<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.040062"
                        y3="-1.043386"
                        z3="0.135638"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.915287"
                        y3="-0.783805"
                        z3="1.322491"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.573672"
                        y3="-3.530402"
                        z3="0.10343"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.06373"
                        y3="0.011097"
                        z3="-1.490468"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.833912"
                        y3="1.237432"
                        z3="-0.65797"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.713898"
                        y3="0.235097"
                        z3="-0.833503"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.097594"
                        y3="0.130975"
                        z3="-2.99562"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.011409"
                        y3="-1.041823"
                        z3="-0.968344"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.707192"
                        y3="2.584434"
                        z3="-1.245708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.270866"
                        y3="-0.566477"
                        z3="0.328816"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.34656"
                        y3="3.690501"
                        z3="-0.858253"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.114689"
                        y3="4.996801"
                        z3="-1.557816"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.332876"
                        y3="3.755554"
                        z3="0.267966"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.496936"
                        y3="-1.862267"
                        z3="1.17493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.86654"
                        y3="-2.276829"
                        z3="0.763575"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.040024"
                        y3="-1.461596"
                        z3="0.681986"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.260839"
                        y3="-3.517517"
                        z3="0.398232"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.04277"
                        y3="-2.274992"
                        z3="0.277396"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.487118"
                        y3="-2.043932"
                        z3="-0.002635"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.927628"
                        y3="-0.686064"
                        z3="0.471716"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.07615"
                        y3="0.370275"
                        z3="-0.417847"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.163909"
                        y3="-0.459567"
                        z3="1.824492"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.45598"
                        y3="1.627763"
                        z3="0.030904"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.542565"
                        y3="0.793681"
                        z3="2.276967"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.690034"
                        y3="1.842611"
                        z3="1.379689"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.297105"
                        y3="1.19168"
                        z3="0.321475"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.916282"
                        y3="0.513637"
                        z3="-1.513657"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.360672"
                        y3="0.831336"
                        z3="-3.385831"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.903525"
                        y3="-0.838237"
                        z3="-3.458037"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.08042"
                        y3="0.468988"
                        z3="-3.328799"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.021566"
                        y3="-0.83095"
                        z3="-1.324877"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.734994"
                        y3="-2.032552"
                        z3="-1.335666"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.043593"
                        y3="-1.08427"
                        z3="0.117325"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.01906"
                        y3="2.675366"
                        z3="-2.081228"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.733824"
                        y3="5.751677"
                        z3="-0.865025"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.046094"
                        y3="5.394647"
                        z3="-1.96894"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.4011"
                        y3="4.904468"
                        z3="-2.375768"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.019474"
                        y3="4.491149"
                        z3="1.012926"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.475931"
                        y3="2.807578"
                        z3="0.781008"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.31028"
                        y3="4.081305"
                        z3="-0.096917"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.469953"
                        y3="-1.301108"
                        z3="2.112399"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.134865"
                        y3="-2.734194"
                        z3="1.340244"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.120566"
                        y3="-0.409073"
                        z3="0.899705"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.733552"
                        y3="-4.454088"
                        z3="0.311624"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.081326"
                        y3="-2.822623"
                        z3="0.485428"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.680854"
                        y3="-2.146352"
                        z3="-1.075121"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.891605"
                        y3="0.209526"
                        z3="-1.4733"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.043991"
                        y3="-1.273306"
                        z3="2.529977"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.568715"
                        y3="2.439369"
                        z3="-0.67586"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.723946"
                        y3="0.952762"
                        z3="3.331858"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.987828"
                        y3="2.821471"
                        z3="1.731574"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0401,-1.0434,.1356;2.9153,-.7838,1.3225;-2.5737,-3.5304,.1034;4.0637,.0111,-1.4905;3.8339,1.2374,-.658;2.7139,.2351,-.8335;4.0976,.131,-2.9956;5.0114,-1.0418,-.9683;3.7072,2.5844,-1.2457;2.2709,-.5665,.3288;4.3466,3.6905,-.8583;4.1147,4.9968,-1.5578;5.3329,3.7556,.268;.4969,-1.8623,1.1749;-.8665,-2.2768,.7636;-2.04,-1.4616,.682;-1.2608,-3.5175,.3982;-3.0428,-2.275,.2774;-4.4871,-2.0439,-.0026;-4.9276,-.6861,.4717;-5.0762,.3703,-.4178;-5.1639,-.4596,1.8245;-5.456,1.6278,.0309;-5.5426,.7937,2.277;-5.69,1.8426,1.3797;4.2971,1.1917,.3215;1.9163,.5136,-1.5137;3.3607,.8313,-3.3858;3.9035,-.8382,-3.458;5.0804,.469,-3.3288;6.0216,-.8309,-1.3249;4.735,-2.0326,-1.3357;5.0436,-1.0843,.1173;3.0191,2.6754,-2.0812;3.7338,5.7517,-.865;5.0461,5.3946,-1.9689;3.4011,4.9045,-2.3758;5.0195,4.4911,1.0129;5.4759,2.8076,.781;6.3103,4.0813,-.0969;.47,-1.3011,2.1124;1.1349,-2.7342,1.3402;-2.1206,-.4091,.8997;-.7336,-4.4541,.3116;-5.0813,-2.8226,.4854;-4.6809,-2.1464,-1.0751;-4.8916,.2095,-1.4733;-5.044,-1.2733,2.53;-5.5687,2.4394,-.6759;-5.7239,.9528,3.3319;-5.9878,2.8215,1.7316;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1511</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2016.6751912557 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.582e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.353 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.290 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.648 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.04006154"
                                 y3="-1.04338573"
                                 z3="0.1356382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.91528743"
                                 y3="-0.78380512"
                                 z3="1.32249062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.57367168"
                                 y3="-3.53040202"
                                 z3="0.1034302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.06372985"
                                 y3="0.01109727"
                                 z3="-1.4904685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.83391194"
                                 y3="1.23743187"
                                 z3="-0.65797032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.71389823"
                                 y3="0.23509742"
                                 z3="-0.83350286">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.09759366"
                                 y3="0.13097453"
                                 z3="-2.99562021">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.01140897"
                                 y3="-1.04182273"
                                 z3="-0.96834371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.70719175"
                                 y3="2.584434"
                                 z3="-1.24570759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.27086647"
                                 y3="-0.56647666"
                                 z3="0.32881625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.3465597"
                                 y3="3.69050128"
                                 z3="-0.85825279">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.11468908"
                                 y3="4.9968007"
                                 z3="-1.55781635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.33287623"
                                 y3="3.75555355"
                                 z3="0.26796576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.49693643"
                                 y3="-1.8622668"
                                 z3="1.17493032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.86654025"
                                 y3="-2.27682919"
                                 z3="0.76357517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.04002386"
                                 y3="-1.46159632"
                                 z3="0.68198625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.26083851"
                                 y3="-3.51751715"
                                 z3="0.39823174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.0427699"
                                 y3="-2.27499245"
                                 z3="0.2773958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.48711769"
                                 y3="-2.04393222"
                                 z3="-0.00263546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.92762837"
                                 y3="-0.68606373"
                                 z3="0.4717162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.07615026"
                                 y3="0.37027532"
                                 z3="-0.41784677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.16390914"
                                 y3="-0.45956745"
                                 z3="1.82449179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.45598009"
                                 y3="1.62776315"
                                 z3="0.03090376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.54256519"
                                 y3="0.79368083"
                                 z3="2.27696667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.69003418"
                                 y3="1.84261133"
                                 z3="1.37968885">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.29710498"
                                 y3="1.19167956"
                                 z3="0.32147511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.91628203"
                                 y3="0.51363663"
                                 z3="-1.5136572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.36067156"
                                 y3="0.83133569"
                                 z3="-3.38583123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.90352483"
                                 y3="-0.83823737"
                                 z3="-3.45803725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.08042042"
                                 y3="0.46898821"
                                 z3="-3.32879893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.02156625"
                                 y3="-0.83094965"
                                 z3="-1.32487708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.73499398"
                                 y3="-2.03255207"
                                 z3="-1.33566572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.04359343"
                                 y3="-1.08426996"
                                 z3="0.11732453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.01906024"
                                 y3="2.67536624"
                                 z3="-2.08122775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.73382415"
                                 y3="5.75167732"
                                 z3="-0.86502518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.04609413"
                                 y3="5.39464683"
                                 z3="-1.96894039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.4010997"
                                 y3="4.90446793"
                                 z3="-2.37576752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.01947426"
                                 y3="4.49114878"
                                 z3="1.01292582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.47593145"
                                 y3="2.80757772"
                                 z3="0.78100751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.31028028"
                                 y3="4.08130509"
                                 z3="-0.09691672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.46995347"
                                 y3="-1.30110776"
                                 z3="2.11239913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.13486456"
                                 y3="-2.73419354"
                                 z3="1.34024354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.12056576"
                                 y3="-0.40907252"
                                 z3="0.89970542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.73355163"
                                 y3="-4.45408757"
                                 z3="0.31162369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.08132626"
                                 y3="-2.82262303"
                                 z3="0.48542792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.68085399"
                                 y3="-2.14635192"
                                 z3="-1.07512113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.89160531"
                                 y3="0.20952588"
                                 z3="-1.47330036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.04399062"
                                 y3="-1.27330585"
                                 z3="2.52997749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.56871472"
                                 y3="2.43936918"
                                 z3="-0.67586006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.72394595"
                                 y3="0.95276238"
                                 z3="3.33185818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.98782784"
                                 y3="2.82147075"
                                 z3="1.73157435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0401,-1.0434,.1356;2.9153,-.7838,1.3225;-2.5737,-3.5304,.1034;4.0637,.0111,-1.4905;3.8339,1.2374,-.658;2.7139,.2351,-.8335;4.0976,.131,-2.9956;5.0114,-1.0418,-.9683;3.7072,2.5844,-1.2457;2.2709,-.5665,.3288;4.3466,3.6905,-.8583;4.1147,4.9968,-1.5578;5.3329,3.7556,.268;.4969,-1.8623,1.1749;-.8665,-2.2768,.7636;-2.04,-1.4616,.682;-1.2608,-3.5175,.3982;-3.0428,-2.275,.2774;-4.4871,-2.0439,-.0026;-4.9276,-.6861,.4717;-5.0762,.3703,-.4178;-5.1639,-.4596,1.8245;-5.456,1.6278,.0309;-5.5426,.7937,2.277;-5.69,1.8426,1.3797;4.2971,1.1917,.3215;1.9163,.5136,-1.5137;3.3607,.8313,-3.3858;3.9035,-.8382,-3.458;5.0804,.469,-3.3288;6.0216,-.8309,-1.3249;4.735,-2.0326,-1.3357;5.0436,-1.0843,.1173;3.0191,2.6754,-2.0812;3.7338,5.7517,-.865;5.0461,5.3946,-1.9689;3.4011,4.9045,-2.3758;5.0195,4.4911,1.0129;5.4759,2.8076,.781;6.3103,4.0813,-.0969;.47,-1.3011,2.1124;1.1349,-2.7342,1.3402;-2.1206,-.4091,.8997;-.7336,-4.4541,.3116;-5.0813,-2.8226,.4854;-4.6809,-2.1464,-1.0751;-4.8916,.2095,-1.4733;-5.044,-1.2733,2.53;-5.5687,2.4394,-.6759;-5.7239,.9528,3.3319;-5.9878,2.8215,1.7316;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.040062"
                        y3="-1.043386"
                        z3="0.135638"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.915287"
                        y3="-0.783805"
                        z3="1.322491"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.573672"
                        y3="-3.530402"
                        z3="0.10343"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.06373"
                        y3="0.011097"
                        z3="-1.490468"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.833912"
                        y3="1.237432"
                        z3="-0.65797"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.713898"
                        y3="0.235097"
                        z3="-0.833503"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.097594"
                        y3="0.130975"
                        z3="-2.99562"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.011409"
                        y3="-1.041823"
                        z3="-0.968344"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.707192"
                        y3="2.584434"
                        z3="-1.245708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.270866"
                        y3="-0.566477"
                        z3="0.328816"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.34656"
                        y3="3.690501"
                        z3="-0.858253"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.114689"
                        y3="4.996801"
                        z3="-1.557816"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.332876"
                        y3="3.755554"
                        z3="0.267966"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.496936"
                        y3="-1.862267"
                        z3="1.17493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.86654"
                        y3="-2.276829"
                        z3="0.763575"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.040024"
                        y3="-1.461596"
                        z3="0.681986"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.260839"
                        y3="-3.517517"
                        z3="0.398232"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.04277"
                        y3="-2.274992"
                        z3="0.277396"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.487118"
                        y3="-2.043932"
                        z3="-0.002635"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.927628"
                        y3="-0.686064"
                        z3="0.471716"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.07615"
                        y3="0.370275"
                        z3="-0.417847"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.163909"
                        y3="-0.459567"
                        z3="1.824492"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.45598"
                        y3="1.627763"
                        z3="0.030904"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.542565"
                        y3="0.793681"
                        z3="2.276967"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.690034"
                        y3="1.842611"
                        z3="1.379689"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.297105"
                        y3="1.19168"
                        z3="0.321475"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.916282"
                        y3="0.513637"
                        z3="-1.513657"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.360672"
                        y3="0.831336"
                        z3="-3.385831"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.903525"
                        y3="-0.838237"
                        z3="-3.458037"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.08042"
                        y3="0.468988"
                        z3="-3.328799"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.021566"
                        y3="-0.83095"
                        z3="-1.324877"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.734994"
                        y3="-2.032552"
                        z3="-1.335666"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.043593"
                        y3="-1.08427"
                        z3="0.117325"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.01906"
                        y3="2.675366"
                        z3="-2.081228"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.733824"
                        y3="5.751677"
                        z3="-0.865025"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.046094"
                        y3="5.394647"
                        z3="-1.96894"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.4011"
                        y3="4.904468"
                        z3="-2.375768"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.019474"
                        y3="4.491149"
                        z3="1.012926"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.475931"
                        y3="2.807578"
                        z3="0.781008"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.31028"
                        y3="4.081305"
                        z3="-0.096917"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.469953"
                        y3="-1.301108"
                        z3="2.112399"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.134865"
                        y3="-2.734194"
                        z3="1.340244"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.120566"
                        y3="-0.409073"
                        z3="0.899705"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.733552"
                        y3="-4.454088"
                        z3="0.311624"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.081326"
                        y3="-2.822623"
                        z3="0.485428"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.680854"
                        y3="-2.146352"
                        z3="-1.075121"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.891605"
                        y3="0.209526"
                        z3="-1.4733"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.043991"
                        y3="-1.273306"
                        z3="2.529977"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.568715"
                        y3="2.439369"
                        z3="-0.67586"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.723946"
                        y3="0.952762"
                        z3="3.331858"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.987828"
                        y3="2.821471"
                        z3="1.731574"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0401,-1.0434,.1356;2.9153,-.7838,1.3225;-2.5737,-3.5304,.1034;4.0637,.0111,-1.4905;3.8339,1.2374,-.658;2.7139,.2351,-.8335;4.0976,.131,-2.9956;5.0114,-1.0418,-.9683;3.7072,2.5844,-1.2457;2.2709,-.5665,.3288;4.3466,3.6905,-.8583;4.1147,4.9968,-1.5578;5.3329,3.7556,.268;.4969,-1.8623,1.1749;-.8665,-2.2768,.7636;-2.04,-1.4616,.682;-1.2608,-3.5175,.3982;-3.0428,-2.275,.2774;-4.4871,-2.0439,-.0026;-4.9276,-.6861,.4717;-5.0762,.3703,-.4178;-5.1639,-.4596,1.8245;-5.456,1.6278,.0309;-5.5426,.7937,2.277;-5.69,1.8426,1.3797;4.2971,1.1917,.3215;1.9163,.5136,-1.5137;3.3607,.8313,-3.3858;3.9035,-.8382,-3.458;5.0804,.469,-3.3288;6.0216,-.8309,-1.3249;4.735,-2.0326,-1.3357;5.0436,-1.0843,.1173;3.0191,2.6754,-2.0812;3.7338,5.7517,-.865;5.0461,5.3946,-1.9689;3.4011,4.9045,-2.3758;5.0195,4.4911,1.0129;5.4759,2.8076,.781;6.3103,4.0813,-.0969;.47,-1.3011,2.1124;1.1349,-2.7342,1.3402;-2.1206,-.4091,.8997;-.7336,-4.4541,.3116;-5.0813,-2.8226,.4854;-4.6809,-2.1464,-1.0751;-4.8916,.2095,-1.4733;-5.044,-1.2733,2.53;-5.5687,2.4394,-.6759;-5.7239,.9528,3.3319;-5.9878,2.8215,1.7316;</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">-1079.73379774</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2016.67519126</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3096.40898900</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5471.50184143</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2375.09285243</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.63948225</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.90568451</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00449166</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000041582903</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000041582903</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000083165806</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.465565978596</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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17.6360 17.7674 17.9586 18.0676 18.2216 18.3369 18.4997 18.6150 18.8800 18.9161 19.0918 19.3133 19.4855 19.5509 19.6089 19.8618 19.9813 20.0857 20.1591 20.2351 20.3525 20.5210 20.6245 20.8317 21.0470 21.1511 21.3302 21.4620 21.5941 21.6385 21.7629 21.8924 22.1656 22.3197 22.3797 22.5463 22.8028 22.8755 23.0727 23.1943 23.4203 23.4290 23.7452 23.8318 23.8634 24.0659 24.1500 24.2063 24.3132 24.4828 24.9470 24.9818 25.0704 25.1477 25.2358 25.4918 25.5689 25.7504 25.9133 26.0602 26.1668 26.2909 26.5565 26.7581 26.9046 26.9761 27.1783 27.3879 27.5307 27.7003 27.8402 27.9076 28.0153 28.2866 28.4198 28.4233 28.6757 28.7653 28.8160 28.9621 29.0338 29.0832 29.1748 29.2239 29.3607 29.4413 29.5703 29.6066 29.7166 29.8379 29.9721 30.1951 30.3001 30.4771 30.5384 30.6715 30.8870 31.1172 31.1802 31.2758 31.3183 31.5173 31.6355 31.7110 31.7714 32.0361 32.2808 32.2926 32.5360 32.6527 32.7448 32.8866 32.9331 33.0433 33.2575 33.3182 33.4384 33.5464 33.8082 33.8540 34.0879 34.2336 34.4137 34.5197 34.7829 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53.3884 53.5880 53.8331 54.3023 54.5807 54.7027 55.0378 55.4806 55.7168 56.0448 56.1823 56.2507 56.6377 56.7505 57.0195 57.2675 57.4443 57.5899 57.8108 58.0827 58.1748 58.4375 58.5459 58.7654 58.8139 59.2108 59.2660 59.5604 59.6808 60.0188 60.4030 60.5377 60.7918 61.2531 61.4520 61.7986 62.0007 62.1542 62.3259 62.6615 62.7843 63.2954 63.5050 63.7692 63.9789 64.4135 64.5748 64.9140 65.0281 65.2658 65.6116 65.7476 66.0654 66.4945 66.9932 67.1827 67.2657 67.2921 67.3577 67.5799 68.0332 68.8678 68.9750 69.2662 69.5777 69.6667 69.9489 70.1089 70.3967 70.4892 70.6821 70.8845 71.0426 71.1986 71.6591 71.7815 72.1616 72.2821 72.3779 72.6094 72.6993 72.8039 73.0235 73.4527 73.5571 74.0242 74.1663 74.4636 74.5918 74.7424 75.0408 75.1382 75.1975 75.3802 75.5152 75.8545 75.9926 76.2116 76.4260 76.4957 76.5166 76.7716 77.1121 77.3536 77.3880 77.4422 77.5548 77.6734 77.8824 77.9795 78.2732 78.3534 78.5298 78.6094 78.9312 78.9650 79.0570 79.1416 79.2636 79.3655 79.4180 79.5458 79.5599 79.7286 79.8350 80.1430 80.1764 80.2277 80.3794 80.5212 80.8127 81.0882 81.1271 81.2133 81.3484 81.4846 81.6688 81.8181 81.9266 82.1457 82.3117 82.3849 82.4361 82.6699 82.7790 82.9728 83.0283 83.1998 83.3188 83.5567 83.6010 83.6880 83.7341 83.9841 84.0736 84.2066 84.3692 84.6292 84.6921 84.7634 84.7945 84.9347 85.0054 85.1412 85.2861 85.3385 85.5420 85.6042 85.7257 85.7855 85.9274 86.0178 86.1009 86.2631 86.2920 86.3781 86.6368 86.8004 86.8661 86.9678 87.2218 87.3743 87.3880 87.4910 87.5943 87.7325 87.9337 88.1923 88.2479 88.3240 88.5112 88.6228 88.7935 88.9181 88.9914 89.1980 89.2672 89.3236 89.4361 89.5171 89.6494 90.0029 90.0395 90.2278 90.2642 90.3957 90.5324 90.6080 90.9229 91.1581 91.2195 91.5050 91.5541 91.8659 91.9156 92.0768 92.2486 92.3952 92.4570 92.5092 92.6327 92.8619 93.0191 93.0704 93.2133 93.3048 93.3606 93.3925 93.5113 93.5322 93.6800 93.7496 93.9987 94.0462 94.1277 94.2549 94.3853 94.6440 94.6890 94.7442 94.9360 94.9719 95.1502 95.3792 95.4524 95.5333 95.7089 95.7818 96.0517 96.1552 96.4120 96.5679 96.7566 96.9216 96.9711 97.1809 97.2430 97.4422 97.5818 97.7388 97.8574 98.0399 98.0846 98.2309 98.2479 98.3413 98.4922 98.7144 98.7997 98.9701 99.0196 99.1841 99.2510 99.4255 99.5899 99.7568 99.8189 100.1587 100.2564 100.3698 100.5466 100.7178 100.9761 101.1020 101.2928 101.3912 101.5368 101.8114 101.9378 102.0310 102.1779 102.2466 102.4242 102.5241 102.6579 102.9044 103.0673 103.1738 103.2800 103.4434 103.5199 103.7500 103.9363 104.3541 104.4859 104.6573 104.8578 104.9709 105.1080 105.3669 105.4353 105.5287 105.7435 105.7535 105.9613 106.0222 106.1923 106.2664 106.5676 106.6103 106.8538 106.9902 107.0293 107.2439 107.3081 107.4137 107.6214 107.6819 107.8097 108.3949 108.4431 108.5040 108.6869 108.7696 109.0217 109.0841 109.1625 109.3123 109.3585 109.5661 109.6584 109.7058 109.9367 110.1808 110.3838 110.4178 110.5472 110.6662 110.7525 111.0171 111.0975 111.2620 111.4311 111.5776 111.7874 111.8334 111.8932 112.1020 112.2819 112.3646 112.5353 112.6765 112.9027 112.9975 113.0966 113.3491 113.4870 113.5757 114.0123 114.1183 114.2130 114.4510 114.5975 114.6503 114.7525 114.8151 114.9903 115.2398 115.4679 115.5071 115.5341 115.6725 115.8551 116.0029 116.0574 116.1984 116.4470 116.5991 116.7504 116.8162 117.1040 117.2799 117.3394 117.4148 117.5006 117.6512 117.7673 117.9426 118.0853 118.1096 118.2217 118.3004 118.4359 118.6172 118.7778 118.9070 119.0424 119.1465 119.2600 119.3479 119.6447 119.8668 120.0919 120.3613 120.3869 120.4549 120.5196 120.8319 120.9721 121.0430 121.3177 121.6822 121.9052 122.1631 122.3830 122.7042 122.9005 123.0802 123.3228 123.3723 123.6059 123.7736 123.9363 124.2691 124.4729 124.9983 125.1053 125.2731 125.5753 125.7239 126.1939 126.4230 126.4722 126.7892 127.1344 127.2153 127.5700 127.8126 127.9559 128.1706 128.4648 128.7613 128.9392 128.9626 129.1320 129.5274 129.5890 129.6272 129.7705 129.9270 130.1459 130.2272 130.4483 130.6503 130.6667 130.8855 131.1694 131.3103 131.5424 131.7716 131.8990 132.0590 132.2862 132.5705 132.8055 132.9928 133.0877 133.2858 133.4766 133.4965 133.8115 134.0526 134.2155 134.4846 134.9600 135.1506 135.3156 135.4783 135.6559 136.1149 136.6134 137.1804 137.3853 137.4514 138.2031 138.4271 138.5178 138.7586 138.9712 139.1672 139.5599 139.6056 139.8544 140.0967 140.2636 140.5941 140.8966 141.3259 141.6595 141.7595 141.8284 142.4284 142.4966 142.6115 142.8804 142.9928 143.4768 143.5980 143.8852 144.1648 144.2343 144.6584 144.7944 144.9261 145.1098 145.2121 145.3150 145.7026 146.0161 146.0653 146.2198 146.4432 146.6942 146.9531 147.2562 147.5256 147.8382 148.0300 148.2249 148.3055 148.3378 148.5855 148.8866 149.0555 149.2872 149.4595 149.7088 149.7397 149.8474 150.0761 150.5117 150.6860 150.6948 150.9742 151.1179 151.2648 151.5542 151.9432 152.0917 152.3692 152.4581 152.8575 153.1056 153.2861 153.6100 153.7882 154.0375 154.4207 154.7849 155.0553 155.2626 155.3748 155.6910 156.5702 157.2437 157.3648 157.5068 157.5171 157.6636 157.6834 157.9022 158.9693 159.0148 159.2455 159.4835 159.7073 159.8049 160.2921 160.9257 161.2839 161.7085 162.1228 162.2790 162.8418 163.5428 164.2092 164.7995 166.9413 167.9306 168.0766 168.4437 168.7019 169.7931 171.8579 172.0976 173.2221 175.9089 178.4248 178.5585 179.0928 182.7315 184.7609 184.9602 186.9059 187.1921 188.6903 188.7952 189.1181 189.5697 192.7678 193.3132 196.4673 199.6410 201.4835 204.1600 205.8234 207.0048 619.8647 621.3030 621.8213 626.8165 630.5530 632.7637 634.7779 635.1390 636.5642 637.1225 638.4392 639.2758 639.5412 641.8959 643.1358 643.7783 644.9482 647.3798 650.0581 651.5922 652.4950 659.5849 1199.9124 1205.4479 1210.4704</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.250342 -0.392461 -0.256053 0.084768 0.050185 -0.087151 -0.242718 -0.260329 -0.186871 0.329662 -0.051310 -0.203192 -0.235955 0.057624 -0.045661 -0.224489 -0.029261 0.162976 -0.059885 0.011393 -0.140613 -0.165834 -0.123718 -0.115403 -0.128870 0.087813 0.072057 0.070214 0.090813 0.091457 0.085095 0.083872 0.100689 0.070910 0.084533 0.082714 0.076044 0.085159 0.083573 0.084804 0.101176 0.090587 0.139308 0.136147 0.101034 0.087647 0.108202 0.113619 0.124643 0.125536 0.125860</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2503 8.3925 8.2561 5.9152 5.9498 6.0872 6.2427 6.2603 6.1869 5.6703 6.0513 6.2032 6.2360 5.9424 6.0457 6.2245 6.0293 5.8370 6.0599 5.9886 6.1406 6.1658 6.1237 6.1154 6.1289 0.9122 0.9279 0.9298 0.9092 0.9085 0.9149 0.9161 0.8993 0.9291 0.9155 0.9173 0.9240 0.9148 0.9164 0.9152 0.8988 0.9094 0.8607 0.8639 0.8990 0.9124 0.8918 0.8864 0.8754 0.8745 0.8741</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2503 -0.3925 -0.2561 0.0848 0.0502 -0.0872 -0.2427 -0.2603 -0.1869 0.3297 -0.0513 -0.2032 -0.2360 0.0576 -0.0457 -0.2245 -0.0293 0.1630 -0.0599 0.0114 -0.1406 -0.1658 -0.1237 -0.1154 -0.1289 0.0878 0.0721 0.0702 0.0908 0.0915 0.0851 0.0839 0.1007 0.0709 0.0845 0.0827 0.0760 0.0852 0.0836 0.0848 0.1012 0.0906 0.1393 0.1361 0.1010 0.0876 0.1082 0.1136 0.1246 0.1255 0.1259</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1306 2.1117 2.3014 3.7426 3.7631 3.9005 3.9157 3.9121 3.9004 4.2332 3.8217 3.9345 3.9461 3.8791 3.7588 3.9880 3.9758 3.6912 3.8549 3.6778 3.9750 3.9847 3.9631 3.9504 3.9565 1.0376 1.0366 1.0111 1.0044 1.0043 1.0010 1.0023 1.0221 1.0214 0.9983 0.9981 1.0122 0.9992 1.0158 0.9992 0.9945 1.0052 1.0097 1.0087 1.0066 1.0082 1.0115 1.0097 1.0006 1.0001 0.9998</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1306 2.1117 2.3014 3.7426 3.7631 3.9005 3.9157 3.9121 3.9004 4.2332 3.8217 3.9345 3.9461 3.8791 3.7588 3.9880 3.9758 3.6912 3.8549 3.6778 3.9750 3.9847 3.9631 3.9504 3.9565 1.0376 1.0366 1.0111 1.0044 1.0043 1.0010 1.0023 1.0221 1.0214 0.9983 0.9981 1.0122 0.9992 1.0158 0.9992 0.9945 1.0052 1.0097 1.0087 1.0066 1.0082 1.0115 1.0097 1.0006 1.0001 0.9998</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="53">1.1808 0.8833 1.9383 1.1401 1.0633 0.8851 0.8894 0.9588 0.9549 0.9227 0.9942 0.9990 1.0330 1.0235 0.9859 0.9919 0.9947 0.9906 0.9928 0.9839 1.8735 0.9657 0.9638 0.9717 0.9836 0.9838 0.9985 0.9851 1.0011 0.9860 0.9332 0.9860 0.9899 1.2121 1.6680 1.6663 0.9492 0.9783 0.9369 0.8568 1.0264 1.0033 1.3872 1.3682 1.4505 0.9774 1.4618 0.9846 1.4364 0.9770 1.4179 0.9764 0.9739</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.021043014</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.754840758916</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">25.86416 -26.23097 -0.36682 18.66859 -18.35748 0.31111 -9.42183 8.95179 -0.47004</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.67252</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.70942</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
