<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">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 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="0.311273"
                        y3="-1.986213"
                        z3="1.070032"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.393065"
                        y3="-2.15238"
                        z3="-1.052944"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.366726"
                        y3="1.688355"
                        z3="-0.70972"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.139877"
                        y3="0.309498"
                        z3="-0.060432"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.977265"
                        y3="-0.916285"
                        z3="-0.269942"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.725332"
                        y3="-1.007037"
                        z3="0.574398"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.599863"
                        y3="1.387163"
                        z3="0.892477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.375369"
                        y3="0.862565"
                        z3="-1.23813"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.2965"
                        y3="-1.106712"
                        z3="0.358251"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.564918"
                        y3="-1.773611"
                        z3="0.073892"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.374344"
                        y3="-1.670135"
                        z3="-0.19278"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.651251"
                        y3="-1.798397"
                        z3="0.583703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.440502"
                        y3="-2.219556"
                        z3="-1.585685"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.516173"
                        y3="-2.664273"
                        z3="0.768769"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.640575"
                        y3="-1.742278"
                        z3="0.370567"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.430255"
                        y3="-0.409047"
                        z3="0.050577"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.926926"
                        y3="-2.268664"
                        z3="0.3114"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.505068"
                        y3="0.388532"
                        z3="-0.326524"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.989086"
                        y3="-1.466687"
                        z3="-0.069954"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.788814"
                        y3="-0.133384"
                        z3="-0.385766"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.330964"
                        y3="2.458423"
                        z3="-0.27394"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.692521"
                        y3="3.251489"
                        z3="-1.216992"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.957596"
                        y3="2.517854"
                        z3="1.063767"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.682684"
                        y3="4.113599"
                        z3="-0.818539"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.936769"
                        y3="3.374325"
                        z3="1.446135"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.295196"
                        y3="4.174886"
                        z3="0.511385"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.857069"
                        y3="-1.359194"
                        z3="-1.252117"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.86067"
                        y3="-1.054989"
                        z3="1.649419"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.076956"
                        y3="0.992559"
                        z3="1.788581"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.315662"
                        y3="2.04935"
                        z3="0.402165"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.749674"
                        y3="1.992886"
                        z3="1.210329"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.998415"
                        y3="1.581035"
                        z3="-1.773981"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.072015"
                        y3="0.094713"
                        z3="-1.946161"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.481071"
                        y3="1.395251"
                        z3="-0.908664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.390826"
                        y3="-0.756437"
                        z3="1.38196"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.472221"
                        y3="-1.281745"
                        z3="0.079953"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.564866"
                        y3="-1.387634"
                        z3="1.588988"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.952421"
                        y3="-2.845216"
                        z3="0.674521"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.215777"
                        y3="-1.709805"
                        z3="-2.162948"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.712703"
                        y3="-3.277728"
                        z3="-1.568547"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.508317"
                        y3="-2.13029"
                        z3="-2.138024"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.356543"
                        y3="-3.409153"
                        z3="-0.014777"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.78838"
                        y3="-3.194983"
                        z3="1.682647"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.437718"
                        y3="0.017587"
                        z3="0.089493"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.099389"
                        y3="-3.308311"
                        z3="0.563436"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.987947"
                        y3="-1.880052"
                        z3="-0.114865"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.613077"
                        y3="0.501254"
                        z3="-0.682301"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.995918"
                        y3="3.191868"
                        z3="-2.253858"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.462249"
                        y3="1.907475"
                        z3="1.801628"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.18987"
                        y3="4.73196"
                        z3="-1.55704"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.648575"
                        y3="3.421655"
                        z3="2.488172"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.497454"
                        y3="4.843329"
                        z3="0.818965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3113,-1.9862,1.07;-.3931,-2.1524,-1.0529;3.3667,1.6884,-.7097;-2.1399,.3095,-.0604;-2.9773,-.9163,-.2699;-1.7253,-1.007,.5744;-2.5999,1.3872,.8925;-1.3754,.8626,-1.2381;-4.2965,-1.1067,.3583;-.5649,-1.7736,.0739;-5.3743,-1.6701,-.1928;-6.6513,-1.7984,.5837;-5.4405,-2.2196,-1.5857;1.5162,-2.6643,.7688;2.6406,-1.7423,.3706;2.4303,-.409,.0506;3.9269,-2.2687,.3114;3.5051,.3885,-.3265;4.9891,-1.4667,-.07;4.7888,-.1334,-.3858;2.331,2.4584,-.2739;1.6925,3.2515,-1.217;1.9576,2.5179,1.0638;.6827,4.1136,-.8185;.9368,3.3743,1.4461;.2952,4.1749,.5114;-2.8571,-1.3592,-1.2521;-1.8607,-1.055,1.6494;-3.077,.9926,1.7886;-3.3157,2.0494,.4022;-1.7497,1.9929,1.2103;-1.9984,1.581,-1.774;-1.072,.0947,-1.9462;-.4811,1.3953,-.9087;-4.3908,-.7564,1.382;-7.4722,-1.2817,.08;-6.5649,-1.3876,1.589;-6.9524,-2.8452,.6745;-6.2158,-1.7098,-2.1629;-5.7127,-3.2777,-1.5685;-4.5083,-2.1303,-2.138;1.3565,-3.4092,-.0148;1.7884,-3.195,1.6826;1.4377,.0176,.0895;4.0994,-3.3083,.5634;5.9879,-1.8801,-.1149;5.6131,.5013,-.6823;1.9959,3.1919,-2.2539;2.4622,1.9075,1.8016;.1899,4.732,-1.557;.6486,3.4217,2.4882;-.4975,4.8433,.819;</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">1560</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">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2297.2705649322 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">5.685e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.518 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">1.093 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.774 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="0.31127289"
                                 y3="-1.98621264"
                                 z3="1.07003224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.39306468"
                                 y3="-2.15237955"
                                 z3="-1.05294401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.36672614"
                                 y3="1.68835475"
                                 z3="-0.70971968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.13987692"
                                 y3="0.30949841"
                                 z3="-0.06043189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.9772655"
                                 y3="-0.91628474"
                                 z3="-0.26994223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.72533152"
                                 y3="-1.00703709"
                                 z3="0.57439754">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.59986331"
                                 y3="1.38716273"
                                 z3="0.89247688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.37536873"
                                 y3="0.86256451"
                                 z3="-1.23812988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.29650032"
                                 y3="-1.10671195"
                                 z3="0.35825081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.56491826"
                                 y3="-1.77361082"
                                 z3="0.07389159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.37434383"
                                 y3="-1.67013511"
                                 z3="-0.19277965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.65125137"
                                 y3="-1.79839701"
                                 z3="0.58370271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.44050248"
                                 y3="-2.2195559"
                                 z3="-1.58568502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.51617345"
                                 y3="-2.66427316"
                                 z3="0.76876881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.64057509"
                                 y3="-1.74227821"
                                 z3="0.37056656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.43025482"
                                 y3="-0.4090473"
                                 z3="0.0505767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.92692561"
                                 y3="-2.26866423"
                                 z3="0.31139983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.50506786"
                                 y3="0.38853218"
                                 z3="-0.3265237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.98908613"
                                 y3="-1.46668696"
                                 z3="-0.06995398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.78881358"
                                 y3="-0.13338374"
                                 z3="-0.3857655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.33096446"
                                 y3="2.45842305"
                                 z3="-0.27393969">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.69252104"
                                 y3="3.25148947"
                                 z3="-1.21699196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.95759631"
                                 y3="2.51785394"
                                 z3="1.06376731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.68268365"
                                 y3="4.11359892"
                                 z3="-0.8185393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.93676908"
                                 y3="3.37432535"
                                 z3="1.44613477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.29519596"
                                 y3="4.17488631"
                                 z3="0.51138465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.85706935"
                                 y3="-1.3591944"
                                 z3="-1.25211657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.8606702"
                                 y3="-1.05498948"
                                 z3="1.64941941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.07695644"
                                 y3="0.99255876"
                                 z3="1.7885813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.31566201"
                                 y3="2.04935035"
                                 z3="0.40216522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.74967389"
                                 y3="1.99288624"
                                 z3="1.2103289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.99841543"
                                 y3="1.58103505"
                                 z3="-1.77398061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.07201538"
                                 y3="0.09471269"
                                 z3="-1.94616088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.48107085"
                                 y3="1.39525145"
                                 z3="-0.90866429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.39082624"
                                 y3="-0.75643731"
                                 z3="1.38196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.47222133"
                                 y3="-1.28174466"
                                 z3="0.07995274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.56486642"
                                 y3="-1.38763438"
                                 z3="1.58898838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.95242079"
                                 y3="-2.84521615"
                                 z3="0.67452144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.21577654"
                                 y3="-1.70980539"
                                 z3="-2.16294807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.7127026"
                                 y3="-3.27772833"
                                 z3="-1.56854742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.50831726"
                                 y3="-2.13028979"
                                 z3="-2.13802448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.3565426"
                                 y3="-3.40915348"
                                 z3="-0.0147767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.78837973"
                                 y3="-3.19498335"
                                 z3="1.68264672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.43771787"
                                 y3="0.01758692"
                                 z3="0.08949328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.09938851"
                                 y3="-3.30831068"
                                 z3="0.56343633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.98794722"
                                 y3="-1.88005177"
                                 z3="-0.11486506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.61307685"
                                 y3="0.5012543"
                                 z3="-0.68230128">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.99591836"
                                 y3="3.19186808"
                                 z3="-2.25385799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.46224886"
                                 y3="1.90747498"
                                 z3="1.80162831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.18987013"
                                 y3="4.73195981"
                                 z3="-1.55703989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.6485751"
                                 y3="3.42165484"
                                 z3="2.48817225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.4974542"
                                 y3="4.84332902"
                                 z3="0.81896541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3113,-1.9862,1.07;-.3931,-2.1524,-1.0529;3.3667,1.6884,-.7097;-2.1399,.3095,-.0604;-2.9773,-.9163,-.2699;-1.7253,-1.007,.5744;-2.5999,1.3872,.8925;-1.3754,.8626,-1.2381;-4.2965,-1.1067,.3583;-.5649,-1.7736,.0739;-5.3743,-1.6701,-.1928;-6.6513,-1.7984,.5837;-5.4405,-2.2196,-1.5857;1.5162,-2.6643,.7688;2.6406,-1.7423,.3706;2.4303,-.409,.0506;3.9269,-2.2687,.3114;3.5051,.3885,-.3265;4.9891,-1.4667,-.07;4.7888,-.1334,-.3858;2.331,2.4584,-.2739;1.6925,3.2515,-1.217;1.9576,2.5179,1.0638;.6827,4.1136,-.8185;.9368,3.3743,1.4461;.2952,4.1749,.5114;-2.8571,-1.3592,-1.2521;-1.8607,-1.055,1.6494;-3.077,.9926,1.7886;-3.3157,2.0494,.4022;-1.7497,1.9929,1.2103;-1.9984,1.581,-1.774;-1.072,.0947,-1.9462;-.4811,1.3953,-.9087;-4.3908,-.7564,1.382;-7.4722,-1.2817,.08;-6.5649,-1.3876,1.589;-6.9524,-2.8452,.6745;-6.2158,-1.7098,-2.1629;-5.7127,-3.2777,-1.5685;-4.5083,-2.1303,-2.138;1.3565,-3.4092,-.0148;1.7884,-3.195,1.6826;1.4377,.0176,.0895;4.0994,-3.3083,.5634;5.9879,-1.8801,-.1149;5.6131,.5013,-.6823;1.9959,3.1919,-2.2539;2.4622,1.9075,1.8016;.1899,4.732,-1.557;.6486,3.4217,2.4882;-.4975,4.8433,.819;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.311273"
                        y3="-1.986213"
                        z3="1.070032"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.393065"
                        y3="-2.15238"
                        z3="-1.052944"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.366726"
                        y3="1.688355"
                        z3="-0.70972"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.139877"
                        y3="0.309498"
                        z3="-0.060432"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.977265"
                        y3="-0.916285"
                        z3="-0.269942"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.725332"
                        y3="-1.007037"
                        z3="0.574398"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.599863"
                        y3="1.387163"
                        z3="0.892477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.375369"
                        y3="0.862565"
                        z3="-1.23813"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.2965"
                        y3="-1.106712"
                        z3="0.358251"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.564918"
                        y3="-1.773611"
                        z3="0.073892"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.374344"
                        y3="-1.670135"
                        z3="-0.19278"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.651251"
                        y3="-1.798397"
                        z3="0.583703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.440502"
                        y3="-2.219556"
                        z3="-1.585685"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.516173"
                        y3="-2.664273"
                        z3="0.768769"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.640575"
                        y3="-1.742278"
                        z3="0.370567"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.430255"
                        y3="-0.409047"
                        z3="0.050577"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.926926"
                        y3="-2.268664"
                        z3="0.3114"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.505068"
                        y3="0.388532"
                        z3="-0.326524"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.989086"
                        y3="-1.466687"
                        z3="-0.069954"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.788814"
                        y3="-0.133384"
                        z3="-0.385766"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.330964"
                        y3="2.458423"
                        z3="-0.27394"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.692521"
                        y3="3.251489"
                        z3="-1.216992"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.957596"
                        y3="2.517854"
                        z3="1.063767"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.682684"
                        y3="4.113599"
                        z3="-0.818539"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.936769"
                        y3="3.374325"
                        z3="1.446135"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.295196"
                        y3="4.174886"
                        z3="0.511385"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.857069"
                        y3="-1.359194"
                        z3="-1.252117"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.86067"
                        y3="-1.054989"
                        z3="1.649419"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.076956"
                        y3="0.992559"
                        z3="1.788581"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.315662"
                        y3="2.04935"
                        z3="0.402165"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.749674"
                        y3="1.992886"
                        z3="1.210329"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.998415"
                        y3="1.581035"
                        z3="-1.773981"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.072015"
                        y3="0.094713"
                        z3="-1.946161"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.481071"
                        y3="1.395251"
                        z3="-0.908664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.390826"
                        y3="-0.756437"
                        z3="1.38196"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.472221"
                        y3="-1.281745"
                        z3="0.079953"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.564866"
                        y3="-1.387634"
                        z3="1.588988"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.952421"
                        y3="-2.845216"
                        z3="0.674521"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.215777"
                        y3="-1.709805"
                        z3="-2.162948"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.712703"
                        y3="-3.277728"
                        z3="-1.568547"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.508317"
                        y3="-2.13029"
                        z3="-2.138024"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.356543"
                        y3="-3.409153"
                        z3="-0.014777"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.78838"
                        y3="-3.194983"
                        z3="1.682647"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.437718"
                        y3="0.017587"
                        z3="0.089493"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.099389"
                        y3="-3.308311"
                        z3="0.563436"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.987947"
                        y3="-1.880052"
                        z3="-0.114865"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.613077"
                        y3="0.501254"
                        z3="-0.682301"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.995918"
                        y3="3.191868"
                        z3="-2.253858"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.462249"
                        y3="1.907475"
                        z3="1.801628"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.18987"
                        y3="4.73196"
                        z3="-1.55704"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.648575"
                        y3="3.421655"
                        z3="2.488172"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.497454"
                        y3="4.843329"
                        z3="0.818965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3113,-1.9862,1.07;-.3931,-2.1524,-1.0529;3.3667,1.6884,-.7097;-2.1399,.3095,-.0604;-2.9773,-.9163,-.2699;-1.7253,-1.007,.5744;-2.5999,1.3872,.8925;-1.3754,.8626,-1.2381;-4.2965,-1.1067,.3583;-.5649,-1.7736,.0739;-5.3743,-1.6701,-.1928;-6.6513,-1.7984,.5837;-5.4405,-2.2196,-1.5857;1.5162,-2.6643,.7688;2.6406,-1.7423,.3706;2.4303,-.409,.0506;3.9269,-2.2687,.3114;3.5051,.3885,-.3265;4.9891,-1.4667,-.07;4.7888,-.1334,-.3858;2.331,2.4584,-.2739;1.6925,3.2515,-1.217;1.9576,2.5179,1.0638;.6827,4.1136,-.8185;.9368,3.3743,1.4461;.2952,4.1749,.5114;-2.8571,-1.3592,-1.2521;-1.8607,-1.055,1.6494;-3.077,.9926,1.7886;-3.3157,2.0494,.4022;-1.7497,1.9929,1.2103;-1.9984,1.581,-1.774;-1.072,.0947,-1.9462;-.4811,1.3953,-.9087;-4.3908,-.7564,1.382;-7.4722,-1.2817,.08;-6.5649,-1.3876,1.589;-6.9524,-2.8452,.6745;-6.2158,-1.7098,-2.1629;-5.7127,-3.2777,-1.5685;-4.5083,-2.1303,-2.138;1.3565,-3.4092,-.0148;1.7884,-3.195,1.6826;1.4377,.0176,.0895;4.0994,-3.3083,.5634;5.9879,-1.8801,-.1149;5.6131,.5013,-.6823;1.9959,3.1919,-2.2539;2.4622,1.9075,1.8016;.1899,4.732,-1.557;.6486,3.4217,2.4882;-.4975,4.8433,.819;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1117.84744843</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2297.27056493</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3415.11801337</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6083.10602803</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2667.98801467</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.69232845</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.84488002</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00449530</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.999921317502</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.999921317502</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">187.999842635003</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.236746534415</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1170">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1170">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1170"
                            units="nonsi:electronvolt">-524.5820 -524.5434 -522.8074 -283.1177 -281.5902 -281.5623 -281.3439 -280.3553 -280.2143 -280.0084 -280.0025 -279.9695 -279.9123 -279.9020 -279.8791 -279.8390 -279.8148 -279.7893 -279.7433 -279.6577 -279.6499 -279.4027 -279.3767 -279.3584 -279.3580 -279.1661 -33.4720 -32.9521 -30.9521 -27.4033 -27.0192 -26.6535 -25.2611 -24.7089 -24.0346 -23.8059 -23.3900 -23.2008 -22.7616 -22.0614 -21.9515 -21.7755 -20.6980 -20.3286 -19.9018 -19.2992 -18.9295 -18.3034 -18.0341 -17.8313 -17.5082 -16.8973 -16.3578 -16.2946 -16.1240 -15.9314 -15.6922 -15.6154 -15.3717 -15.3081 -15.0137 -14.7375 -14.6298 -14.5685 -14.4393 -14.4042 -14.1530 -13.8353 -13.8076 -13.5583 -13.4828 -13.2296 -13.0738 -12.9912 -12.8950 -12.7758 -12.6966 -12.6419 -12.5323 -12.4949 -12.2259 -12.1312 -11.9683 -11.6373 -11.4238 -11.1966 -10.9195 -10.2837 -9.9680 -9.6130 -9.3988 -9.1920 -8.4609 -8.3515 1.3424 1.4870 1.8327 2.0899 2.1659 2.8866 3.0649 3.3533 3.6318 3.6899 3.8356 4.0364 4.0725 4.2478 4.4214 4.5905 4.6594 4.7522 4.8579 5.0175 5.0979 5.1710 5.2273 5.3464 5.3672 5.4159 5.6626 5.7244 5.8280 5.9365 6.0517 6.2080 6.2965 6.3977 6.4383 6.4697 6.6133 6.7053 6.7832 6.8170 7.0642 7.1844 7.3394 7.4586 7.5154 7.6221 7.7167 7.8241 7.9003 7.9950 8.0312 8.1991 8.2659 8.4238 8.5441 8.6567 8.7160 8.8594 8.9417 9.0261 9.0851 9.3187 9.4288 9.4705 9.6168 9.7524 9.8681 9.9527 10.0883 10.1969 10.3585 10.6281 10.7114 10.7997 10.9576 11.0229 11.1125 11.2617 11.2962 11.3677 11.4388 11.5201 11.6537 11.6781 11.7689 11.8098 11.8819 12.1075 12.1916 12.3038 12.5039 12.6147 12.7428 12.7915 12.9126 12.9799 13.1015 13.2085 13.2573 13.3807 13.4378 13.5156 13.5679 13.5795 13.7040 13.7975 13.9221 13.9982 14.0852 14.1879 14.1958 14.3094 14.3562 14.5725 14.6420 14.7215 14.8009 14.8771 14.9279 14.9923 15.0525 15.1209 15.1598 15.2979 15.3429 15.4303 15.5166 15.5651 15.6580 15.7293 15.8516 15.9908 16.0397 16.1259 16.2193 16.3177 16.4371 16.4867 16.5866 16.6475 16.7908 16.9824 17.0809 17.1757 17.2880 17.4052 17.5957 17.7589 17.8620 18.1447 18.2596 18.2841 18.4010 18.5825 18.7679 18.9892 19.2545 19.3874 19.5157 19.5910 19.7520 19.9382 19.9576 20.0870 20.1560 20.2409 20.3846 20.5064 20.6102 20.7282 20.8117 20.8640 20.8967 21.2101 21.3649 21.4145 21.6011 21.6921 21.7916 21.8413 22.0084 22.0991 22.3337 22.3870 22.5604 22.8189 22.9302 23.0610 23.1470 23.3446 23.5984 23.6573 23.8130 23.9308 23.9751 24.1756 24.2893 24.3233 24.3365 24.6007 24.8860 25.0333 25.2205 25.2748 25.4282 25.5687 25.7449 25.9068 26.1087 26.2232 26.4414 26.4977 26.6209 26.7176 26.8367 26.9666 27.2054 27.3334 27.4744 27.5743 27.8107 27.8839 28.1324 28.2755 28.3916 28.4635 28.6303 28.7197 28.8415 28.9540 29.0934 29.2351 29.3133 29.4105 29.4558 29.5666 29.5805 29.8172 29.8952 30.0354 30.1007 30.3063 30.4258 30.5026 30.6969 30.8136 30.9579 31.1229 31.2181 31.2754 31.4621 31.5776 31.6797 31.8409 32.0557 32.1200 32.1679 32.3655 32.4216 32.4956 32.6617 32.8230 32.9425 33.1278 33.1724 33.2508 33.4156 33.5285 33.6521 33.7577 33.9544 34.1445 34.3559 34.5610 34.6147 34.7725 34.9393 35.0637 35.3457 35.4044 35.5256 35.7211 35.7518 35.9779 36.0125 36.0951 36.3262 36.4429 36.6031 36.6622 36.8807 36.9254 37.0911 37.2452 37.3656 37.4955 37.5952 37.7443 37.8240 37.8959 37.9630 38.1176 38.1941 38.4118 38.4632 38.5553 38.6215 38.7837 38.9339 39.1050 39.2454 39.3821 39.4626 39.5958 39.6593 39.9055 39.9737 40.1712 40.2109 40.4440 40.5931 40.6721 40.7462 40.8037 40.9993 41.1646 41.2205 41.3015 41.3546 41.5454 41.7305 41.8644 42.0192 42.1169 42.2371 42.2979 42.3803 42.5281 42.6975 42.7935 42.8683 42.9836 43.0694 43.2058 43.3667 43.5284 43.6622 43.8526 43.9929 44.2236 44.2642 44.3952 44.4707 44.6832 44.7716 44.9472 44.9999 45.1497 45.5849 45.6744 45.7771 45.8980 46.1022 46.1952 46.2335 46.3343 46.5115 46.5616 46.7334 46.7601 46.8473 46.9432 46.9865 47.1408 47.3864 47.6730 47.7776 47.8539 48.2053 48.3790 48.4991 48.7022 48.9422 49.0151 49.0868 49.2557 49.3334 49.6969 49.8867 50.0193 50.2593 50.4499 50.6387 50.7468 51.0443 51.2980 51.5941 51.6702 51.8013 52.0175 52.1759 52.5019 52.8265 52.8995 53.0272 53.1654 53.3647 53.7295 53.9507 54.1292 54.3293 54.4959 54.8016 55.2687 55.4424 55.7834 55.8871 56.0711 56.3124 56.3587 56.8033 56.8934 57.0771 57.3626 57.4808 57.5929 57.9255 58.2676 58.4153 58.7345 58.8720 58.9855 59.2401 59.5061 59.6333 60.1331 60.2791 60.3249 60.4540 60.5027 61.0406 61.3188 61.7371 61.9054 62.0206 62.1283 62.4988 63.0839 63.1430 63.4591 63.7619 63.8412 64.0133 64.4366 64.5882 64.6995 64.8667 65.0203 65.4497 65.7969 66.0394 66.1193 66.2404 66.7853 67.0306 67.1082 67.2149 67.5810 67.7673 67.9142 68.0465 68.2396 68.3905 68.8882 69.5315 69.6828 69.8204 70.0954 70.1900 70.5230 70.5745 70.6070 71.0719 71.2916 71.9553 72.1499 72.3706 72.6130 72.7706 72.8760 73.1423 73.4167 73.6808 73.8775 73.9236 74.0359 74.3518 74.4351 74.5344 74.9054 75.0249 75.1706 75.3195 75.5940 75.6498 75.8351 76.0707 76.2668 76.4052 76.6633 76.7709 76.9574 77.0807 77.4958 77.5540 77.6951 77.7650 77.9549 78.0465 78.1692 78.2821 78.6426 78.7246 78.8179 79.0586 79.0896 79.1746 79.2239 79.2808 79.3934 79.6206 79.6551 79.7499 79.9314 80.0981 80.1627 80.3502 80.5439 80.7212 80.8121 80.9648 81.1368 81.2491 81.2997 81.5243 81.6944 81.7960 81.8974 82.0864 82.2321 82.3890 82.4697 82.5824 82.6729 82.7491 82.9700 83.0913 83.1304 83.1406 83.3009 83.3901 83.5447 83.6203 83.8385 83.8791 84.2208 84.2412 84.4223 84.5130 84.7618 84.8063 84.9375 84.9892 85.1192 85.1686 85.2220 85.4569 85.6038 85.6333 85.7501 85.8066 85.9826 86.1707 86.1966 86.2413 86.4533 86.5738 86.6634 86.7811 86.8979 86.9684 87.2130 87.2186 87.3104 87.4265 87.4579 87.8679 88.0545 88.0637 88.1804 88.3355 88.4770 88.5998 88.6990 88.9669 89.0995 89.1871 89.2324 89.3411 89.5262 89.5585 89.6837 89.8644 89.9180 89.9631 90.1989 90.2808 90.3719 90.6355 90.8103 90.9440 91.1440 91.2310 91.4344 91.5230 91.6607 91.8151 92.0241 92.1764 92.3181 92.3608 92.5343 92.7320 92.8276 92.8834 92.9788 93.0850 93.2018 93.2189 93.2954 93.4444 93.5493 93.7056 93.7846 93.9092 94.0514 94.1752 94.2843 94.4662 94.5233 94.7523 94.8241 94.8934 94.9409 95.0616 95.2153 95.3639 95.5250 95.7580 95.7695 96.0317 96.1010 96.3240 96.5003 96.5822 96.6456 96.7166 96.9076 96.9444 97.1720 97.2752 97.3513 97.4676 97.5751 97.6839 97.8302 97.9402 98.0595 98.2975 98.3699 98.5194 98.5663 98.6557 98.8994 99.0459 99.1958 99.3417 99.3901 99.4076 99.6308 99.8852 99.9977 100.1657 100.2619 100.3748 100.4659 100.6323 100.8045 100.9358 101.2212 101.3751 101.5227 101.8076 101.9563 102.1177 102.3079 102.3250 102.4565 102.5535 102.7012 102.8549 103.0193 103.1629 103.4094 103.7225 104.0249 104.1028 104.3195 104.5447 104.6668 104.7092 104.8884 105.0049 105.1475 105.2596 105.4498 105.5325 105.6009 105.7002 105.7996 105.9242 105.9598 106.1571 106.2574 106.3817 106.5822 106.6473 106.8377 106.9918 107.1429 107.3239 107.5669 107.5819 107.8984 107.9619 108.2276 108.3773 108.4715 108.5934 108.8193 108.9607 109.1264 109.3122 109.4277 109.4695 109.5227 109.6271 109.8611 109.8891 109.9969 110.2343 110.3982 110.5890 110.7425 110.8265 110.9502 111.0198 111.2011 111.2832 111.5029 111.6693 111.9574 112.2935 112.3712 112.3794 112.5205 112.7073 112.7970 112.9220 113.0937 113.1985 113.3149 113.5621 113.9664 114.1159 114.3114 114.3389 114.5816 114.6872 114.7269 114.9528 114.9785 115.1341 115.3075 115.4935 115.5673 115.6913 115.8187 116.0097 116.0760 116.3362 116.4299 116.5322 116.6663 116.6986 116.8019 116.9380 117.2008 117.2289 117.4002 117.5423 117.6362 117.7668 117.8569 118.0621 118.0810 118.2179 118.3371 118.5735 118.6006 118.7479 118.8105 118.9553 119.1688 119.3414 119.3527 119.4448 119.6788 119.8521 119.9826 120.1858 120.2753 120.4086 120.5679 120.8080 120.8884 120.9067 121.1638 121.2692 121.4867 121.7775 122.0758 122.1809 122.4194 122.5707 122.7092 122.9083 122.9954 123.1956 123.4885 123.7088 123.9902 124.2579 124.3822 124.7289 125.2835 125.4493 125.8014 125.9058 125.9842 126.3933 126.5059 126.6392 126.7521 127.0406 127.4375 127.7230 128.0251 128.1000 128.2787 128.7094 129.0183 129.0712 129.1433 129.2154 129.7079 129.9212 130.0164 130.1265 130.3638 130.4047 130.6101 130.6450 130.7348 130.8355 130.9372 131.1305 131.3548 131.5283 131.7125 131.7429 131.9689 132.1044 132.1457 132.4949 132.7377 133.1759 133.3307 133.5373 133.6556 133.8878 134.0880 134.2578 134.4812 134.7732 134.9682 135.1361 135.2762 135.6149 135.8621 136.0381 136.0481 137.0868 137.2929 137.7947 137.9364 138.1206 138.2418 138.3586 138.5882 138.7672 138.9554 139.3335 139.4437 139.9815 140.5640 140.5959 140.7644 141.0073 141.3455 141.6069 141.7164 141.8609 142.0033 142.8266 143.1849 143.4940 143.8660 144.1899 144.3178 144.4661 144.5667 144.7757 145.1094 145.1661 145.3292 145.3842 145.5405 145.8301 146.0534 146.2368 146.4144 146.4888 146.6757 146.7629 146.8642 147.0050 147.5620 147.7628 148.1165 148.2537 148.3870 148.5448 148.6214 148.7979 148.9089 149.0650 149.4124 149.4920 149.5732 149.9810 150.1795 150.5397 150.6926 150.8760 150.9329 151.1441 151.5324 151.6381 151.7461 152.4446 152.8976 153.0559 153.5472 153.7051 153.7820 153.9583 154.2367 154.8267 154.8680 155.3379 155.4156 156.1386 156.2140 156.5354 156.5445 156.6431 157.3164 157.3417 157.6369 157.7567 157.8965 157.9605 158.7943 159.1182 159.6147 159.8978 160.3106 160.4921 160.8587 161.2045 161.5363 162.1580 162.2924 163.2152 163.8057 164.5793 164.9200 165.5081 167.7101 168.1023 169.0041 169.5005 172.0463 172.9306 172.9655 174.0952 174.6725 176.8651 177.9732 178.7581 180.0430 181.5155 182.4469 185.7034 186.6937 186.8233 187.6644 189.6712 189.7146 192.3672 193.0646 194.4787 195.6734 196.3769 199.2796 202.5842 204.9819 207.1748 207.6382 619.3060 621.5331 622.9553 627.2468 630.9371 631.5823 632.6180 634.4025 634.6593 635.6075 635.9509 637.1517 637.5577 638.7349 640.8706 642.8347 643.6920 645.0347 648.4644 650.5582 652.1396 657.5701 658.5121 1201.2403 1211.8656 1215.4967</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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">-0.270977 -0.366723 -0.294847 0.117269 0.038695 -0.072612 -0.262266 -0.217059 -0.190725 0.289904 -0.052771 -0.203061 -0.237018 0.046579 0.033983 -0.173418 -0.213133 0.308004 -0.073114 -0.234690 0.254684 -0.180077 -0.170107 -0.096926 -0.126123 -0.155633 0.088340 0.069724 0.074848 0.094200 0.085260 0.090593 0.109254 0.015031 0.069352 0.082905 0.075319 0.084248 0.084755 0.085381 0.084920 0.113983 0.111219 0.088844 0.106958 0.122499 0.122919 0.122694 0.134443 0.124317 0.131853 0.128300</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">8.2710 8.3667 8.2948 5.8827 5.9613 6.0726 6.2623 6.2171 6.1907 5.7101 6.0528 6.2031 6.2370 5.9534 5.9660 6.1734 6.2131 5.6920 6.0731 6.2347 5.7453 6.1801 6.1701 6.0969 6.1261 6.1556 0.9117 0.9303 0.9252 0.9058 0.9147 0.9094 0.8907 0.9850 0.9306 0.9171 0.9247 0.9158 0.9152 0.9146 0.9151 0.8860 0.8888 0.9112 0.8930 0.8775 0.8771 0.8773 0.8656 0.8757 0.8681 0.8717</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">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 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="52">-0.2710 -0.3667 -0.2948 0.1173 0.0387 -0.0726 -0.2623 -0.2171 -0.1907 0.2899 -0.0528 -0.2031 -0.2370 0.0466 0.0340 -0.1734 -0.2131 0.3080 -0.0731 -0.2347 0.2547 -0.1801 -0.1701 -0.0969 -0.1261 -0.1556 0.0883 0.0697 0.0748 0.0942 0.0853 0.0906 0.1093 0.0150 0.0694 0.0829 0.0753 0.0842 0.0848 0.0854 0.0849 0.1140 0.1112 0.0888 0.1070 0.1225 0.1229 0.1227 0.1344 0.1243 0.1319 0.1283</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1242 2.1308 2.1262 3.6871 3.8068 3.8433 3.9127 3.8913 3.9196 4.2880 3.8315 3.9342 3.9447 3.8815 3.7446 3.9587 4.0178 3.7504 3.9458 4.0392 3.7913 3.9693 3.9210 3.8901 3.8820 3.8985 1.0359 1.0381 1.0137 1.0035 1.0147 1.0051 1.0233 1.0289 1.0228 0.9981 1.0123 0.9982 0.9990 0.9991 1.0167 1.0090 0.9884 1.0102 1.0095 0.9997 1.0159 1.0155 1.0019 1.0000 0.9989 1.0002</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1242 2.1308 2.1262 3.6871 3.8068 3.8433 3.9127 3.8913 3.9196 4.2880 3.8315 3.9342 3.9447 3.8815 3.7446 3.9587 4.0178 3.7504 3.9458 4.0392 3.7913 3.9693 3.9210 3.8901 3.8820 3.8985 1.0359 1.0381 1.0137 1.0035 1.0147 1.0051 1.0233 1.0289 1.0228 0.9981 1.0123 0.9982 0.9990 0.9991 1.0167 1.0090 0.9884 1.0102 1.0095 0.9997 1.0159 1.0155 1.0019 1.0000 0.9989 1.0002</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">-0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -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="54">1.1180 0.9397 1.9938 1.0001 0.9552 0.9043 0.8543 0.9522 0.9321 0.9285 1.0057 1.0000 1.0451 1.0140 0.9919 0.9947 0.9885 0.9943 0.9970 0.9918 1.8803 0.9603 0.9615 0.9714 0.9837 0.9990 0.9839 0.9866 0.9841 1.0008 0.9158 1.0214 0.9697 1.4114 1.3966 1.3397 0.9615 1.4582 0.9776 1.4093 1.4438 0.9779 0.9691 1.3993 1.3658 1.4141 0.9867 1.4152 0.9756 1.4057 0.9858 1.3955 0.9846 0.9911</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027097753</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.874546187741</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-31.16696 30.77408 -0.39289 -1.12904 1.34786 0.21882 0.15508 0.48482 0.63990</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.78212</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.98799</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
