<?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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 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="49">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 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="-0.005555"
                        y3="1.954976"
                        z3="0.371835"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.052972"
                        y3="1.733939"
                        z3="-1.591687"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.602691"
                        y3="-2.318466"
                        z3="0.64853"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.007558"
                        y3="4.524323"
                        z3="0.89559"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.115236"
                        y3="0.062277"
                        z3="0.1095"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.64874"
                        y3="1.455288"
                        z3="0.189346"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.169298"
                        y3="1.207779"
                        z3="0.479815"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.988521"
                        y3="-0.647551"
                        z3="-1.218273"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.392476"
                        y3="-0.92622"
                        z3="1.221331"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.47321"
                        y3="1.879939"
                        z3="1.385471"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.084332"
                        y3="2.195979"
                        z3="-1.053424"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.076235"
                        y3="1.645736"
                        z3="-0.389892"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.207915"
                        y3="2.32367"
                        z3="-0.269606"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.25975"
                        y3="1.234643"
                        z3="-0.165091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.656004"
                        y3="3.553792"
                        z3="0.388792"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.905768"
                        y3="-0.052613"
                        z3="0.208431"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.578866"
                        y3="1.536558"
                        z3="-0.48503"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.885066"
                        y3="-1.039629"
                        z3="0.250539"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.54396"
                        y3="0.54492"
                        z3="-0.418473"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.204853"
                        y3="-0.749691"
                        z3="-0.056343"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.392735"
                        y3="-2.877861"
                        z3="0.306589"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.923147"
                        y3="-2.841434"
                        z3="-1.000484"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.68201"
                        y3="-3.530661"
                        z3="1.301502"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.276935"
                        y3="-3.4665"
                        z3="-1.304305"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.513846"
                        y3="-4.159793"
                        z3="0.980869"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.000117"
                        y3="-4.125993"
                        z3="-0.318374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.908875"
                        y3="1.246092"
                        z3="1.531385"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.851715"
                        y3="0.001358"
                        z3="-2.076956"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.893148"
                        y3="-1.232159"
                        z3="-1.396329"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.15157"
                        y3="-1.347624"
                        z3="-1.1955"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.37246"
                        y3="-0.481181"
                        z3="2.213939"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.644799"
                        y3="-1.7223"
                        z3="1.207067"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.370043"
                        y3="-1.392159"
                        z3="1.082651"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.465872"
                        y3="2.967316"
                        z3="1.478774"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.113009"
                        y3="1.472671"
                        z3="2.32788"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.512206"
                        y3="1.567907"
                        z3="1.261908"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.557318"
                        y3="1.92013"
                        z3="-1.961073"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.960053"
                        y3="3.271103"
                        z3="-0.914743"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.146599"
                        y3="2.012426"
                        z3="-1.225457"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.038532"
                        y3="2.564387"
                        z3="-1.324711"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.886065"
                        y3="-0.298215"
                        z3="0.473753"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.85956"
                        y3="2.539259"
                        z3="-0.782632"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.571766"
                        y3="0.77934"
                        z3="-0.660158"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.95657"
                        y3="-1.527057"
                        z3="-0.009817"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.485906"
                        y3="-2.337784"
                        z3="-1.776412"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.062323"
                        y3="-3.551068"
                        z3="2.31471"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.644034"
                        y3="-3.441112"
                        z3="-2.321807"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.068355"
                        y3="-4.672799"
                        z3="1.755438"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.934263"
                        y3="-4.613132"
                        z3="-0.563729"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.0056,1.955,.3718;1.053,1.7339,-1.5917;-2.6027,-2.3185,.6485;-2.0076,4.5243,.8956;3.1152,.0623,.1095;3.6487,1.4553,.1893;2.1693,1.2078,.4798;2.9885,-.6476,-1.2183;3.3925,-.9262,1.2213;4.4732,1.8799,1.3855;4.0843,2.196,-1.0534;1.0762,1.6457,-.3899;-1.2079,2.3237,-.2696;-2.2597,1.2346,-.1651;-1.656,3.5538,.3888;-1.9058,-.0526,.2084;-3.5789,1.5366,-.485;-2.8851,-1.0396,.2505;-4.544,.5449,-.4185;-4.2049,-.7497,-.0563;-1.3927,-2.8779,.3066;-.9231,-2.8414,-1.0005;-.682,-3.5307,1.3015;.2769,-3.4665,-1.3043;.5138,-4.1598,.9809;1.0001,-4.126,-.3184;1.9089,1.2461,1.5314;2.8517,.0014,-2.077;3.8931,-1.2322,-1.3963;2.1516,-1.3476,-1.1955;3.3725,-.4812,2.2139;2.6448,-1.7223,1.2071;4.37,-1.3922,1.0827;4.4659,2.9673,1.4788;4.113,1.4727,2.3279;5.5122,1.5679,1.2619;3.5573,1.9201,-1.9611;3.9601,3.2711,-.9147;5.1466,2.0124,-1.2255;-1.0385,2.5644,-1.3247;-.8861,-.2982,.4738;-3.8596,2.5393,-.7826;-5.5718,.7793,-.6602;-4.9566,-1.5271,-.0098;-1.4859,-2.3378,-1.7764;-1.0623,-3.5511,2.3147;.644,-3.4411,-2.3218;1.0684,-4.6728,1.7554;1.9343,-4.6131,-.5637;</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">1527</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">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1128</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2307.9245124517 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.206e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.336 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">0.242 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.590 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="-0.00555477"
                                 y3="1.95497635"
                                 z3="0.3718352">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.05297152"
                                 y3="1.73393921"
                                 z3="-1.59168691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.60269078"
                                 y3="-2.31846641"
                                 z3="0.64852992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.00755773"
                                 y3="4.5243232"
                                 z3="0.89559003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.11523559"
                                 y3="0.06227675"
                                 z3="0.10950024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.64873966"
                                 y3="1.4552883"
                                 z3="0.18934617">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.16929825"
                                 y3="1.20777928"
                                 z3="0.47981483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.98852063"
                                 y3="-0.64755117"
                                 z3="-1.21827294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.39247637"
                                 y3="-0.9262204"
                                 z3="1.22133123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.47320951"
                                 y3="1.87993946"
                                 z3="1.38547118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.08433199"
                                 y3="2.1959793"
                                 z3="-1.05342359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.07623526"
                                 y3="1.64573635"
                                 z3="-0.38989221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.20791465"
                                 y3="2.32366979"
                                 z3="-0.26960585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.25974982"
                                 y3="1.23464324"
                                 z3="-0.16509114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.65600396"
                                 y3="3.55379195"
                                 z3="0.38879184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.90576829"
                                 y3="-0.05261314"
                                 z3="0.20843119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.57886566"
                                 y3="1.53655754"
                                 z3="-0.48503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.88506613"
                                 y3="-1.0396293"
                                 z3="0.25053933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.54395951"
                                 y3="0.54491967"
                                 z3="-0.41847291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.20485344"
                                 y3="-0.74969093"
                                 z3="-0.05634281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.39273458"
                                 y3="-2.87786082"
                                 z3="0.30658871">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.92314722"
                                 y3="-2.84143413"
                                 z3="-1.00048445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.68201017"
                                 y3="-3.53066065"
                                 z3="1.30150227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.27693531"
                                 y3="-3.46650004"
                                 z3="-1.30430467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.5138458"
                                 y3="-4.15979327"
                                 z3="0.98086911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.00011731"
                                 y3="-4.12599285"
                                 z3="-0.3183743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.90887528"
                                 y3="1.2460925"
                                 z3="1.53138486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.85171482"
                                 y3="0.00135848"
                                 z3="-2.07695581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.89314789"
                                 y3="-1.23215939"
                                 z3="-1.39632927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.15157012"
                                 y3="-1.34762445"
                                 z3="-1.19549981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.37246033"
                                 y3="-0.48118121"
                                 z3="2.21393882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.64479919"
                                 y3="-1.72229983"
                                 z3="1.20706675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.37004319"
                                 y3="-1.39215863"
                                 z3="1.08265055">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.46587245"
                                 y3="2.96731615"
                                 z3="1.47877405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.11300894"
                                 y3="1.47267059"
                                 z3="2.32788026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.51220564"
                                 y3="1.56790694"
                                 z3="1.26190751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.55731792"
                                 y3="1.92013048"
                                 z3="-1.96107329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.96005266"
                                 y3="3.2711026"
                                 z3="-0.91474281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.1465991"
                                 y3="2.01242591"
                                 z3="-1.22545722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.03853162"
                                 y3="2.5643874"
                                 z3="-1.3247115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.88606548"
                                 y3="-0.29821505"
                                 z3="0.47375263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.85956023"
                                 y3="2.53925903"
                                 z3="-0.7826318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.57176569"
                                 y3="0.77933978"
                                 z3="-0.66015793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.95657033"
                                 y3="-1.52705715"
                                 z3="-0.00981673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.48590634"
                                 y3="-2.33778385"
                                 z3="-1.77641178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.06232252"
                                 y3="-3.55106795"
                                 z3="2.31471017">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.64403438"
                                 y3="-3.44111235"
                                 z3="-2.32180688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.06835458"
                                 y3="-4.67279893"
                                 z3="1.75543845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.93426324"
                                 y3="-4.61313247"
                                 z3="-0.56372944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO3">
                           <atomArray count="22 23 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.0056,1.955,.3718;1.053,1.7339,-1.5917;-2.6027,-2.3185,.6485;-2.0076,4.5243,.8956;3.1152,.0623,.1095;3.6487,1.4553,.1893;2.1693,1.2078,.4798;2.9885,-.6476,-1.2183;3.3925,-.9262,1.2213;4.4732,1.8799,1.3855;4.0843,2.196,-1.0534;1.0762,1.6457,-.3899;-1.2079,2.3237,-.2696;-2.2597,1.2346,-.1651;-1.656,3.5538,.3888;-1.9058,-.0526,.2084;-3.5789,1.5366,-.485;-2.8851,-1.0396,.2505;-4.544,.5449,-.4185;-4.2049,-.7497,-.0563;-1.3927,-2.8779,.3066;-.9231,-2.8414,-1.0005;-.682,-3.5307,1.3015;.2769,-3.4665,-1.3043;.5138,-4.1598,.9809;1.0001,-4.126,-.3184;1.9089,1.2461,1.5314;2.8517,.0014,-2.077;3.8931,-1.2322,-1.3963;2.1516,-1.3476,-1.1955;3.3725,-.4812,2.2139;2.6448,-1.7223,1.2071;4.37,-1.3922,1.0827;4.4659,2.9673,1.4788;4.113,1.4727,2.3279;5.5122,1.5679,1.2619;3.5573,1.9201,-1.9611;3.9601,3.2711,-.9147;5.1466,2.0124,-1.2255;-1.0385,2.5644,-1.3247;-.8861,-.2982,.4738;-3.8596,2.5393,-.7826;-5.5718,.7793,-.6602;-4.9566,-1.5271,-.0098;-1.4859,-2.3378,-1.7764;-1.0623,-3.5511,2.3147;.644,-3.4411,-2.3218;1.0684,-4.6728,1.7554;1.9343,-4.6131,-.5637;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.005555"
                        y3="1.954976"
                        z3="0.371835"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.052972"
                        y3="1.733939"
                        z3="-1.591687"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.602691"
                        y3="-2.318466"
                        z3="0.64853"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.007558"
                        y3="4.524323"
                        z3="0.89559"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.115236"
                        y3="0.062277"
                        z3="0.1095"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.64874"
                        y3="1.455288"
                        z3="0.189346"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.169298"
                        y3="1.207779"
                        z3="0.479815"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.988521"
                        y3="-0.647551"
                        z3="-1.218273"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.392476"
                        y3="-0.92622"
                        z3="1.221331"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.47321"
                        y3="1.879939"
                        z3="1.385471"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.084332"
                        y3="2.195979"
                        z3="-1.053424"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.076235"
                        y3="1.645736"
                        z3="-0.389892"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.207915"
                        y3="2.32367"
                        z3="-0.269606"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.25975"
                        y3="1.234643"
                        z3="-0.165091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.656004"
                        y3="3.553792"
                        z3="0.388792"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.905768"
                        y3="-0.052613"
                        z3="0.208431"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.578866"
                        y3="1.536558"
                        z3="-0.48503"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.885066"
                        y3="-1.039629"
                        z3="0.250539"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.54396"
                        y3="0.54492"
                        z3="-0.418473"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.204853"
                        y3="-0.749691"
                        z3="-0.056343"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.392735"
                        y3="-2.877861"
                        z3="0.306589"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.923147"
                        y3="-2.841434"
                        z3="-1.000484"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.68201"
                        y3="-3.530661"
                        z3="1.301502"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.276935"
                        y3="-3.4665"
                        z3="-1.304305"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.513846"
                        y3="-4.159793"
                        z3="0.980869"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.000117"
                        y3="-4.125993"
                        z3="-0.318374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.908875"
                        y3="1.246092"
                        z3="1.531385"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.851715"
                        y3="0.001358"
                        z3="-2.076956"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.893148"
                        y3="-1.232159"
                        z3="-1.396329"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.15157"
                        y3="-1.347624"
                        z3="-1.1955"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.37246"
                        y3="-0.481181"
                        z3="2.213939"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.644799"
                        y3="-1.7223"
                        z3="1.207067"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.370043"
                        y3="-1.392159"
                        z3="1.082651"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.465872"
                        y3="2.967316"
                        z3="1.478774"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.113009"
                        y3="1.472671"
                        z3="2.32788"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.512206"
                        y3="1.567907"
                        z3="1.261908"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.557318"
                        y3="1.92013"
                        z3="-1.961073"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.960053"
                        y3="3.271103"
                        z3="-0.914743"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.146599"
                        y3="2.012426"
                        z3="-1.225457"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.038532"
                        y3="2.564387"
                        z3="-1.324711"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.886065"
                        y3="-0.298215"
                        z3="0.473753"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.85956"
                        y3="2.539259"
                        z3="-0.782632"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.571766"
                        y3="0.77934"
                        z3="-0.660158"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.95657"
                        y3="-1.527057"
                        z3="-0.009817"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.485906"
                        y3="-2.337784"
                        z3="-1.776412"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.062323"
                        y3="-3.551068"
                        z3="2.31471"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.644034"
                        y3="-3.441112"
                        z3="-2.321807"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.068355"
                        y3="-4.672799"
                        z3="1.755438"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.934263"
                        y3="-4.613132"
                        z3="-0.563729"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.0056,1.955,.3718;1.053,1.7339,-1.5917;-2.6027,-2.3185,.6485;-2.0076,4.5243,.8956;3.1152,.0623,.1095;3.6487,1.4553,.1893;2.1693,1.2078,.4798;2.9885,-.6476,-1.2183;3.3925,-.9262,1.2213;4.4732,1.8799,1.3855;4.0843,2.196,-1.0534;1.0762,1.6457,-.3899;-1.2079,2.3237,-.2696;-2.2597,1.2346,-.1651;-1.656,3.5538,.3888;-1.9058,-.0526,.2084;-3.5789,1.5366,-.485;-2.8851,-1.0396,.2505;-4.544,.5449,-.4185;-4.2049,-.7497,-.0563;-1.3927,-2.8779,.3066;-.9231,-2.8414,-1.0005;-.682,-3.5307,1.3015;.2769,-3.4665,-1.3043;.5138,-4.1598,.9809;1.0001,-4.126,-.3184;1.9089,1.2461,1.5314;2.8517,.0014,-2.077;3.8931,-1.2322,-1.3963;2.1516,-1.3476,-1.1955;3.3725,-.4812,2.2139;2.6448,-1.7223,1.2071;4.37,-1.3922,1.0827;4.4659,2.9673,1.4788;4.113,1.4727,2.3279;5.5122,1.5679,1.2619;3.5573,1.9201,-1.9611;3.9601,3.2711,-.9147;5.1466,2.0124,-1.2255;-1.0385,2.5644,-1.3247;-.8861,-.2982,.4738;-3.8596,2.5393,-.7826;-5.5718,.7793,-.6602;-4.9566,-1.5271,-.0098;-1.4859,-2.3378,-1.7764;-1.0623,-3.5511,2.3147;.644,-3.4411,-2.3218;1.0684,-4.6728,1.7554;1.9343,-4.6131,-.5637;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2904</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2476.3168</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1426.1545</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1132.68340785</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2307.92451245</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3440.60792030</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6124.34758779</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2683.73966749</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03151478</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.32412285</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.64071501</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447190</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000048737963</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000048737963</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000097475926</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.660146710441</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1128">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127</array>
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                            dictRef="cc:energy"
                            size="1128"
                            units="nonsi:electronvolt">-525.1073 -524.6357 -523.3417 -392.9298 -283.6690 -282.7833 -281.6915 -281.5289 -281.2832 -280.6008 -280.2724 -280.2609 -279.9757 -279.9539 -279.9432 -279.8394 -279.8316 -279.8243 -279.8044 -279.7866 -279.7528 -279.6564 -279.1351 -279.1340 -279.1155 -279.1016 -33.9964 -32.9307 -31.5138 -28.4473 -27.4176 -27.1555 -26.6706 -25.3493 -24.1023 -23.7042 -23.6817 -23.6419 -23.0956 -22.5255 -22.1273 -21.2978 -20.8924 -20.3985 -19.8678 -19.6688 -19.1118 -18.6610 -18.1431 -17.3672 -17.0131 -16.9223 -16.7918 -16.1521 -16.0834 -15.9174 -15.8111 -15.7089 -15.4959 -15.1001 -14.8369 -14.7888 -14.5328 -14.3147 -14.0603 -14.0118 -13.9041 -13.6495 -13.4768 -13.3547 -13.2305 -13.1549 -12.9651 -12.8335 -12.7948 -12.7442 -12.6450 -12.5669 -12.5470 -12.4327 -12.3986 -12.2005 -11.9730 -11.6434 -11.4230 -11.2869 -10.6499 -9.9439 -9.8118 -9.6979 -9.4301 -9.3611 -8.5429 1.2163 1.4208 1.7579 1.8576 1.9603 2.3483 2.8382 3.0510 3.6596 3.7355 3.9129 4.2047 4.3076 4.3805 4.4687 4.6244 4.7054 4.9030 5.0091 5.1134 5.2624 5.2752 5.2969 5.5587 5.6724 5.7571 5.9180 6.0009 6.1173 6.2044 6.2391 6.4142 6.4609 6.5456 6.7140 6.8529 6.9013 6.9580 7.1093 7.1990 7.3334 7.3923 7.5561 7.6483 7.7154 7.7855 7.8451 8.0109 8.0621 8.1010 8.2209 8.3909 8.4682 8.5825 8.6229 8.6952 8.8373 8.9535 9.0471 9.1719 9.1863 9.3116 9.3798 9.6270 9.9317 10.0078 10.3016 10.3216 10.5153 10.5384 10.6928 10.8267 10.9798 11.0713 11.1250 11.2190 11.3248 11.3747 11.4952 11.6104 11.6297 11.7855 11.8052 11.9691 12.1140 12.3144 12.3770 12.4419 12.6120 12.7177 12.8024 12.8619 12.9290 13.1292 13.1866 13.3065 13.3703 13.4511 13.6258 13.7518 13.8321 13.8682 13.9187 14.0344 14.1185 14.1648 14.2325 14.2797 14.3061 14.4402 14.5044 14.6782 14.7442 14.8479 14.9302 14.9574 15.0440 15.1321 15.1893 15.3177 15.4005 15.5142 15.5998 15.6742 15.8637 15.9148 15.9899 16.0941 16.1944 16.2850 16.4140 16.4984 16.6099 16.6462 16.7503 16.8400 17.0079 17.0745 17.1070 17.3839 17.4797 17.5223 17.6888 17.8490 17.9358 18.1462 18.3084 18.4651 18.6396 18.7200 18.9704 19.0226 19.2467 19.3604 19.7164 19.7602 19.8661 20.1013 20.1920 20.2577 20.2691 20.5420 20.6094 20.7687 20.8865 20.9149 21.2044 21.2503 21.3423 21.4817 21.5941 21.7469 21.8155 22.0460 22.1656 22.2609 22.4643 22.5969 22.8664 22.9315 22.9730 23.2337 23.4655 23.5327 23.6927 23.8601 23.9578 24.0252 24.1924 24.3847 24.4504 24.5061 24.7002 24.7765 24.9705 25.1698 25.2166 25.3134 25.5135 25.7068 25.8470 25.8724 26.1395 26.3310 26.4207 26.6937 26.8014 26.8823 27.0006 27.1415 27.2766 27.4397 27.4750 27.8028 27.8915 27.9807 28.1499 28.1966 28.4339 28.5557 28.7534 28.9155 29.0366 29.2692 29.2915 29.3948 29.4438 29.7757 29.8601 30.0383 30.1171 30.3341 30.4851 30.5175 30.7434 30.8113 30.9323 31.0414 31.1021 31.3223 31.5283 31.6072 31.7305 31.9207 32.0894 32.1911 32.2451 32.3397 32.5883 32.7362 32.7892 32.9616 33.0341 33.2350 33.3735 33.4669 33.7199 33.8545 33.9379 34.1320 34.1542 34.3403 34.4982 34.6769 34.8240 35.1009 35.1247 35.3276 35.4786 35.6548 35.7716 35.8613 36.0777 36.1730 36.2563 36.3508 36.5050 36.5761 36.7324 36.9667 37.1080 37.2211 37.3181 37.4216 37.5138 37.7221 37.8326 37.8792 37.9299 38.0870 38.1792 38.2744 38.4592 38.5377 38.7097 38.8089 38.8994 38.9953 39.2544 39.3220 39.4421 39.5959 39.6859 39.7611 39.8404 39.9979 40.1414 40.2432 40.3917 40.5522 40.6769 40.7996 40.9777 41.0268 41.2443 41.4427 41.5927 41.6584 41.8681 42.0864 42.1191 42.3658 42.4610 42.6431 42.7190 42.9853 43.0666 43.0825 43.4528 43.4894 43.6288 43.6450 43.9082 44.0556 44.2087 44.3939 44.5061 44.6472 44.8268 44.9267 45.0479 45.2134 45.4188 45.5276 45.6657 45.7532 45.8773 45.9791 46.0690 46.2560 46.3656 46.4460 46.5438 46.7183 46.8803 46.9796 47.0384 47.1780 47.3750 47.6284 47.8296 47.9627 48.0325 48.3024 48.3315 48.4836 48.5446 48.7596 48.8922 49.0507 49.1707 49.3166 49.6627 49.8012 50.1207 50.2761 50.4178 50.5474 50.8363 51.0515 51.1002 51.1907 51.4294 51.6492 51.6742 52.1679 52.4202 52.5196 52.8083 52.9995 53.2155 53.4105 53.5788 53.8723 54.0268 54.2519 54.4034 54.8467 54.9543 55.3569 55.6358 55.8827 56.1790 56.2543 56.3533 56.5205 56.7976 56.8725 57.2008 57.4713 57.6501 58.0741 58.1037 58.2541 58.4910 58.5957 58.8636 59.1447 59.2913 59.8747 60.1740 60.3999 60.6156 60.8839 60.9199 61.1134 61.5402 62.1255 62.2003 62.6176 63.0373 63.2350 63.4683 63.6678 63.8100 64.0638 64.2726 64.4224 64.6670 64.9125 65.1403 65.2910 65.3859 65.6234 65.8279 65.9949 66.1673 66.3165 66.4364 66.5584 66.9242 67.6110 67.7122 67.9013 68.0506 68.1143 68.3115 68.4778 68.9818 69.1081 69.4118 69.9445 70.1844 70.7158 71.0059 71.5461 71.7373 72.0472 72.1775 72.2594 72.3505 72.6264 72.7684 73.2857 73.4034 73.6677 73.8677 74.0036 74.1632 74.3462 74.4255 74.6268 74.7801 75.1586 75.1839 75.2641 75.5640 75.6793 76.1462 76.2154 76.2916 76.4990 76.5854 76.7943 76.8254 77.2062 77.4201 77.5190 77.6556 77.6905 77.8071 77.9565 78.0249 78.1966 78.4130 78.6634 78.7068 78.8935 78.9290 79.1601 79.1979 79.4299 79.4777 79.5617 79.7738 79.8319 79.9181 80.1538 80.3581 80.5374 80.6195 80.7592 81.0143 81.2212 81.3485 81.4422 81.5350 81.6928 81.8375 81.9672 82.0525 82.2098 82.3608 82.6392 82.7110 82.8071 82.9423 82.9831 83.1677 83.4349 83.5346 83.6788 83.7631 84.0311 84.1277 84.2826 84.4218 84.5972 84.6968 84.7956 84.9553 85.0798 85.3419 85.3785 85.5986 85.6868 85.7141 85.8496 85.9581 86.0754 86.0899 86.2550 86.3630 86.4991 86.7947 86.8803 86.8975 86.9898 87.0750 87.1996 87.4126 87.5481 87.5871 87.9100 87.9908 88.0535 88.1344 88.2102 88.3246 88.5263 88.7007 88.7645 88.8671 88.9809 89.1490 89.2423 89.3559 89.5328 89.6400 89.7250 89.8489 90.0676 90.1050 90.3108 90.5072 90.6216 90.8883 90.9349 91.1514 91.2341 91.3871 91.4260 91.8458 91.8760 91.9696 92.0875 92.2829 92.4606 92.5206 92.6254 92.7100 92.7286 92.8414 92.9112 93.0275 93.2734 93.3387 93.4053 93.5609 93.5774 93.6737 93.7664 93.9048 93.9686 94.2692 94.3734 94.4033 94.5354 94.7419 95.0040 95.0491 95.2064 95.2448 95.4230 95.5680 95.7654 95.8803 96.0142 96.3610 96.4337 96.4617 96.6547 96.7750 96.8199 96.9639 97.1540 97.2329 97.3849 97.6061 97.6326 97.7414 97.8093 98.0148 98.0895 98.2440 98.4100 98.4327 98.7156 98.8426 99.0287 99.1631 99.2407 99.3765 99.4560 99.6761 99.8024 99.8392 99.9853 100.1199 100.2902 100.5895 100.6624 100.8219 101.0251 101.1827 101.2463 101.5836 101.8647 102.2961 102.5347 102.5650 102.6321 102.7082 103.0389 103.1905 103.2607 103.6234 104.0517 104.2208 104.2717 104.4911 104.6451 104.8247 104.9388 105.0718 105.3484 105.4479 105.5692 105.6029 105.7239 105.8240 105.9763 105.9840 106.1804 106.2912 106.4859 106.6453 106.7216 106.9281 107.0079 107.1631 107.2402 107.5629 107.8320 108.0001 108.0744 108.2094 108.4746 108.6047 108.6724 108.9576 109.0056 109.2272 109.4234 109.6909 109.8589 109.9026 110.0334 110.2018 110.2393 110.4246 110.5306 110.7793 110.9054 111.0435 111.2058 111.5234 111.6989 111.7945 111.9635 112.0534 112.4679 112.5665 112.6812 112.9764 113.1521 113.3447 113.4208 113.7285 113.8396 113.9649 114.0902 114.3435 114.5985 114.6791 114.8170 114.9370 114.9542 115.0303 115.2736 115.5011 115.5435 115.8237 115.9721 116.0781 116.2554 116.3779 116.5354 116.5548 116.7982 116.8283 116.9296 117.1807 117.3199 117.3962 117.4431 117.5142 117.8547 118.0125 118.0743 118.1709 118.2173 118.3537 118.6194 118.6999 118.7695 118.8405 119.1011 119.1519 119.3141 119.4486 119.5470 119.7723 119.8818 120.0860 120.1641 120.3639 120.4301 120.4793 120.5919 121.0416 121.1468 121.2735 121.4396 121.4499 121.5426 121.7914 122.0375 122.3562 122.6976 122.7537 122.9060 123.0480 123.1871 123.7570 124.0262 124.1489 124.4065 124.8000 125.0142 125.0498 125.3908 125.5927 125.9659 126.3688 126.5904 126.8225 127.0211 127.1833 127.2660 127.7226 127.8930 128.1212 128.4353 128.5727 128.7758 129.0940 129.2304 129.3550 129.5970 129.7534 129.8939 130.1804 130.2027 130.4243 130.4927 130.6149 130.7850 130.9668 131.0216 131.2210 131.4137 131.5651 131.8434 131.9986 132.1131 132.2397 132.7264 132.8999 133.1538 133.2411 133.4477 133.5728 133.9469 134.1769 134.3184 134.4699 134.8941 135.2655 135.4813 135.6770 135.7434 135.8694 136.2528 136.5478 136.6423 137.3244 137.7012 137.8982 138.0571 138.1837 138.6012 138.6997 139.1051 139.2461 139.3921 139.6432 140.1189 140.2165 140.7935 141.2988 141.4473 141.7150 141.9557 142.0960 142.4609 143.0479 143.2310 143.6217 143.8260 144.2663 144.4788 144.5328 144.6386 144.9461 144.9763 145.2298 145.4778 145.6219 145.8168 145.9236 145.9870 146.3582 146.3859 146.5308 146.6510 146.8139 147.5118 147.7301 147.8190 147.8454 148.2388 148.4292 148.7277 148.8747 149.1462 149.4660 149.6421 149.7553 149.9340 150.3824 150.5258 150.5715 150.8226 151.0114 151.4000 151.6331 152.2650 152.6988 152.7252 152.9527 153.2009 153.8204 154.0787 154.3429 154.4969 154.6431 155.0324 155.2717 155.8657 155.9047 155.9640 156.2543 156.4575 157.0208 157.2892 157.4201 157.5338 157.7095 158.0402 158.7181 159.2647 159.3506 159.7723 159.8887 159.9219 160.2091 160.4863 160.8622 161.3701 161.5788 161.8344 162.9781 163.4139 163.7910 164.1890 164.7933 165.0219 167.3097 167.8292 169.2429 169.4094 171.8963 172.8029 172.9726 173.4493 174.5753 176.3611 177.4761 178.0837 179.2334 180.5727 182.8278 185.3168 186.0444 186.9587 187.4334 188.8274 189.6072 191.9225 192.7144 194.5189 195.8093 196.5214 198.5197 201.7327 204.5895 206.0903 207.6933 619.2025 621.4346 626.5593 626.9255 630.7072 632.2423 632.9524 634.1374 634.5487 635.3404 636.4606 636.6827 637.2508 637.7724 640.6292 642.5457 646.6636 648.3865 650.1284 653.5320 657.2509 658.2610 876.3845 1200.8339 1213.8704 1214.7042</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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 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="49">-0.301723 -0.470889 -0.341007 -0.105579 0.128272 0.099698 -0.137533 -0.296129 -0.284722 -0.281340 -0.304402 0.401584 0.423524 0.025808 -0.205996 -0.173300 -0.247254 0.246499 -0.116191 -0.236280 0.262544 -0.175892 -0.235394 -0.134630 -0.122726 -0.204435 0.087566 0.102332 0.104321 0.079906 0.095308 0.082625 0.101349 0.096168 0.092951 0.100250 0.096689 0.102056 0.100438 0.137924 0.154757 0.145801 0.161303 0.149441 0.158646 0.149322 0.165952 0.161024 0.161366</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 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="49">8.3017 8.4709 8.3410 7.1056 5.8717 5.9003 6.1375 6.2961 6.2847 6.2813 6.3044 5.5984 5.5765 5.9742 6.2060 6.1733 6.2473 5.7535 6.1162 6.2363 5.7375 6.1759 6.2354 6.1346 6.1227 6.2044 0.9124 0.8977 0.8957 0.9201 0.9047 0.9174 0.8987 0.9038 0.9070 0.8998 0.9033 0.8979 0.8996 0.8621 0.8452 0.8542 0.8387 0.8506 0.8414 0.8507 0.8340 0.8390 0.8386</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">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 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="49">-0.3017 -0.4709 -0.3410 -0.1056 0.1283 0.0997 -0.1375 -0.2961 -0.2847 -0.2813 -0.3044 0.4016 0.4235 0.0258 -0.2060 -0.1733 -0.2473 0.2465 -0.1162 -0.2363 0.2625 -0.1759 -0.2354 -0.1346 -0.1227 -0.2044 0.0876 0.1023 0.1043 0.0799 0.0953 0.0826 0.1013 0.0962 0.0930 0.1002 0.0967 0.1021 0.1004 0.1379 0.1548 0.1458 0.1613 0.1494 0.1586 0.1493 0.1660 0.1610 0.1614</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1019 2.0344 2.0615 3.1045 3.6655 3.7438 3.9209 3.8946 3.9162 3.9016 3.9070 4.0849 3.6951 3.6926 4.0404 3.9082 4.0027 3.7620 3.9061 4.0117 3.6937 3.8910 4.0000 3.8130 3.8344 3.8491 1.0345 1.0170 0.9994 1.0177 1.0068 1.0066 0.9990 1.0024 1.0055 0.9989 1.0133 0.9990 0.9978 1.0296 1.0053 1.0062 0.9885 1.0051 0.9959 1.0057 0.9880 0.9880 0.9906</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1019 2.0344 2.0615 3.1045 3.6655 3.7438 3.9209 3.8946 3.9162 3.9016 3.9070 4.0849 3.6951 3.6926 4.0404 3.9082 4.0027 3.7620 3.9061 4.0117 3.6937 3.8910 4.0000 3.8130 3.8344 3.8491 1.0345 1.0170 0.9994 1.0177 1.0068 1.0066 0.9990 1.0024 1.0055 0.9989 1.0133 0.9990 0.9978 1.0296 1.0053 1.0062 0.9885 1.0051 0.9959 1.0057 0.9880 0.9880 0.9906</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 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="51">1.0773 0.8781 1.8537 0.9551 0.9040 3.0563 0.9687 0.8466 0.9206 0.9300 0.8983 0.9301 0.9294 1.0407 1.0397 1.0096 0.9919 0.9871 0.9965 0.9902 0.9970 0.9906 0.9937 0.9952 1.0006 0.9912 0.9893 0.9169 0.8938 0.9839 1.3484 1.3915 1.3718 0.9477 1.4511 0.9747 1.3944 1.4249 0.9819 0.9843 1.3517 1.4009 1.3972 0.9761 1.4102 0.9865 1.3655 0.9881 1.3831 0.9891 0.9954</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 12 1 11 2 17 2 20 3 14 4 5 4 6 4 7 4 8 5 6 5 9 5 10 6 11 6 26 7 27 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 12 13 12 14 12 39 13 15 13 16 15 17 15 40 16 18 16 41 17 19 18 19 18 42 19 43 20 21 20 22 21 23 21 44 22 24 22 45 23 25 23 46 24 25 24 47 25 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026629938</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.710037785218</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">30.79989 -29.42481 1.37508 -5.69111 3.90785 -1.78326 -0.81247 0.58117 -0.23130</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.26371</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.75389</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
