<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.408276"
                        y3="1.451503"
                        z3="0.084268"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.099626"
                        y3="3.530954"
                        z3="0.533383"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.03998"
                        y3="-3.453958"
                        z3="-0.744445"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.107637"
                        y3="0.681527"
                        z3="2.897958"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.600092"
                        y3="4.237402"
                        z3="-0.967075"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.732598"
                        y3="4.448511"
                        z3="0.500907"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.19821"
                        y3="3.12467"
                        z3="-0.008078"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.549296"
                        y3="5.011019"
                        z3="-1.7250"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.840572"
                        y3="3.958196"
                        z3="-1.781185"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.052739"
                        y3="4.508609"
                        z3="1.179419"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.211731"
                        y3="2.780004"
                        z3="0.235236"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.302096"
                        y3="4.050709"
                        z3="2.40707"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26835"
                        y3="3.386383"
                        z3="3.263726"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.661985"
                        y3="4.173909"
                        z3="3.024543"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.715535"
                        y3="0.964552"
                        z3="0.325054"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.875256"
                        y3="-0.367253"
                        z3="-0.364284"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.928735"
                        y3="0.820932"
                        z3="1.771821"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.895163"
                        y3="-1.34116"
                        z3="-0.238674"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.024919"
                        y3="-0.621437"
                        z3="-1.097179"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.0626"
                        y3="-2.567474"
                        z3="-0.864067"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.185208"
                        y3="-1.853963"
                        z3="-1.711418"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.209991"
                        y3="-2.830578"
                        z3="-1.606348"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.293291"
                        y3="-4.796627"
                        z3="-0.817268"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.449332"
                        y3="-5.550291"
                        z3="-1.712001"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.22599"
                        y3="-5.400355"
                        z3="0.016475"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.260052"
                        y3="-6.923539"
                        z3="-1.767756"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.412463"
                        y3="-6.771405"
                        z3="-0.056434"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.672303"
                        y3="-7.537882"
                        z3="-0.945945"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.960768"
                        y3="5.082997"
                        z3="0.930568"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.87854"
                        y3="2.281655"
                        z3="0.025964"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.220791"
                        y3="4.461767"
                        z3="-2.60925"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.327647"
                        y3="5.238084"
                        z3="-1.123349"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.96941"
                        y3="5.959054"
                        z3="-2.06541"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.579996"
                        y3="3.378651"
                        z3="-1.229004"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.588338"
                        y3="3.400578"
                        z3="-2.684351"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.314357"
                        y3="4.891756"
                        z3="-2.091331"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.858438"
                        y3="4.99189"
                        z3="0.6343"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.197261"
                        y3="3.882786"
                        z3="4.23423"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.275117"
                        y3="3.387702"
                        z3="2.821068"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.542898"
                        y3="2.348485"
                        z3="3.468649"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.379491"
                        y3="4.638864"
                        z3="2.349597"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.624298"
                        y3="4.7703"
                        z3="3.93937"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.052798"
                        y3="3.193896"
                        z3="3.309093"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.46733"
                        y3="1.666858"
                        z3="-0.047489"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.003088"
                        y3="-1.160702"
                        z3="0.33767"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.79231"
                        y3="0.136118"
                        z3="-1.191813"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.076874"
                        y3="-2.054991"
                        z3="-2.289658"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.340727"
                        y3="-3.783558"
                        z3="-2.101637"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.172403"
                        y3="-5.061578"
                        z3="-2.35167"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.795066"
                        y3="-4.805847"
                        z3="0.719922"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.842004"
                        y3="-7.513281"
                        z3="-2.463448"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.136448"
                        y3="-7.243595"
                        z3="0.594311"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.819702"
                        y3="-8.608206"
                        z3="-0.99439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.4083,1.4515,.0843;-1.0996,3.531,.5334;-.04,-3.454,-.7444;-2.1076,.6815,2.898;1.6001,4.2374,-.9671;1.7326,4.4485,.5009;1.1982,3.1247,-.0081;.5493,5.011,-1.725;2.8406,3.9582,-1.7812;3.0527,4.5086,1.1794;-.2117,2.78,.2352;3.3021,4.0507,2.4071;2.2683,3.3864,3.2637;4.662,4.1739,3.0245;-1.7155,.9646,.3251;-1.8753,-.3673,-.3643;-1.9287,.8209,1.7718;-.8952,-1.3412,-.2387;-3.0249,-.6214,-1.0972;-1.0626,-2.5675,-.8641;-3.1852,-1.854,-1.7114;-2.21,-2.8306,-1.6063;-.2933,-4.7966,-.8173;.4493,-5.5503,-1.712;-1.226,-5.4004,.0165;.2601,-6.9235,-1.7678;-1.4125,-6.7714,-.0564;-.6723,-7.5379,-.9459;.9608,5.083,.9306;1.8785,2.2817,.026;.2208,4.4618,-2.6092;-.3276,5.2381,-1.1233;.9694,5.9591,-2.0654;3.58,3.3787,-1.229;2.5883,3.4006,-2.6844;3.3144,4.8918,-2.0913;3.8584,4.9919,.6343;2.1973,3.8828,4.2342;1.2751,3.3877,2.8211;2.5429,2.3485,3.4686;5.3795,4.6389,2.3496;4.6243,4.7703,3.9394;5.0528,3.1939,3.3091;-2.4673,1.6669,-.0475;.0031,-1.1607,.3377;-3.7923,.1361,-1.1918;-4.0769,-2.055,-2.2897;-2.3407,-3.7836,-2.1016;1.1724,-5.0616,-2.3517;-1.7951,-4.8058,.7199;.842,-7.5133,-2.4634;-2.1364,-7.2436,.5943;-.8197,-8.6082,-.9944;</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">1647</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1218</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2397.6710252181 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.129e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.344 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">0.293 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.649 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.40827573"
                                 y3="1.45150332"
                                 z3="0.08426777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.09962557"
                                 y3="3.53095418"
                                 z3="0.53338251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0399798"
                                 y3="-3.45395798"
                                 z3="-0.74444512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.10763727"
                                 y3="0.68152674"
                                 z3="2.89795815">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.60009183"
                                 y3="4.23740239"
                                 z3="-0.96707516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.73259831"
                                 y3="4.44851051"
                                 z3="0.50090736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.19821002"
                                 y3="3.12467029"
                                 z3="-0.0080782">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.5492962"
                                 y3="5.01101938"
                                 z3="-1.7249998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.8405719"
                                 y3="3.958196"
                                 z3="-1.7811855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.05273874"
                                 y3="4.50860932"
                                 z3="1.17941946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.21173086"
                                 y3="2.78000356"
                                 z3="0.23523563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.30209563"
                                 y3="4.05070882"
                                 z3="2.40707014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.26834978"
                                 y3="3.38638267"
                                 z3="3.26372643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.66198491"
                                 y3="4.17390871"
                                 z3="3.02454319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.71553467"
                                 y3="0.96455207"
                                 z3="0.32505443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.87525581"
                                 y3="-0.36725319"
                                 z3="-0.36428412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.92873507"
                                 y3="0.82093191"
                                 z3="1.7718209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.89516319"
                                 y3="-1.34115965"
                                 z3="-0.2386743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.02491913"
                                 y3="-0.62143682"
                                 z3="-1.09717925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.06260013"
                                 y3="-2.56747434"
                                 z3="-0.86406702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.18520787"
                                 y3="-1.85396305"
                                 z3="-1.71141772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.20999069"
                                 y3="-2.83057807"
                                 z3="-1.6063478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.29329124"
                                 y3="-4.79662719"
                                 z3="-0.81726767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.44933177"
                                 y3="-5.55029062"
                                 z3="-1.71200054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.22599005"
                                 y3="-5.40035535"
                                 z3="0.0164752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.26005201"
                                 y3="-6.92353862"
                                 z3="-1.76775572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.41246336"
                                 y3="-6.77140494"
                                 z3="-0.05643375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.67230298"
                                 y3="-7.53788204"
                                 z3="-0.94594532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.96076842"
                                 y3="5.08299687"
                                 z3="0.93056822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.87854038"
                                 y3="2.28165481"
                                 z3="0.02596373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.22079131"
                                 y3="4.4617674"
                                 z3="-2.60924994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.32764741"
                                 y3="5.23808363"
                                 z3="-1.1233492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.96941035"
                                 y3="5.95905372"
                                 z3="-2.06540977">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.57999559"
                                 y3="3.37865067"
                                 z3="-1.22900422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.58833781"
                                 y3="3.40057763"
                                 z3="-2.68435113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.3143574"
                                 y3="4.8917564"
                                 z3="-2.09133133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.85843842"
                                 y3="4.99189027"
                                 z3="0.63429984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.19726069"
                                 y3="3.88278622"
                                 z3="4.23422955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.27511677"
                                 y3="3.38770169"
                                 z3="2.82106812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.54289764"
                                 y3="2.3484855"
                                 z3="3.4686494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.37949124"
                                 y3="4.63886358"
                                 z3="2.34959681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.62429838"
                                 y3="4.77029997"
                                 z3="3.93936967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.05279779"
                                 y3="3.19389576"
                                 z3="3.30909313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.46732994"
                                 y3="1.66685788"
                                 z3="-0.04748925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.00308752"
                                 y3="-1.16070237"
                                 z3="0.33766953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.79231044"
                                 y3="0.13611833"
                                 z3="-1.19181337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.07687383"
                                 y3="-2.05499145"
                                 z3="-2.28965752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.3407269"
                                 y3="-3.78355775"
                                 z3="-2.10163661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.17240285"
                                 y3="-5.06157782"
                                 z3="-2.35167023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.7950658"
                                 y3="-4.80584692"
                                 z3="0.71992161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.8420038"
                                 y3="-7.51328077"
                                 z3="-2.46344848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.13644846"
                                 y3="-7.24359473"
                                 z3="0.59431108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.81970151"
                                 y3="-8.60820617"
                                 z3="-0.99438952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C24H25NO3">
                           <atomArray count="24 25 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.26169999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.4083,1.4515,.0843;-1.0996,3.531,.5334;-.04,-3.454,-.7444;-2.1076,.6815,2.898;1.6001,4.2374,-.9671;1.7326,4.4485,.5009;1.1982,3.1247,-.0081;.5493,5.011,-1.725;2.8406,3.9582,-1.7812;3.0527,4.5086,1.1794;-.2117,2.78,.2352;3.3021,4.0507,2.4071;2.2683,3.3864,3.2637;4.662,4.1739,3.0245;-1.7155,.9646,.3251;-1.8753,-.3673,-.3643;-1.9287,.8209,1.7718;-.8952,-1.3412,-.2387;-3.0249,-.6214,-1.0972;-1.0626,-2.5675,-.8641;-3.1852,-1.854,-1.7114;-2.21,-2.8306,-1.6063;-.2933,-4.7966,-.8173;.4493,-5.5503,-1.712;-1.226,-5.4004,.0165;.2601,-6.9235,-1.7678;-1.4125,-6.7714,-.0564;-.6723,-7.5379,-.9459;.9608,5.083,.9306;1.8785,2.2817,.026;.2208,4.4618,-2.6092;-.3276,5.2381,-1.1233;.9694,5.9591,-2.0654;3.58,3.3787,-1.229;2.5883,3.4006,-2.6844;3.3144,4.8918,-2.0913;3.8584,4.9919,.6343;2.1973,3.8828,4.2342;1.2751,3.3877,2.8211;2.5429,2.3485,3.4686;5.3795,4.6389,2.3496;4.6243,4.7703,3.9394;5.0528,3.1939,3.3091;-2.4673,1.6669,-.0475;.0031,-1.1607,.3377;-3.7923,.1361,-1.1918;-4.0769,-2.055,-2.2897;-2.3407,-3.7836,-2.1016;1.1724,-5.0616,-2.3517;-1.7951,-4.8058,.7199;.842,-7.5133,-2.4634;-2.1364,-7.2436,.5943;-.8197,-8.6082,-.9944;</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>
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                        id="a1"
                        x3="-0.408276"
                        y3="1.451503"
                        z3="0.084268"/>
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                        id="a2"
                        x3="-1.099626"
                        y3="3.530954"
                        z3="0.533383"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.03998"
                        y3="-3.453958"
                        z3="-0.744445"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.107637"
                        y3="0.681527"
                        z3="2.897958"/>
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                        id="a5"
                        x3="1.600092"
                        y3="4.237402"
                        z3="-0.967075"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.732598"
                        y3="4.448511"
                        z3="0.500907"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.19821"
                        y3="3.12467"
                        z3="-0.008078"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.549296"
                        y3="5.011019"
                        z3="-1.7250"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.840572"
                        y3="3.958196"
                        z3="-1.781185"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.052739"
                        y3="4.508609"
                        z3="1.179419"/>
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                        id="a11"
                        x3="-0.211731"
                        y3="2.780004"
                        z3="0.235236"/>
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                        id="a12"
                        x3="3.302096"
                        y3="4.050709"
                        z3="2.40707"/>
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                        id="a13"
                        x3="2.26835"
                        y3="3.386383"
                        z3="3.263726"/>
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                        id="a14"
                        x3="4.661985"
                        y3="4.173909"
                        z3="3.024543"/>
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                        id="a15"
                        x3="-1.715535"
                        y3="0.964552"
                        z3="0.325054"/>
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                        id="a16"
                        x3="-1.875256"
                        y3="-0.367253"
                        z3="-0.364284"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.928735"
                        y3="0.820932"
                        z3="1.771821"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.895163"
                        y3="-1.34116"
                        z3="-0.238674"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.024919"
                        y3="-0.621437"
                        z3="-1.097179"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.0626"
                        y3="-2.567474"
                        z3="-0.864067"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.185208"
                        y3="-1.853963"
                        z3="-1.711418"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.209991"
                        y3="-2.830578"
                        z3="-1.606348"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.293291"
                        y3="-4.796627"
                        z3="-0.817268"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.449332"
                        y3="-5.550291"
                        z3="-1.712001"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.22599"
                        y3="-5.400355"
                        z3="0.016475"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.260052"
                        y3="-6.923539"
                        z3="-1.767756"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.412463"
                        y3="-6.771405"
                        z3="-0.056434"/>
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                        id="a28"
                        x3="-0.672303"
                        y3="-7.537882"
                        z3="-0.945945"/>
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                        id="a29"
                        x3="0.960768"
                        y3="5.082997"
                        z3="0.930568"/>
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                        id="a30"
                        x3="1.87854"
                        y3="2.281655"
                        z3="0.025964"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.220791"
                        y3="4.461767"
                        z3="-2.60925"/>
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                        id="a32"
                        x3="-0.327647"
                        y3="5.238084"
                        z3="-1.123349"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.96941"
                        y3="5.959054"
                        z3="-2.06541"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.579996"
                        y3="3.378651"
                        z3="-1.229004"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.588338"
                        y3="3.400578"
                        z3="-2.684351"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.314357"
                        y3="4.891756"
                        z3="-2.091331"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.858438"
                        y3="4.99189"
                        z3="0.6343"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.197261"
                        y3="3.882786"
                        z3="4.23423"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.275117"
                        y3="3.387702"
                        z3="2.821068"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.542898"
                        y3="2.348485"
                        z3="3.468649"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.379491"
                        y3="4.638864"
                        z3="2.349597"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.624298"
                        y3="4.7703"
                        z3="3.93937"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.052798"
                        y3="3.193896"
                        z3="3.309093"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.46733"
                        y3="1.666858"
                        z3="-0.047489"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.003088"
                        y3="-1.160702"
                        z3="0.33767"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.79231"
                        y3="0.136118"
                        z3="-1.191813"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.076874"
                        y3="-2.054991"
                        z3="-2.289658"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.340727"
                        y3="-3.783558"
                        z3="-2.101637"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.172403"
                        y3="-5.061578"
                        z3="-2.35167"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.795066"
                        y3="-4.805847"
                        z3="0.719922"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.842004"
                        y3="-7.513281"
                        z3="-2.463448"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.136448"
                        y3="-7.243595"
                        z3="0.594311"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.819702"
                        y3="-8.608206"
                        z3="-0.99439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.4083,1.4515,.0843;-1.0996,3.531,.5334;-.04,-3.454,-.7444;-2.1076,.6815,2.898;1.6001,4.2374,-.9671;1.7326,4.4485,.5009;1.1982,3.1247,-.0081;.5493,5.011,-1.725;2.8406,3.9582,-1.7812;3.0527,4.5086,1.1794;-.2117,2.78,.2352;3.3021,4.0507,2.4071;2.2683,3.3864,3.2637;4.662,4.1739,3.0245;-1.7155,.9646,.3251;-1.8753,-.3673,-.3643;-1.9287,.8209,1.7718;-.8952,-1.3412,-.2387;-3.0249,-.6214,-1.0972;-1.0626,-2.5675,-.8641;-3.1852,-1.854,-1.7114;-2.21,-2.8306,-1.6063;-.2933,-4.7966,-.8173;.4493,-5.5503,-1.712;-1.226,-5.4004,.0165;.2601,-6.9235,-1.7678;-1.4125,-6.7714,-.0564;-.6723,-7.5379,-.9459;.9608,5.083,.9306;1.8785,2.2817,.026;.2208,4.4618,-2.6092;-.3276,5.2381,-1.1233;.9694,5.9591,-2.0654;3.58,3.3787,-1.229;2.5883,3.4006,-2.6844;3.3144,4.8918,-2.0913;3.8584,4.9919,.6343;2.1973,3.8828,4.2342;1.2751,3.3877,2.8211;2.5429,2.3485,3.4686;5.3795,4.6389,2.3496;4.6243,4.7703,3.9394;5.0528,3.1939,3.3091;-2.4673,1.6669,-.0475;.0031,-1.1607,.3377;-3.7923,.1361,-1.1918;-4.0769,-2.055,-2.2897;-2.3407,-3.7836,-2.1016;1.1724,-5.0616,-2.3517;-1.7951,-4.8058,.7199;.842,-7.5133,-2.4634;-2.1364,-7.2436,.5943;-.8197,-8.6082,-.9944;</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">-1210.08249980</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2397.67102522</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3607.75352502</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6406.41071691</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2798.65719190</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2414.85463168</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1204.77213188</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00440778</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">100.000025906789</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">100.000025906789</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">200.000051813577</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.588619257859</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1218"
                            units="nonsi:electronvolt">-525.1209 -524.7207 -523.2011 -392.5397 -283.5005 -282.8444 -281.8798 -281.6628 -280.7515 -280.6750 -280.5527 -280.2366 -280.2210 -280.1116 -280.1102 -280.0921 -280.0897 -280.0714 -280.0646 -279.9996 -279.9642 -279.9242 -279.9059 -279.5680 -279.4362 -279.4349 -279.4105 -279.3575 -34.0324 -33.1506 -31.4232 -28.0386 -27.6200 -27.3358 -26.8565 -25.4369 -25.3187 -24.4413 -23.9149 -23.6315 -23.3301 -23.1903 -22.3395 -22.0452 -22.0019 -20.9863 -20.7740 -20.1533 -19.9465 -19.3691 -18.8826 -18.3558 -18.1182 -17.6683 -17.3391 -17.1554 -16.7078 -16.4487 -16.2912 -16.1553 -16.0157 -15.6969 -15.4641 -15.2386 -15.1367 -15.0537 -14.7666 -14.5899 -14.5537 -14.4111 -14.2261 -14.0951 -13.8757 -13.7983 -13.6374 -13.3109 -13.2007 -13.1383 -13.1185 -13.0741 -12.8710 -12.7657 -12.7121 -12.6647 -12.5650 -12.3265 -12.2886 -12.0940 -11.8774 -11.7525 -11.6782 -11.5137 -10.8234 -10.5358 -10.2422 -9.8272 -9.6132 -9.5284 -8.8614 -8.6917 0.8633 1.3142 1.5215 1.7464 1.8364 2.6116 2.7080 3.0041 3.0844 3.4286 3.4779 3.6518 3.7265 3.8236 4.1005 4.1917 4.3255 4.4056 4.5432 4.6074 4.6957 4.8394 4.8784 4.9266 5.0008 5.1334 5.2993 5.3672 5.5127 5.6071 5.7020 5.9100 5.9372 5.9480 6.0973 6.1388 6.2595 6.2696 6.3939 6.4900 6.6142 6.7063 6.8790 7.0274 7.1905 7.3064 7.4013 7.4502 7.4944 7.5315 7.7323 7.8053 7.8474 7.9037 7.9653 8.0867 8.1600 8.2259 8.2565 8.4387 8.5239 8.6055 8.6845 8.9323 9.0038 9.0540 9.1818 9.2722 9.4088 9.4743 9.6897 9.8309 9.9182 10.0409 10.1443 10.1877 10.3451 10.4621 10.5027 10.5465 10.6062 10.8868 10.9054 11.0720 11.1125 11.1426 11.2331 11.4622 11.5054 11.6060 11.6786 11.8106 11.8243 11.9360 12.0869 12.1083 12.2201 12.2457 12.3264 12.5008 12.5634 12.7786 12.8165 12.8772 12.9720 13.0229 13.0732 13.1866 13.4169 13.4207 13.5174 13.6066 13.6553 13.7011 13.8173 13.8540 13.9156 14.0216 14.1889 14.2031 14.2654 14.3932 14.4435 14.4781 14.5509 14.6850 14.7603 14.8805 15.0120 15.0393 15.0692 15.1228 15.1786 15.2709 15.4005 15.4790 15.5267 15.6181 15.6653 15.7234 15.7993 15.8938 15.9643 16.1451 16.1837 16.3381 16.3572 16.5117 16.5641 16.7051 16.8104 16.8342 17.0907 17.1505 17.3406 17.4183 17.4866 17.6228 17.7457 17.8027 17.9699 18.1506 18.3351 18.4332 18.5540 18.7636 18.9066 18.9539 19.2867 19.3850 19.4103 19.5394 19.6376 19.8343 19.9780 20.0517 20.0904 20.1964 20.2591 20.3449 20.4450 20.5665 20.6208 20.7876 21.0502 21.1334 21.2469 21.3692 21.4028 21.6456 21.6853 21.9500 22.1543 22.2845 22.3905 22.4432 22.7495 22.8294 22.8916 22.9918 23.2991 23.4429 23.5156 23.6089 23.7145 23.9482 23.9751 24.1507 24.1953 24.3187 24.5093 24.7337 24.7739 24.9498 25.0974 25.2632 25.3780 25.4659 25.7559 25.8113 25.9719 26.1661 26.2904 26.3242 26.4931 26.6169 26.9106 27.0593 27.2031 27.2865 27.4358 27.5255 27.8228 27.8602 27.9334 28.0090 28.1394 28.2320 28.3386 28.4616 28.5185 28.5819 28.6521 28.7484 29.0737 29.1670 29.1940 29.2957 29.3724 29.5319 29.6341 29.7325 29.7794 29.9685 30.1590 30.2162 30.2802 30.4397 30.6499 30.8262 30.9506 31.1670 31.2440 31.4026 31.4490 31.4544 31.6385 31.7298 31.9631 32.1493 32.1575 32.2684 32.4077 32.5738 32.6396 32.7778 32.8562 33.1328 33.2209 33.3045 33.3531 33.4930 33.5749 33.6555 33.8471 33.9126 34.1171 34.2616 34.4609 34.5749 34.7992 34.8700 35.0193 35.2737 35.3353 35.3644 35.4420 35.5097 35.7522 35.8391 35.8945 36.0105 36.1306 36.3005 36.3743 36.5556 36.6817 36.9046 37.0443 37.2015 37.2617 37.3584 37.5175 37.6515 37.7153 37.8190 37.8448 38.0626 38.1956 38.2665 38.4979 38.5997 38.6051 38.6941 38.8428 38.9121 38.9613 39.1114 39.1311 39.2251 39.4407 39.5022 39.6495 39.8091 39.9729 40.1251 40.1679 40.2521 40.4214 40.4927 40.6218 40.9142 41.0349 41.0918 41.1733 41.5482 41.6982 41.7370 41.8622 42.1180 42.1375 42.2879 42.3678 42.4618 42.5749 42.6607 42.7900 42.8012 43.0095 43.0330 43.2068 43.2841 43.4802 43.5719 43.6246 43.7122 43.7300 43.9381 44.0834 44.1304 44.4243 44.4919 44.5967 44.7150 44.7474 44.8303 45.0260 45.2405 45.3530 45.4496 45.6319 45.6446 45.7047 45.8706 46.0788 46.1616 46.4058 46.4872 46.5573 46.8280 46.8564 47.0374 47.1165 47.2747 47.5167 47.6140 47.7712 47.8105 47.9435 48.0147 48.0760 48.4139 48.6225 48.6989 48.9358 49.0257 49.2941 49.3742 49.6478 49.7242 49.9419 50.1949 50.2497 50.7061 51.0418 51.1119 51.3636 51.4039 51.5789 51.9875 52.0825 52.5578 52.6982 52.7799 52.8388 53.1003 53.6399 53.8081 53.9341 54.5181 54.6622 54.6964 55.0137 55.0324 55.3500 55.4424 55.7412 55.9271 56.1535 56.3423 56.5784 56.6684 56.8104 57.1849 57.3155 57.4530 57.6366 57.9300 58.2317 58.5395 58.6255 58.8221 59.0969 59.2288 59.4328 59.6042 59.6510 60.0594 60.3359 60.3819 60.6377 60.8915 61.4164 61.7519 61.9250 61.9584 62.5073 62.6444 62.8736 62.9858 63.2175 63.4719 63.6560 64.0091 64.1855 64.5771 64.5983 64.6912 65.0669 65.4385 65.6242 65.7161 65.7789 66.0951 66.2556 66.6562 66.7644 66.9844 67.0826 67.1075 67.5877 67.6419 67.7868 68.0323 68.0902 68.6016 68.9495 69.0514 69.4138 69.6419 69.7433 70.0954 70.4682 70.6254 70.8626 71.1238 71.4284 71.5538 71.6680 72.0091 72.1996 72.2925 72.5926 72.7172 72.7886 73.0659 73.3893 73.5186 73.6963 73.9565 74.0529 74.2971 74.4739 74.5225 74.8967 75.0466 75.1795 75.2692 75.5431 75.7759 75.8388 76.0996 76.2129 76.3055 76.3966 76.7118 76.8186 76.9816 77.2478 77.3135 77.4715 77.6246 77.6916 77.8286 77.9173 78.0973 78.3183 78.4895 78.5945 78.6773 78.7483 78.8549 79.0630 79.1754 79.2906 79.3496 79.3661 79.4732 79.5802 79.6515 79.9234 79.9328 80.0644 80.2993 80.4594 80.5065 80.7029 80.9300 81.0699 81.2243 81.2940 81.3999 81.5733 81.6394 81.7904 81.8206 81.9042 81.9828 82.2007 82.3502 82.3800 82.6033 82.6760 82.7759 82.8758 83.1042 83.1797 83.4463 83.5394 83.6216 83.6852 83.8458 83.9846 84.0413 84.2139 84.4336 84.5196 84.5746 84.7424 84.9426 85.0127 85.0802 85.1515 85.2676 85.3003 85.4145 85.4234 85.4997 85.6170 85.7684 85.9546 85.9851 86.1917 86.2580 86.3107 86.4715 86.5890 86.6770 86.8203 86.8273 86.9505 87.1837 87.4884 87.5728 87.7098 87.7797 88.0516 88.1840 88.2858 88.3312 88.3553 88.4988 88.6900 88.7913 88.8079 88.9017 89.1028 89.1531 89.2204 89.3465 89.4736 89.5952 89.7151 89.8764 89.9106 90.0856 90.2962 90.4922 90.5799 90.8291 90.8849 91.1342 91.1580 91.3105 91.4324 91.5140 91.7328 91.8391 91.9512 92.2108 92.2901 92.3085 92.3859 92.4774 92.5493 92.7056 92.7530 93.0059 93.0587 93.1955 93.2545 93.3335 93.4697 93.5001 93.5218 93.6614 93.7970 94.0087 94.1590 94.3256 94.3935 94.4724 94.5888 94.6826 94.8025 94.9196 95.1321 95.2712 95.3463 95.4555 95.6338 95.7697 95.9532 96.1592 96.3080 96.3688 96.4895 96.6507 96.7954 96.9755 97.0686 97.1436 97.2055 97.2622 97.3582 97.4711 97.6608 97.7149 97.9166 97.9529 98.1221 98.1433 98.2190 98.4371 98.5644 98.6898 98.9122 99.0458 99.1335 99.3805 99.5241 99.6197 99.6428 99.7987 99.8675 99.9668 100.2193 100.3156 100.6107 100.8164 101.0196 101.1071 101.2056 101.5945 101.6157 101.7612 101.9575 102.1178 102.2971 102.3432 102.4340 102.7205 102.9702 103.0511 103.2279 103.4291 103.7246 103.8979 104.0667 104.1514 104.3176 104.4838 104.7638 104.9270 105.1466 105.2869 105.3348 105.3679 105.4318 105.5904 105.6565 105.7287 105.9696 106.0780 106.1270 106.2536 106.3074 106.5190 106.6223 106.8256 107.0075 107.0476 107.1312 107.1923 107.4013 107.5554 107.8291 107.9816 108.1696 108.3250 108.3630 108.4111 108.8376 108.8929 108.9122 109.0458 109.2151 109.4018 109.4869 109.5019 109.7096 109.9254 110.0896 110.2009 110.2805 110.4351 110.5609 110.8512 110.8982 111.0287 111.2162 111.2429 111.3471 111.4505 111.6188 111.8668 111.9960 112.1956 112.2578 112.4803 112.5645 112.6964 112.9518 113.1006 113.1627 113.3593 113.5610 113.7771 113.8766 114.1092 114.2462 114.3234 114.4020 114.5929 114.6758 114.8579 114.9590 114.9866 115.3202 115.3783 115.3929 115.6923 115.7868 115.9305 116.1905 116.2163 116.3488 116.3739 116.6290 116.7243 116.8101 116.9523 116.9608 117.1586 117.2493 117.3791 117.5966 117.6150 117.7737 117.8361 117.9337 118.1683 118.1938 118.3112 118.3897 118.5423 118.7103 118.9071 119.0417 119.1467 119.4350 119.5054 119.7320 119.9000 119.9307 120.0394 120.0843 120.3519 120.4325 120.6154 120.7448 120.7712 120.9503 121.2609 121.4297 121.5148 121.8689 122.1448 122.2493 122.4352 122.6804 122.8383 122.9554 123.1576 123.4053 123.5556 123.9450 124.1788 124.8327 124.9735 125.1075 125.2250 125.2794 125.6729 126.1516 126.2554 126.4407 126.5675 126.6927 126.8187 126.9282 127.5158 127.9038 127.9920 128.2928 128.4067 128.5645 128.7707 128.8704 128.9725 129.0998 129.3662 129.5732 129.6540 129.7639 130.0033 130.1228 130.1724 130.1877 130.3800 130.4306 130.6579 130.9284 131.1023 131.3858 131.4625 131.5757 131.6619 132.0302 132.0337 132.0723 132.4246 132.6973 132.8418 133.1300 133.4273 133.5746 133.7096 134.2550 134.6134 134.7226 134.7603 134.8767 135.0449 135.3532 135.5045 135.7250 135.9792 136.6221 136.8142 137.1971 137.3353 137.8301 138.0198 138.2963 138.3829 138.5160 138.8461 139.0651 139.6916 139.7634 140.0291 140.2667 140.6190 141.0121 141.1702 141.3570 141.3711 141.9846 142.2507 142.4919 142.5836 142.8976 143.2033 143.5746 143.9226 144.0151 144.0465 144.2966 144.3700 144.5206 144.6421 144.8432 144.9481 145.2167 145.4049 145.5237 145.5941 145.9729 145.9845 146.3055 146.3841 146.7095 146.8437 147.0576 147.4647 147.7897 147.8695 147.9313 148.1132 148.1356 148.2952 148.4274 148.7584 148.9475 149.2075 149.3477 149.7207 149.7625 149.8588 149.9524 150.2634 150.3737 150.5327 150.8671 151.1042 151.2812 151.7449 152.0688 152.2233 152.3750 152.8292 152.9765 153.6069 153.8684 154.2729 154.4839 154.7047 154.9084 155.4000 155.6380 156.1683 156.4059 156.5839 156.9239 157.1025 157.2725 157.3816 157.4362 157.7470 158.3422 158.6866 159.0004 159.1068 159.3396 159.4821 159.7466 160.1047 160.3331 160.4542 161.2713 161.5315 161.6639 162.0593 163.0393 164.0478 164.5062 165.5598 166.4416 166.9843 168.2038 169.0870 170.5780 171.8098 172.4344 172.9712 173.0676 174.0985 175.9549 177.4568 178.6009 179.1916 181.0944 182.2756 184.9981 186.4482 187.0615 187.3134 189.3252 189.9042 191.9014 192.6476 194.0865 195.9408 196.5431 199.2547 201.7733 205.2928 206.4426 206.9071 618.1130 619.9648 621.0891 625.7696 631.0344 631.1875 631.7280 632.2944 633.7032 634.2112 635.1895 636.5803 636.7356 637.5108 638.9621 642.1626 642.9696 643.2035 644.7602 647.8265 650.4619 651.4098 657.3710 658.1132 877.3662 1201.5072 1212.1493 1215.0473</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="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.273685 -0.370986 -0.295456 -0.005273 0.125959 -0.022874 -0.106978 -0.258609 -0.273363 -0.242364 0.328896 -0.002674 -0.223466 -0.210585 0.327401 0.049635 -0.263385 -0.184022 -0.150149 0.187762 -0.120318 -0.144982 0.211942 -0.189732 -0.150056 -0.101940 -0.118741 -0.132483 0.109820 0.087210 0.087527 0.100729 0.086891 0.086333 0.092714 0.092036 0.094335 0.090110 0.084635 0.089596 0.078426 0.088729 0.085234 0.109718 0.120214 0.113083 0.129052 0.134450 0.127060 0.138374 0.126682 0.129911 0.127655</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">8.2737 8.3710 8.2955 7.0053 5.8740 6.0229 6.1070 6.2586 6.2734 6.2424 5.6711 6.0027 6.2235 6.2106 5.6726 5.9504 6.2634 6.1840 6.1501 5.8122 6.1203 6.1450 5.7881 6.1897 6.1501 6.1019 6.1187 6.1325 0.8902 0.9128 0.9125 0.8993 0.9131 0.9137 0.9073 0.9080 0.9057 0.9099 0.9154 0.9104 0.9216 0.9113 0.9148 0.8903 0.8798 0.8869 0.8709 0.8656 0.8729 0.8616 0.8733 0.8701 0.8723</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.2737 -0.3710 -0.2955 -0.0053 0.1260 -0.0229 -0.1070 -0.2586 -0.2734 -0.2424 0.3289 -0.0027 -0.2235 -0.2106 0.3274 0.0496 -0.2634 -0.1840 -0.1501 0.1878 -0.1203 -0.1450 0.2119 -0.1897 -0.1501 -0.1019 -0.1187 -0.1325 0.1098 0.0872 0.0875 0.1007 0.0869 0.0863 0.0927 0.0920 0.0943 0.0901 0.0846 0.0896 0.0784 0.0887 0.0852 0.1097 0.1202 0.1131 0.1291 0.1344 0.1271 0.1384 0.1267 0.1299 0.1277</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1419 2.1282 2.1086 3.1185 3.7388 3.8325 3.8334 3.9000 3.9117 3.8975 4.2070 3.7278 3.9431 3.9425 3.8180 3.7544 3.9967 4.0832 3.9952 3.9007 3.9860 3.9302 3.8279 4.0327 3.9567 3.9379 3.9432 3.9513 1.0238 1.0279 1.0017 1.0184 1.0028 1.0047 1.0064 1.0011 1.0099 1.0030 1.0189 1.0010 1.0095 0.9990 0.9992 1.0336 1.0337 1.0111 1.0020 1.0041 1.0123 1.0017 0.9992 0.9995 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1419 2.1282 2.1086 3.1185 3.7388 3.8325 3.8334 3.9000 3.9117 3.8975 4.2070 3.7278 3.9431 3.9425 3.8180 3.7544 3.9967 4.0832 3.9952 3.9007 3.9860 3.9302 3.8279 4.0327 3.9567 3.9379 3.9432 3.9513 1.0238 1.0279 1.0017 1.0184 1.0028 1.0047 1.0064 1.0011 1.0099 1.0030 1.0189 1.0010 1.0095 0.9990 0.9992 1.0336 1.0337 1.0111 1.0020 1.0041 1.0123 1.0017 0.9992 0.9995 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="55">1.1247 0.8852 1.9524 1.0023 0.9217 3.0478 0.9613 0.8536 0.9563 0.9252 0.9042 0.9628 1.0037 1.0236 1.0231 0.9944 0.9841 0.9896 0.9943 0.9911 0.9966 1.8608 0.9981 0.9571 0.9646 0.9863 1.0012 0.9854 0.9979 0.9842 0.9824 0.8988 0.9199 1.0015 1.4242 1.3773 1.4507 0.9496 1.4613 0.9646 1.3583 1.4421 0.9695 0.9589 1.4304 1.3830 1.4328 0.9711 1.4332 0.9637 1.4308 0.9740 1.4281 0.9715 0.9760</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 10 0 14 1 10 2 19 2 22 3 16 4 5 4 6 4 7 4 8 5 6 5 9 5 28 6 10 6 29 7 30 7 31 7 32 8 33 8 34 8 35 9 11 9 36 11 12 11 13 12 37 12 38 12 39 13 40 13 41 13 42 14 15 14 16 14 43 15 17 15 18 17 19 17 44 18 20 18 45 19 21 20 21 20 46 21 47 22 23 22 24 23 25 23 48 24 26 24 49 25 27 25 50 26 27 26 51 27 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024404322</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1210.106904121074</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">21.57568 -20.96117 0.61451 22.27685 -22.96416 -0.68732 -0.08387 -1.46196 -1.54582</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.79989</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.57495</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
