96.8889 96.9926 97.2391 97.4332 97.5995 97.6953 97.7029 97.7673 97.9312 97.9929 98.1898 98.2456 98.2900 98.3502 98.4700 98.5895 98.8748 98.9897 99.0701 99.1817 99.2739 99.4013 99.5711 99.6502 99.7129 99.8490 99.9658 100.0982 100.2614 100.4095 100.5319 100.6171 100.8629 100.9345 101.0087 101.0878 101.1532 101.3692 101.4392 101.6112 101.7409 101.8299 101.9074 102.0822 102.2126 102.3996 102.5115 102.5965 102.6936 102.8467 102.9151 103.0553 103.3404 103.3972 103.5301 103.7205 103.8420 103.9842 104.2179 104.3003 104.4056 104.6843 104.7890 104.8785 105.0275 105.1072 105.2104 105.3547 105.5327 105.6756 105.7702 105.9542 106.0157 106.1366 106.3156 106.5520 106.5811 106.8671 106.9136 106.9554 107.0500 107.3928 107.4863 107.5569 107.6610 107.8508 107.8780 107.9794 108.1930 108.2604 108.4048 108.5311 108.5988 108.6942 108.8297 109.1043 109.1221 109.1804 109.3132 109.4224 109.5396 109.6796 109.8286 109.9440 110.2357 110.5000 110.5769 110.7216 110.8323 110.9217 111.1330 111.2233 111.3149 111.4354 111.6309 111.7821 111.8161 111.9783 112.1355 112.3007 112.3713 112.5609 112.6393 112.7191 113.0371 113.1200 113.2745 113.3125 113.4951 113.5326 113.6129 113.9852 114.1188 114.1452 114.2334 114.3082 114.4766 114.6178 114.7423 114.8132 114.8864 115.0682 115.2107 115.3045 115.5514 115.5948 115.6943 115.8147 115.9369 116.0350 116.2178 116.2897 116.5431 116.6389 116.7517 116.8623 117.0061 117.1748 117.2346 117.3138 117.4435 117.5195 117.7338 117.8339 117.9686 118.0050 118.0504 118.1839 118.2944 118.4742 118.6162 118.7391 118.8878 119.0430 119.1701 119.2249 119.3293 119.3670 119.4106 119.5544 119.8371 119.9885 120.1331 120.2111 120.2409 120.3810 120.5235 120.5671 120.8270 120.9086 120.9627 121.2919 121.4110 121.4640 121.6548 121.6873 122.1142 122.2854 122.4457 122.4578 122.5471 122.8407 123.1166 123.2368 123.5513 123.8812 123.9088 123.9743 124.1919 124.3223 124.5797 124.6184 124.7897 124.9081 125.2126 125.4057 125.6504 125.8504 126.0992 126.1966 126.3089 126.5029 127.0362 127.0486 127.2688 127.3988 127.5742 127.6000 127.8912 127.9595 128.2663 128.4203 128.7443 128.8657 129.0055 129.2922 129.4389 129.6206 129.7852 129.8925 129.9786 130.3474 130.5345 130.6925 130.7765 130.8872 131.1195 131.1910 131.4811 131.5748 131.8295 131.8865 132.0355 132.2136 132.2646 132.5144 132.8538 133.1173 133.2600 133.3064 133.6223 133.8705 134.0014 134.3653 134.6267 134.8471 134.9517 135.2579 135.5485 135.7584 135.9906 136.0869 136.3154 136.4471 136.6204 136.7378 136.9294 137.0359 137.1837 137.5321 137.6723 137.9040 138.2583 138.4312 138.6158 138.8048 139.1382 139.2116 139.3799 139.6640 139.8755 139.9487 140.5189 140.7611 140.8062 140.9731 141.1718 141.4578 141.5433 141.6909 141.8723 142.0395 142.1143 142.2701 142.5073 142.7509 142.9350 143.2077 143.2945 143.4115 143.6285 143.8997 144.0632 144.1398 144.4511 144.6528 144.7557 145.0558 145.3974 145.5782 145.8845 146.0364 146.1140 146.2607 146.6395 146.7179 146.8013 146.8422 147.1266 147.3953 147.5789 147.7270 147.7790 148.0173 148.2664 148.3074 148.5411 149.1130 149.2652 149.3835 149.5853 149.6200 149.7822 150.0755 150.4744 150.5745 150.7922 150.9709 151.0469 151.2083 151.3898 151.7650 151.8917 152.0637 152.4711 152.7160 152.7677 152.8989 153.2516 153.4695 153.5297 153.6055 153.8412 153.9316 154.2404 154.5178 154.7107 154.9180 154.9868 155.4004 155.4370 155.5631 155.7708 156.0247 156.1833 156.5102 156.7350 156.8644 157.4815 157.5615 157.7780 157.8306 158.0524 158.2083 158.4394 158.6317 158.9307 159.1818 159.6452 159.9226 160.3224 160.7443 161.2880 161.4653 161.5060 162.4125 162.7080 163.1054 163.4296 163.9153 164.6861 164.8655 165.4933 165.6653 165.9219 166.7774 167.4226 167.5560 168.7596 169.1591 169.2779 171.0195 171.1114 171.7691 172.6334 172.7058 174.4077 174.7710 176.2302 177.1559 178.1840 178.6515 179.1518 179.7566 180.9654 181.9226 182.2893 182.5769 182.9062 183.3459 185.9265 186.7985 187.2017 187.8124 187.9153 188.4194 188.4834 188.9180 189.0748 190.2023 190.8113 191.2658 191.7029 192.8222 193.9002 194.1220 194.6608 196.1345 196.4080 199.0466 200.1364 201.3651 203.1867 205.0332 205.4397 206.3020 207.4939 208.0077 209.4156 619.8619 622.6221 627.9807 629.5921 633.0811 633.9488 634.4625 634.8448 636.3471 636.9714 637.7561 638.4925 639.6516 640.0588 640.5540 641.4875 642.1577 643.4228 644.9082 645.8445 646.3137 646.8145 648.5118 649.8662 658.7966 660.1954 1200.1935 1201.6242 1208.5149 1210.7446 1214.0322 1215.8503</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="60">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O 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 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 H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="60">-0.239735 -0.330920 -0.491764 -0.281718 -0.297058 -0.524070 -0.127820 -0.060374 -0.135839 0.033218 -0.135601 -0.088210 0.230448 0.431808 -0.288898 -0.096416 -0.224864 0.369375 -0.284315 -0.285636 0.113208 -0.173990 0.072513 -0.127867 -0.228154 -0.131770 -0.177405 -0.154589 0.477018 0.242955 -0.155708 -0.128707 0.102520 0.090753 0.077749 0.072829 0.065674 0.052250 0.101591 0.122604 0.117809 0.154121 0.129380 0.139393 0.091341 0.082436 0.078736 0.124144 0.125160 0.140211 0.143328 0.161127 0.160100 0.108612 0.110371 0.132519 0.143163 0.124249 0.124199 0.124516</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O 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 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 H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="60">8.2397 8.3309 8.4918 8.2817 8.2971 8.5241 6.1278 6.0604 6.1358 5.9668 6.1356 6.0882 5.7696 5.5682 6.2889 6.0964 6.2249 5.6306 6.2843 6.2856 5.8868 6.1740 5.9275 6.1279 6.2282 6.1318 6.1774 6.1546 5.5230 5.7570 6.1557 6.1287 0.8975 0.9092 0.9223 0.9272 0.9343 0.9478 0.8984 0.8774 0.8822 0.8459 0.8706 0.8606 0.9087 0.9176 0.9213 0.8759 0.8748 0.8598 0.8567 0.8389 0.8399 0.8914 0.8896 0.8675 0.8568 0.8758 0.8758 0.8755</array>
                     <array dataType="xsd:double" dictRef="o:za" size="60">8.0000 8.0000 8.0000 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 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 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="60">-0.2397 -0.3309 -0.4918 -0.2817 -0.2971 -0.5241 -0.1278 -0.0604 -0.1358 0.0332 -0.1356 -0.0882 0.2304 0.4318 -0.2889 -0.0964 -0.2249 0.3694 -0.2843 -0.2856 0.1132 -0.1740 0.0725 -0.1279 -0.2282 -0.1318 -0.1774 -0.1546 0.4770 0.2430 -0.1557 -0.1287 0.1025 0.0908 0.0777 0.0728 0.0657 0.0522 0.1016 0.1226 0.1178 0.1541 0.1294 0.1394 0.0913 0.0824 0.0787 0.1241 0.1252 0.1402 0.1433 0.1611 0.1601 0.1086 0.1104 0.1325 0.1432 0.1242 0.1242 0.1245</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">2.1827 2.0674 2.0124 2.1018 2.1249 1.9743 3.8569 3.3887 3.8650 3.6393 3.6282 3.8502 3.9242 4.2457 3.9465 3.8279 3.9378 3.6662 3.9929 3.9530 3.7275 3.6939 3.3545 3.8799 3.9826 3.4535 3.9123 3.8940 4.1095 3.9667 3.8588 3.8508 1.0015 1.0269 1.0121 1.0034 1.0147 1.0063 1.0071 0.9903 0.9969 0.9930 1.0311 1.0131 1.0029 1.0010 1.0009 0.9982 0.9930 1.0010 1.0093 0.9896 0.9905 1.0274 0.9889 0.9938 0.9973 0.9867 0.9937 0.9863</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">2.1827 2.0674 2.0124 2.1018 2.1249 1.9743 3.8569 3.3887 3.8650 3.6393 3.6282 3.8502 3.9242 4.2457 3.9465 3.8279 3.9378 3.6662 3.9929 3.9530 3.7275 3.6939 3.3545 3.8799 3.9826 3.4535 3.9123 3.8940 4.1095 3.9667 3.8588 3.8508 1.0015 1.0269 1.0121 1.0034 1.0147 1.0063 1.0071 0.9903 0.9969 0.9930 1.0311 1.0131 1.0029 1.0010 1.0009 0.9982 0.9930 1.0010 1.0093 0.9896 0.9905 1.0274 0.9889 0.9938 0.9973 0.9867 0.9937 0.9863</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="60">0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -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="62">1.0148 1.1493 1.0793 0.8738 1.9479 1.2040 0.8596 1.1931 0.8767 1.8107 0.8898 0.9289 1.0123 1.0204 1.5532 1.0632 0.9273 1.0025 1.0058 1.0240 0.9711 1.3752 1.2298 0.9391 1.0056 0.9953 1.3970 1.0001 0.9834 0.9872 1.5338 0.9760 1.3304 0.9739 1.2388 1.0256 1.0008 0.9982 0.9955 0.8894 1.0325 0.9683 1.2381 1.4146 1.3547 0.8347 1.4261 0.9956 1.4684 0.9894 1.0740 1.7217 1.3911 0.9821 0.9827 0.9744 0.9775 0.9768 0.9792 0.9793 0.9815 0.9804</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="62">0 12 0 13 1 17 1 20 2 13 3 28 3 30 4 29 4 31 5 28 6 7 6 8 6 32 6 33 7 9 7 13 8 11 8 34 8 35 9 10 9 14 10 12 10 15 11 19 11 36 11 37 12 16 14 38 14 39 14 40 15 18 15 41 16 17 16 42 17 18 18 43 19 44 19 45 19 46 20 21 20 47 20 48 21 22 21 23 22 24 22 25 23 26 23 49 24 27 24 50 25 28 25 29 26 27 26 51 27 52 29 53 30 54 30 55 30 56 31 57 31 58 31 59</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.038134543</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1459.161097924029</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">18.66812 -20.09689 -1.42877 -14.86775 13.59369 -1.27406 8.97328 -11.31990 -2.34662</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.02841</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.69760</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
