<?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="-0.331019"
                        y3="1.307279"
                        z3="0.840935"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.043071"
                        y3="3.1822"
                        z3="-0.16496"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.034919"
                        y3="-3.212141"
                        z3="-1.214442"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.042421"
                        y3="0.156021"
                        z3="3.450394"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.979513"
                        y3="3.442033"
                        z3="-0.98255"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.723776"
                        y3="4.294872"
                        z3="0.210569"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.294017"
                        y3="2.838937"
                        z3="0.235678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.206545"
                        y3="3.703457"
                        z3="-2.251749"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.381901"
                        y3="2.938869"
                        z3="-1.232158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.823918"
                        y3="4.758857"
                        z3="1.094677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.13987"
                        y3="2.510374"
                        z3="0.250501"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.765227"
                        y3="4.851217"
                        z3="2.423892"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.555259"
                        y3="4.48314"
                        z3="3.226603"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.936832"
                        y3="5.33817"
                        z3="3.221773"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.653752"
                        y3="0.821157"
                        z3="0.95069"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.880528"
                        y3="-0.376306"
                        z3="0.056169"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.857831"
                        y3="0.451682"
                        z3="2.355764"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.855855"
                        y3="-1.28157"
                        z3="-0.178824"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.139535"
                        y3="-0.587274"
                        z3="-0.486547"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.094052"
                        y3="-2.394643"
                        z3="-0.971237"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.367838"
                        y3="-1.708354"
                        z3="-1.269373"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.352372"
                        y3="-2.615147"
                        z3="-1.521176"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.225347"
                        y3="-4.561483"
                        z3="-1.32283"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.987806"
                        y3="-5.269688"
                        z3="-0.40216"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.421114"
                        y3="-5.218536"
                        z3="-2.358682"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.100162"
                        y3="-6.645022"
                        z3="-0.530379"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.308112"
                        y3="-6.596233"
                        z3="-2.468812"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.455762"
                        y3="-7.314187"
                        z3="-1.561302"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.892918"
                        y3="4.987375"
                        z3="0.094579"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.911233"
                        y3="2.171433"
                        z3="0.825436"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.087376"
                        y3="2.787746"
                        z3="-2.833602"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.218103"
                        y3="4.116974"
                        z3="-2.069822"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.755982"
                        y3="4.41604"
                        z3="-2.86959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.359539"
                        y3="2.020267"
                        z3="-1.820352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.960027"
                        y3="3.675731"
                        z3="-1.793395"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.921423"
                        y3="2.728335"
                        z3="-0.308939"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.740649"
                        y3="5.06543"
                        z3="0.59884"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.257323"
                        y3="5.313033"
                        z3="3.871379"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.697319"
                        y3="4.218407"
                        z3="2.613206"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.76834"
                        y3="3.639524"
                        z3="3.888066"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.251162"
                        y3="4.587236"
                        z3="3.950865"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.793675"
                        y3="5.573365"
                        z3="2.591744"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.68006"
                        y3="6.234991"
                        z3="3.790438"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.37415"
                        y3="1.606017"
                        z3="0.699058"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.130073"
                        y3="-1.135235"
                        z3="0.242306"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.938957"
                        y3="0.11967"
                        z3="-0.304053"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.345734"
                        y3="-1.872892"
                        z3="-1.701233"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.536914"
                        y3="-3.480053"
                        z3="-2.144759"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.482179"
                        y3="-4.755383"
                        z3="0.412165"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.012653"
                        y3="-4.650616"
                        z3="-3.064637"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.690912"
                        y3="-7.197035"
                        z3="0.188616"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.816249"
                        y3="-7.108366"
                        z3="-3.275132"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.544758"
                        y3="-8.388116"
                        z3="-1.652572"/>
               </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 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" 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 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" 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:-.331,1.3073,.8409;-1.0431,3.1822,-.165;-.0349,-3.2121,-1.2144;-2.0424,.156,3.4504;1.9795,3.442,-.9826;1.7238,4.2949,.2106;1.294,2.8389,.2357;1.2065,3.7035,-2.2517;3.3819,2.9389,-1.2322;2.8239,4.7589,1.0947;-.1399,2.5104,.2505;2.7652,4.8512,2.4239;1.5553,4.4831,3.2266;3.9368,5.3382,3.2218;-1.6538,.8212,.9507;-1.8805,-.3763,.0562;-1.8578,.4517,2.3558;-.8559,-1.2816,-.1788;-3.1395,-.5873,-.4865;-1.0941,-2.3946,-.9712;-3.3678,-1.7084,-1.2694;-2.3524,-2.6151,-1.5212;-.2253,-4.5615,-1.3228;-.9878,-5.2697,-.4022;.4211,-5.2185,-2.3587;-1.1002,-6.645,-.5304;.3081,-6.5962,-2.4688;-.4558,-7.3142,-1.5613;.8929,4.9874,.0946;1.9112,2.1714,.8254;1.0874,2.7877,-2.8336;.2181,4.117,-2.0698;1.756,4.416,-2.8696;3.3595,2.0203,-1.8204;3.96,3.6757,-1.7934;3.9214,2.7283,-.3089;3.7406,5.0654,.5988;1.2573,5.313,3.8714;.6973,4.2184,2.6132;1.7683,3.6395,3.8881;4.2512,4.5872,3.9509;4.7937,5.5734,2.5917;3.6801,6.235,3.7904;-2.3742,1.606,.6991;.1301,-1.1352,.2423;-3.939,.1197,-.3041;-4.3457,-1.8729,-1.7012;-2.5369,-3.4801,-2.1448;-1.4822,-4.7554,.4122;1.0127,-4.6506,-3.0646;-1.6909,-7.197,.1886;.8162,-7.1084,-3.2751;-.5448,-8.3881,-1.6526;</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">2408.9781190700 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">7.003e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.342 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">0.285 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.638 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="-0.33101939"
                                 y3="1.30727946"
                                 z3="0.84093506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.04307102"
                                 y3="3.18219963"
                                 z3="-0.16495963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0349191"
                                 y3="-3.21214055"
                                 z3="-1.21444186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.04242106"
                                 y3="0.15602082"
                                 z3="3.45039391">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.979513"
                                 y3="3.44203284"
                                 z3="-0.98254974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.7237757"
                                 y3="4.29487177"
                                 z3="0.2105689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.29401716"
                                 y3="2.83893694"
                                 z3="0.23567846">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.20654459"
                                 y3="3.70345667"
                                 z3="-2.25174909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.38190104"
                                 y3="2.93886852"
                                 z3="-1.23215755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.82391774"
                                 y3="4.75885747"
                                 z3="1.09467741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.13986973"
                                 y3="2.51037359"
                                 z3="0.25050111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.76522703"
                                 y3="4.85121737"
                                 z3="2.42389247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.55525869"
                                 y3="4.48314042"
                                 z3="3.22660294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.93683207"
                                 y3="5.33817032"
                                 z3="3.22177324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.65375196"
                                 y3="0.8211566"
                                 z3="0.95068951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.88052768"
                                 y3="-0.37630644"
                                 z3="0.0561691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.85783082"
                                 y3="0.4516818"
                                 z3="2.35576406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.85585501"
                                 y3="-1.28157011"
                                 z3="-0.1788241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.13953512"
                                 y3="-0.5872739"
                                 z3="-0.48654692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.09405189"
                                 y3="-2.39464316"
                                 z3="-0.97123742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.36783822"
                                 y3="-1.70835399"
                                 z3="-1.26937263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.3523724"
                                 y3="-2.61514718"
                                 z3="-1.52117602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.22534694"
                                 y3="-4.56148284"
                                 z3="-1.32283022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.98780639"
                                 y3="-5.26968846"
                                 z3="-0.40216007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.42111446"
                                 y3="-5.21853607"
                                 z3="-2.35868216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.10016176"
                                 y3="-6.64502237"
                                 z3="-0.5303792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.30811227"
                                 y3="-6.59623303"
                                 z3="-2.46881189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.45576242"
                                 y3="-7.31418692"
                                 z3="-1.56130172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.89291845"
                                 y3="4.98737541"
                                 z3="0.09457908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.91123282"
                                 y3="2.17143332"
                                 z3="0.82543596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.08737615"
                                 y3="2.78774632"
                                 z3="-2.83360159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.21810266"
                                 y3="4.11697401"
                                 z3="-2.06982241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.75598192"
                                 y3="4.41604043"
                                 z3="-2.8695904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.35953889"
                                 y3="2.02026673"
                                 z3="-1.82035164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.96002652"
                                 y3="3.67573093"
                                 z3="-1.79339529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.92142277"
                                 y3="2.72833461"
                                 z3="-0.30893924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.74064882"
                                 y3="5.06543046"
                                 z3="0.59883984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.25732306"
                                 y3="5.31303325"
                                 z3="3.87137856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.69731913"
                                 y3="4.2184065"
                                 z3="2.61320599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.76834021"
                                 y3="3.63952383"
                                 z3="3.88806641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.25116163"
                                 y3="4.58723587"
                                 z3="3.9508651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.79367468"
                                 y3="5.57336465"
                                 z3="2.59174353">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.68006036"
                                 y3="6.23499066"
                                 z3="3.79043835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.37415041"
                                 y3="1.60601738"
                                 z3="0.69905791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.13007308"
                                 y3="-1.13523538"
                                 z3="0.2423056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.93895682"
                                 y3="0.11966956"
                                 z3="-0.30405271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.34573384"
                                 y3="-1.8728922"
                                 z3="-1.70123341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.53691419"
                                 y3="-3.4800527"
                                 z3="-2.14475926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.48217883"
                                 y3="-4.75538348"
                                 z3="0.41216475">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.01265294"
                                 y3="-4.65061562"
                                 z3="-3.06463685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.69091185"
                                 y3="-7.19703533"
                                 z3="0.18861563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.81624901"
                                 y3="-7.10836638"
                                 z3="-3.27513173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.5447576"
                                 y3="-8.38811552"
                                 z3="-1.65257239">
                              <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 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" 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 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" 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:-.331,1.3073,.8409;-1.0431,3.1822,-.165;-.0349,-3.2121,-1.2144;-2.0424,.156,3.4504;1.9795,3.442,-.9825;1.7238,4.2949,.2106;1.294,2.8389,.2357;1.2065,3.7035,-2.2517;3.3819,2.9389,-1.2322;2.8239,4.7589,1.0947;-.1399,2.5104,.2505;2.7652,4.8512,2.4239;1.5553,4.4831,3.2266;3.9368,5.3382,3.2218;-1.6538,.8212,.9507;-1.8805,-.3763,.0562;-1.8578,.4517,2.3558;-.8559,-1.2816,-.1788;-3.1395,-.5873,-.4865;-1.0941,-2.3946,-.9712;-3.3678,-1.7084,-1.2694;-2.3524,-2.6151,-1.5212;-.2253,-4.5615,-1.3228;-.9878,-5.2697,-.4022;.4211,-5.2185,-2.3587;-1.1002,-6.645,-.5304;.3081,-6.5962,-2.4688;-.4558,-7.3142,-1.5613;.8929,4.9874,.0946;1.9112,2.1714,.8254;1.0874,2.7877,-2.8336;.2181,4.117,-2.0698;1.756,4.416,-2.8696;3.3595,2.0203,-1.8204;3.96,3.6757,-1.7934;3.9214,2.7283,-.3089;3.7406,5.0654,.5988;1.2573,5.313,3.8714;.6973,4.2184,2.6132;1.7683,3.6395,3.8881;4.2512,4.5872,3.9509;4.7937,5.5734,2.5917;3.6801,6.235,3.7904;-2.3742,1.606,.6991;.1301,-1.1352,.2423;-3.939,.1197,-.3041;-4.3457,-1.8729,-1.7012;-2.5369,-3.4801,-2.1448;-1.4822,-4.7554,.4122;1.0127,-4.6506,-3.0646;-1.6909,-7.197,.1886;.8162,-7.1084,-3.2751;-.5448,-8.3881,-1.6526;</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="-0.331019"
                        y3="1.307279"
                        z3="0.840935"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.043071"
                        y3="3.1822"
                        z3="-0.16496"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.034919"
                        y3="-3.212141"
                        z3="-1.214442"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.042421"
                        y3="0.156021"
                        z3="3.450394"/>
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                        id="a5"
                        x3="1.979513"
                        y3="3.442033"
                        z3="-0.98255"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.723776"
                        y3="4.294872"
                        z3="0.210569"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.294017"
                        y3="2.838937"
                        z3="0.235678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.206545"
                        y3="3.703457"
                        z3="-2.251749"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.381901"
                        y3="2.938869"
                        z3="-1.232158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.823918"
                        y3="4.758857"
                        z3="1.094677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.13987"
                        y3="2.510374"
                        z3="0.250501"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.765227"
                        y3="4.851217"
                        z3="2.423892"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.555259"
                        y3="4.48314"
                        z3="3.226603"/>
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                        id="a14"
                        x3="3.936832"
                        y3="5.33817"
                        z3="3.221773"/>
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                        id="a15"
                        x3="-1.653752"
                        y3="0.821157"
                        z3="0.95069"/>
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                        id="a16"
                        x3="-1.880528"
                        y3="-0.376306"
                        z3="0.056169"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.857831"
                        y3="0.451682"
                        z3="2.355764"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.855855"
                        y3="-1.28157"
                        z3="-0.178824"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.139535"
                        y3="-0.587274"
                        z3="-0.486547"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.094052"
                        y3="-2.394643"
                        z3="-0.971237"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.367838"
                        y3="-1.708354"
                        z3="-1.269373"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.352372"
                        y3="-2.615147"
                        z3="-1.521176"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.225347"
                        y3="-4.561483"
                        z3="-1.32283"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.987806"
                        y3="-5.269688"
                        z3="-0.40216"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.421114"
                        y3="-5.218536"
                        z3="-2.358682"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.100162"
                        y3="-6.645022"
                        z3="-0.530379"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.308112"
                        y3="-6.596233"
                        z3="-2.468812"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.455762"
                        y3="-7.314187"
                        z3="-1.561302"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.892918"
                        y3="4.987375"
                        z3="0.094579"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.911233"
                        y3="2.171433"
                        z3="0.825436"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.087376"
                        y3="2.787746"
                        z3="-2.833602"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.218103"
                        y3="4.116974"
                        z3="-2.069822"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.755982"
                        y3="4.41604"
                        z3="-2.86959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.359539"
                        y3="2.020267"
                        z3="-1.820352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.960027"
                        y3="3.675731"
                        z3="-1.793395"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.921423"
                        y3="2.728335"
                        z3="-0.308939"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.740649"
                        y3="5.06543"
                        z3="0.59884"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.257323"
                        y3="5.313033"
                        z3="3.871379"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.697319"
                        y3="4.218407"
                        z3="2.613206"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.76834"
                        y3="3.639524"
                        z3="3.888066"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.251162"
                        y3="4.587236"
                        z3="3.950865"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.793675"
                        y3="5.573365"
                        z3="2.591744"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.68006"
                        y3="6.234991"
                        z3="3.790438"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.37415"
                        y3="1.606017"
                        z3="0.699058"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.130073"
                        y3="-1.135235"
                        z3="0.242306"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.938957"
                        y3="0.11967"
                        z3="-0.304053"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.345734"
                        y3="-1.872892"
                        z3="-1.701233"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.536914"
                        y3="-3.480053"
                        z3="-2.144759"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.482179"
                        y3="-4.755383"
                        z3="0.412165"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.012653"
                        y3="-4.650616"
                        z3="-3.064637"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.690912"
                        y3="-7.197035"
                        z3="0.188616"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.816249"
                        y3="-7.108366"
                        z3="-3.275132"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.544758"
                        y3="-8.388116"
                        z3="-1.652572"/>
               </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 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" 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 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" 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:-.331,1.3073,.8409;-1.0431,3.1822,-.165;-.0349,-3.2121,-1.2144;-2.0424,.156,3.4504;1.9795,3.442,-.9826;1.7238,4.2949,.2106;1.294,2.8389,.2357;1.2065,3.7035,-2.2517;3.3819,2.9389,-1.2322;2.8239,4.7589,1.0947;-.1399,2.5104,.2505;2.7652,4.8512,2.4239;1.5553,4.4831,3.2266;3.9368,5.3382,3.2218;-1.6538,.8212,.9507;-1.8805,-.3763,.0562;-1.8578,.4517,2.3558;-.8559,-1.2816,-.1788;-3.1395,-.5873,-.4865;-1.0941,-2.3946,-.9712;-3.3678,-1.7084,-1.2694;-2.3524,-2.6151,-1.5212;-.2253,-4.5615,-1.3228;-.9878,-5.2697,-.4022;.4211,-5.2185,-2.3587;-1.1002,-6.645,-.5304;.3081,-6.5962,-2.4688;-.4558,-7.3142,-1.5613;.8929,4.9874,.0946;1.9112,2.1714,.8254;1.0874,2.7877,-2.8336;.2181,4.117,-2.0698;1.756,4.416,-2.8696;3.3595,2.0203,-1.8204;3.96,3.6757,-1.7934;3.9214,2.7283,-.3089;3.7406,5.0654,.5988;1.2573,5.313,3.8714;.6973,4.2184,2.6132;1.7683,3.6395,3.8881;4.2512,4.5872,3.9509;4.7937,5.5734,2.5917;3.6801,6.235,3.7904;-2.3742,1.606,.6991;.1301,-1.1352,.2423;-3.939,.1197,-.3041;-4.3457,-1.8729,-1.7012;-2.5369,-3.4801,-2.1448;-1.4822,-4.7554,.4122;1.0127,-4.6506,-3.0646;-1.6909,-7.197,.1886;.8162,-7.1084,-3.2751;-.5448,-8.3881,-1.6526;</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">-1210.08224368</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2408.97811907</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3619.06036275</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6428.91370529</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2809.85334254</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2414.84759313</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1204.76534945</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00441322</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">100.000028126344</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">100.000028126344</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">200.000056252688</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.588511686083</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1218"
                            units="nonsi:electronvolt">-525.1402 -524.7058 -523.2587 -392.6031 -283.5875 -282.8421 -281.8546 -281.6575 -280.8268 -280.6749 -280.5711 -280.2670 -280.2320 -280.1754 -280.1064 -280.1041 -280.0967 -280.0324 -280.0234 -279.9927 -279.9560 -279.9134 -279.8490 -279.5781 -279.4944 -279.4837 -279.4505 -279.3901 -34.0392 -33.1330 -31.5066 -28.1059 -27.6574 -27.3272 -26.8184 -25.4643 -25.3643 -24.4193 -23.8757 -23.6885 -23.3435 -23.2070 -22.3789 -22.0792 -22.0483 -21.0179 -20.7620 -20.1386 -19.9097 -19.2172 -18.9150 -18.4042 -18.2761 -17.5024 -17.3590 -17.1493 -16.7687 -16.4345 -16.3098 -16.1634 -16.0064 -15.7098 -15.6346 -15.3076 -15.1400 -15.0496 -14.8125 -14.6395 -14.5196 -14.4339 -14.2471 -14.1417 -13.9193 -13.7845 -13.5266 -13.3195 -13.2046 -13.2003 -13.1194 -13.1027 -12.8777 -12.7637 -12.7346 -12.6534 -12.6378 -12.3639 -12.3118 -12.1138 -11.9699 -11.8131 -11.7649 -11.3614 -10.8100 -10.5894 -10.3013 -9.8179 -9.6038 -9.5169 -8.9379 -8.6342 0.9036 1.2885 1.5596 1.7123 1.8650 2.5579 2.7255 2.9670 3.0727 3.4120 3.4720 3.5279 3.7107 3.8051 4.0801 4.1247 4.3093 4.4442 4.4712 4.6136 4.6449 4.8350 4.8426 4.9193 5.0171 5.0735 5.2590 5.3025 5.4887 5.6402 5.6649 5.8236 5.9480 5.9935 6.1377 6.1875 6.2531 6.2990 6.4206 6.5029 6.5741 6.6537 6.8248 6.9253 7.1403 7.3208 7.3885 7.4783 7.4934 7.5645 7.6445 7.7334 7.8549 7.9210 7.9361 8.0400 8.0883 8.1990 8.3629 8.4340 8.5169 8.5776 8.6715 8.7912 8.9455 9.0603 9.2714 9.3191 9.3705 9.5186 9.6422 9.6873 9.8265 9.9820 10.0577 10.2340 10.3185 10.3705 10.5060 10.5428 10.6381 10.6814 10.9248 11.0429 11.1420 11.1728 11.2230 11.2923 11.4845 11.6050 11.6792 11.7655 11.8064 11.8965 12.1128 12.1174 12.1863 12.3524 12.4430 12.5011 12.5546 12.6964 12.7922 12.9308 13.0433 13.1021 13.1365 13.2240 13.3795 13.3931 13.4838 13.5495 13.6323 13.7474 13.8620 13.8973 13.9207 13.9588 14.0371 14.1801 14.2726 14.3042 14.4532 14.5042 14.5200 14.6873 14.7765 14.8486 14.9056 14.9774 15.0504 15.1629 15.2375 15.2915 15.3518 15.3762 15.4750 15.5831 15.7042 15.7548 15.8820 15.9894 16.0959 16.1654 16.2094 16.3058 16.4674 16.5433 16.5989 16.6881 16.7441 16.8712 16.9299 17.0867 17.2003 17.3343 17.5072 17.6000 17.7246 17.8528 18.0882 18.2159 18.2854 18.4366 18.5050 18.6539 18.7247 19.0247 19.1107 19.2200 19.4059 19.4245 19.6811 19.7479 19.8003 20.0242 20.0852 20.2680 20.3074 20.3593 20.4733 20.5746 20.7261 20.8947 21.0925 21.1663 21.2773 21.2936 21.4011 21.5225 21.7241 21.8815 22.0049 22.0447 22.2008 22.3989 22.5941 22.7373 22.9338 23.0265 23.2396 23.3582 23.3699 23.6378 23.7606 23.9030 23.9267 24.0003 24.2564 24.3126 24.5135 24.7060 24.7798 24.8856 24.9280 25.1260 25.2475 25.4556 25.6029 25.7257 25.8762 26.0142 26.1836 26.3158 26.4979 26.8051 26.8507 26.9195 27.1074 27.1700 27.3105 27.3690 27.6589 27.6931 27.8501 28.0570 28.1244 28.2134 28.4308 28.4499 28.6222 28.7472 28.8093 28.9223 28.9686 29.0919 29.1648 29.2037 29.3852 29.5501 29.6586 29.6967 29.8161 29.9806 30.1049 30.3893 30.4318 30.5597 30.6479 30.7139 30.7406 31.2255 31.3149 31.3854 31.5207 31.5803 31.6497 31.8403 31.9850 32.0121 32.1132 32.2680 32.3760 32.5112 32.7258 32.7678 32.9159 33.0483 33.2162 33.3273 33.3839 33.4254 33.5114 33.6594 33.7750 34.1063 34.1714 34.2777 34.4770 34.7232 34.8277 34.9587 35.1105 35.1444 35.2866 35.3215 35.4313 35.4588 35.7001 35.8219 35.9961 36.1316 36.2140 36.3116 36.5640 36.7037 36.8083 36.9124 37.0844 37.1926 37.2574 37.4511 37.5209 37.7045 37.7516 37.9341 37.9612 38.0987 38.2680 38.3695 38.4562 38.5313 38.5738 38.7492 38.8459 38.9119 38.9735 39.0890 39.1067 39.2033 39.5890 39.6396 39.8083 39.8741 40.0446 40.1070 40.2718 40.3630 40.5270 40.6357 40.8080 40.9269 41.0720 41.1812 41.4215 41.5033 41.6035 41.6706 41.6989 41.8455 42.1897 42.2463 42.3258 42.3924 42.5172 42.5639 42.6359 42.9035 43.0015 43.1463 43.2510 43.3539 43.3992 43.4652 43.5408 43.6194 43.7588 43.8317 43.8587 44.1772 44.3427 44.4601 44.5157 44.7757 44.7769 45.0608 45.1534 45.2704 45.4299 45.5103 45.5982 45.7262 45.7659 45.8366 45.9611 46.1384 46.2860 46.4720 46.5532 46.7144 46.9358 47.0429 47.0991 47.2008 47.3551 47.5123 47.7827 47.8162 47.9120 47.9796 48.1868 48.3294 48.5105 48.5228 48.7537 48.9054 49.2698 49.4193 49.5642 49.6746 49.9196 50.0618 50.0770 50.3959 50.9705 51.1301 51.2481 51.4837 51.8681 51.9916 52.1995 52.2589 52.5401 52.6482 53.0782 53.1998 53.4471 53.7423 53.8806 54.2504 54.3377 54.7273 54.8867 55.0066 55.3387 55.3897 55.7203 55.8492 56.0158 56.2703 56.5637 56.7743 56.8269 56.9146 57.1824 57.4178 57.6615 57.9170 58.0908 58.2751 58.3742 58.7142 58.8469 59.0109 59.0841 59.4587 59.6488 59.9423 60.0171 60.4521 60.5618 60.6385 61.2430 61.7818 61.9046 61.9935 62.3305 62.3943 62.7224 62.8819 63.2212 63.5731 63.7079 63.8851 64.0565 64.3584 64.5431 64.7740 65.0460 65.2311 65.4369 65.8083 65.8440 65.9380 66.4223 66.5241 66.8825 67.0170 67.1212 67.3252 67.4834 67.7158 67.7496 68.0850 68.1668 68.6373 68.8539 69.1838 69.6716 69.7419 70.0524 70.2112 70.4640 70.6517 70.8586 70.9886 71.1492 71.3549 71.6850 71.8672 72.2228 72.2960 72.3884 72.6671 72.7734 73.0501 73.2400 73.4668 73.7034 73.8234 74.0284 74.2576 74.3894 74.5112 74.8855 74.9261 75.1233 75.3405 75.5923 75.6308 75.8388 76.0703 76.2488 76.2736 76.4231 76.7050 76.7595 77.0239 77.1927 77.3116 77.3611 77.5483 77.6211 77.8664 78.0379 78.0664 78.3348 78.4347 78.5412 78.5986 78.7496 78.8513 79.0130 79.1925 79.2415 79.2992 79.3716 79.4312 79.5448 79.7172 79.7700 79.8725 79.8791 80.2033 80.3441 80.5158 80.8165 80.8692 81.0843 81.2116 81.2629 81.4528 81.4601 81.6894 81.7536 81.8160 81.8762 82.0021 82.1721 82.2527 82.4776 82.5995 82.6637 82.7476 82.9228 83.0305 83.2045 83.3418 83.5279 83.7572 83.8182 83.8583 83.9962 84.1563 84.2521 84.3414 84.4155 84.7102 84.7856 84.8068 84.9482 85.0320 85.1451 85.3015 85.3622 85.4140 85.5413 85.6106 85.7357 85.7764 86.0199 86.1203 86.1347 86.3177 86.4192 86.4989 86.5341 86.6205 86.7434 86.7694 86.8567 87.2881 87.3830 87.4643 87.6983 87.7933 88.0364 88.1250 88.1555 88.3723 88.4672 88.6694 88.7134 88.8332 88.8511 88.9183 89.0975 89.1556 89.1917 89.3277 89.4428 89.6771 89.8009 89.8439 90.0436 90.0623 90.1556 90.3055 90.4933 90.7531 90.8416 91.0512 91.1264 91.2160 91.4842 91.5982 91.7168 91.8108 91.9036 92.1126 92.1685 92.3007 92.4224 92.4623 92.5157 92.6353 93.0047 93.0616 93.0832 93.1549 93.2327 93.3070 93.4231 93.4883 93.6055 93.6521 93.7683 93.9485 94.0088 94.0986 94.3581 94.4838 94.5023 94.8046 94.9348 95.0864 95.1337 95.2275 95.3148 95.4451 95.4961 95.8921 95.9790 96.0352 96.1139 96.3501 96.4683 96.6269 96.7725 96.8298 96.9370 97.0757 97.1929 97.2385 97.2679 97.4810 97.5525 97.7641 97.8810 97.9686 98.0312 98.1818 98.3176 98.4234 98.6677 98.7705 98.8877 99.1391 99.1679 99.2600 99.3220 99.5001 99.5304 99.7622 99.7945 99.9918 100.1407 100.4076 100.5490 100.7345 100.9087 101.2332 101.2838 101.4721 101.7301 101.8065 101.9571 102.0297 102.3616 102.4686 102.6650 102.7693 103.0177 103.1638 103.2316 103.3685 103.7714 103.8406 104.0197 104.1075 104.3006 104.5217 104.7019 104.8917 105.1872 105.2829 105.3646 105.4601 105.5169 105.6690 105.7071 105.8312 105.9005 106.1470 106.2185 106.3018 106.3546 106.5224 106.6122 106.8021 106.9113 107.0354 107.1952 107.2893 107.3676 107.7109 107.8165 107.9885 108.1619 108.2719 108.3375 108.5390 108.6519 108.8287 109.0273 109.1169 109.1559 109.2628 109.3704 109.5310 109.6529 109.8366 109.8922 109.9715 110.3642 110.5243 110.5781 110.7613 110.9328 110.9564 111.0765 111.2174 111.3217 111.4644 111.6052 111.7221 112.0245 112.0875 112.2010 112.3733 112.5950 112.7366 112.9210 113.1135 113.1840 113.4401 113.5484 113.7049 114.0887 114.1500 114.3109 114.3436 114.5184 114.5499 114.7489 114.7787 114.9652 115.1454 115.2944 115.4452 115.5052 115.6387 115.7304 115.9456 115.9704 116.1696 116.4121 116.4673 116.6467 116.6844 116.8363 116.9238 117.0318 117.1438 117.3112 117.4809 117.5542 117.6482 117.8049 117.8884 117.9300 118.0235 118.0963 118.2729 118.4282 118.4606 118.6793 118.9441 119.0305 119.1840 119.4214 119.5352 119.6390 119.7875 119.8372 120.0695 120.2809 120.3758 120.4634 120.5641 120.6538 120.8375 120.9976 121.3078 121.3855 121.7714 121.8671 122.0730 122.2007 122.2769 122.7616 122.8201 123.0054 123.2523 123.3604 123.5369 123.7608 124.1733 124.7166 124.8433 125.1038 125.2217 125.2748 125.5793 125.9137 126.1721 126.3752 126.4430 126.6825 126.9532 127.2495 127.5907 127.7504 127.9456 128.1202 128.4194 128.5519 128.7508 128.8722 128.9150 129.1231 129.3073 129.4952 129.6610 129.7567 129.8895 130.0766 130.1875 130.1916 130.3811 130.4845 130.6582 130.8022 130.9522 131.1660 131.2958 131.4776 131.6106 132.0245 132.0414 132.1615 132.3841 132.8238 132.8719 133.0694 133.1898 133.4654 133.6451 134.1511 134.4722 134.6646 134.7274 134.8084 135.0645 135.3048 135.6501 135.7514 135.9584 136.4837 136.6986 137.3274 137.7597 137.9198 138.1508 138.2741 138.4359 138.6952 138.9178 139.0740 139.7423 140.0661 140.1226 140.5062 140.7543 141.0430 141.1220 141.2371 141.4390 141.4683 142.0174 142.4427 142.7287 142.7610 143.2846 143.4208 143.7541 144.0310 144.0882 144.2713 144.3607 144.4902 144.8139 144.8602 145.0902 145.2391 145.2651 145.4093 145.6142 145.9006 146.0473 146.1718 146.5143 146.6418 146.7992 147.0429 147.2927 147.6071 147.7273 147.8149 148.0366 148.1061 148.1216 148.4360 148.7450 148.7676 149.0267 149.3363 149.5582 149.6340 149.9316 149.9764 150.2405 150.4838 150.6552 150.9823 151.0894 151.2365 151.4463 152.1299 152.2173 152.4418 152.7228 152.9091 153.4464 153.9546 154.3929 154.4760 154.6367 154.7727 155.4802 155.7032 155.9624 156.4142 156.5209 157.0047 157.1866 157.2601 157.3838 157.5559 157.6940 157.8129 158.6831 158.9717 159.2006 159.2775 159.4757 159.6470 159.9974 160.1853 160.3756 160.8459 161.3985 161.6876 161.7925 162.7477 164.3025 164.4093 165.0113 165.9944 167.0516 168.1668 169.0222 169.6852 172.2813 172.7486 172.9960 173.2794 174.3548 176.1552 177.6010 178.1455 179.2534 180.8080 183.1051 184.8555 185.0614 186.7811 187.3104 188.8011 189.9130 192.1113 193.0291 194.7401 195.8096 196.5335 198.4666 202.0062 204.5359 206.3823 207.0773 617.9038 620.1864 620.8962 625.7410 631.1332 631.2457 631.6596 632.5579 633.7589 634.2905 635.1687 636.5350 636.7152 637.6151 639.1207 641.7596 642.2453 642.7312 644.6576 647.7536 650.4214 651.3390 657.3856 658.1066 876.6761 1200.8743 1212.7018 1214.9219</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">-0.284502 -0.378521 -0.297413 -0.004253 0.129805 -0.022737 -0.134742 -0.257001 -0.271404 -0.237674 0.344615 -0.008398 -0.220653 -0.209998 0.318572 0.067300 -0.256589 -0.197772 -0.164706 0.189463 -0.110903 -0.141599 0.221614 -0.148955 -0.200431 -0.119311 -0.096277 -0.138071 0.108623 0.090752 0.088562 0.101227 0.084984 0.093388 0.091266 0.087776 0.094143 0.091489 0.079958 0.094168 0.086106 0.078822 0.088585 0.125835 0.122898 0.111937 0.129404 0.135575 0.137643 0.125639 0.129119 0.125879 0.126765</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">8.2845 8.3785 8.2974 7.0043 5.8702 6.0227 6.1347 6.2570 6.2714 6.2377 5.6554 6.0084 6.2207 6.2100 5.6814 5.9327 6.2566 6.1978 6.1647 5.8105 6.1109 6.1416 5.7784 6.1490 6.2004 6.1193 6.0963 6.1381 0.8914 0.9092 0.9114 0.8988 0.9150 0.9066 0.9087 0.9122 0.9059 0.9085 0.9200 0.9058 0.9139 0.9212 0.9114 0.8742 0.8771 0.8881 0.8706 0.8644 0.8624 0.8744 0.8709 0.8741 0.8732</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">-0.2845 -0.3785 -0.2974 -0.0043 0.1298 -0.0227 -0.1347 -0.2570 -0.2714 -0.2377 0.3446 -0.0084 -0.2207 -0.2100 0.3186 0.0673 -0.2566 -0.1978 -0.1647 0.1895 -0.1109 -0.1416 0.2216 -0.1490 -0.2004 -0.1193 -0.0963 -0.1381 0.1086 0.0908 0.0886 0.1012 0.0850 0.0934 0.0913 0.0878 0.0941 0.0915 0.0800 0.0942 0.0861 0.0788 0.0886 0.1258 0.1229 0.1119 0.1294 0.1356 0.1376 0.1256 0.1291 0.1259 0.1268</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.0932 2.1298 2.1054 3.1209 3.7305 3.8376 3.8267 3.9051 3.9122 3.8907 4.1902 3.7412 3.9410 3.9419 3.7590 3.7455 4.0314 4.0652 4.0259 3.8982 3.9636 3.9394 3.8196 3.9410 4.0336 3.9482 3.9382 3.9557 1.0221 1.0301 1.0017 1.0196 1.0024 1.0064 1.0017 1.0042 1.0100 1.0021 1.0165 1.0012 0.9993 1.0097 0.9992 1.0411 1.0339 1.0115 1.0014 1.0025 1.0023 1.0133 0.9997 0.9990 1.0001</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.0932 2.1298 2.1054 3.1209 3.7305 3.8376 3.8267 3.9051 3.9122 3.8907 4.1902 3.7412 3.9410 3.9419 3.7590 3.7455 4.0314 4.0652 4.0259 3.8982 3.9636 3.9394 3.8196 3.9410 4.0336 3.9482 3.9382 3.9557 1.0221 1.0301 1.0017 1.0196 1.0024 1.0064 1.0017 1.0042 1.0100 1.0021 1.0165 1.0012 0.9993 1.0097 0.9992 1.0411 1.0339 1.0115 1.0014 1.0025 1.0023 1.0133 0.9997 0.9990 1.0001</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">1.1145 0.8274 1.9575 0.9853 0.9373 3.0563 0.9641 0.8555 0.9589 0.9260 0.8959 0.9589 1.0063 1.0173 1.0231 0.9925 0.9845 0.9899 0.9909 0.9971 0.9924 1.8603 0.9986 0.9628 0.9653 0.9853 0.9978 0.9850 0.9821 0.9976 0.9847 0.9133 0.9277 0.9984 1.4005 1.3921 1.4461 0.9556 1.4574 0.9694 1.3733 1.4340 0.9702 0.9597 1.3747 1.4235 1.4337 0.9621 1.4399 0.9713 1.4315 0.9716 1.4279 0.9746 0.9767</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">-0.024527689</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1210.106771371675</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">21.00115 -20.40183 0.59931 23.30472 -23.59659 -0.29187 0.10265 -1.27979 -1.17714</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.35279</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.43851</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
