<?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="0.596175"
                        y3="2.03166"
                        z3="0.483162"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.998865"
                        y3="2.68623"
                        z3="-1.617705"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.472593"
                        y3="-2.250613"
                        z3="1.378045"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.818025"
                        y3="3.066183"
                        z3="2.493531"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.95359"
                        y3="1.819731"
                        z3="-1.095631"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.90132"
                        y3="3.173655"
                        z3="-0.459393"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.81736"
                        y3="2.146016"
                        z3="-0.135827"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.705013"
                        y3="1.655716"
                        z3="-2.578296"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.952378"
                        y3="0.793115"
                        z3="-0.603591"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.83801"
                        y3="3.520412"
                        z3="0.677795"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.576268"
                        y3="4.39721"
                        z3="-1.285609"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.41538"
                        y3="2.32284"
                        z3="-0.549985"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.803535"
                        y3="2.162059"
                        z3="0.261866"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.408903"
                        y3="0.843925"
                        z3="-0.153605"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.363843"
                        y3="2.661826"
                        z3="1.519429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.672552"
                        y3="-0.13691"
                        z3="0.791734"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.643813"
                        y3="0.598993"
                        z3="-1.500578"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.187207"
                        y3="-1.361425"
                        z3="0.39114"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.156785"
                        y3="-0.628234"
                        z3="-1.888867"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.435369"
                        y3="-1.612203"
                        z3="-0.954111"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.461121"
                        y3="-3.592138"
                        z3="1.115768"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.571145"
                        y3="-4.334206"
                        z3="1.487957"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.354676"
                        y3="-4.209936"
                        z3="0.546808"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.570964"
                        y3="-5.707514"
                        z3="1.292622"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.371508"
                        y3="-5.581254"
                        z3="0.347772"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.476836"
                        y3="-6.335106"
                        z3="0.717202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.907483"
                        y3="1.698021"
                        z3="0.847627"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.988387"
                        y3="2.353157"
                        z3="-2.996613"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.647101"
                        y3="1.777664"
                        z3="-3.11663"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.337028"
                        y3="0.650161"
                        z3="-2.789159"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.62847"
                        y3="-0.210263"
                        z3="-0.884392"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.929877"
                        y3="0.962207"
                        z3="-1.059251"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.086661"
                        y3="0.795897"
                        z3="0.476097"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.025572"
                        y3="2.690959"
                        z3="1.356292"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.802158"
                        y3="3.856135"
                        z3="0.29089"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.421284"
                        y3="4.334365"
                        z3="1.272924"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.868576"
                        y3="4.223738"
                        z3="-2.089209"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.159909"
                        y3="5.180907"
                        z3="-0.650109"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.493338"
                        y3="4.790727"
                        z3="-1.728359"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.000073"
                        y3="2.91303"
                        z3="-0.50893"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.499832"
                        y3="0.041185"
                        z3="1.846507"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.42146"
                        y3="1.357593"
                        z3="-2.238716"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.352276"
                        y3="-0.821929"
                        z3="-2.935014"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.850142"
                        y3="-2.559663"
                        z3="-1.27204"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.421597"
                        y3="-3.835472"
                        z3="1.933879"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.486493"
                        y3="-3.62631"
                        z3="0.267718"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.4363"
                        y3="-6.286432"
                        z3="1.58712"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.509394"
                        y3="-6.063816"
                        z3="-0.09329"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.48185"
                        y3="-7.405415"
                        z3="0.562186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" 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 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" 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 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" 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 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a26" 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:.5962,2.0317,.4832;.9989,2.6862,-1.6177;-2.4726,-2.2506,1.378;-1.818,3.0662,2.4935;3.9536,1.8197,-1.0956;3.9013,3.1737,-.4594;2.8174,2.146,-.1358;3.705,1.6557,-2.5783;4.9524,.7931,-.6036;4.838,3.5204,.6778;3.5763,4.3972,-1.2856;1.4154,2.3228,-.55;-.8035,2.1621,.2619;-1.4089,.8439,-.1536;-1.3638,2.6618,1.5194;-1.6726,-.1369,.7917;-1.6438,.599,-1.5006;-2.1872,-1.3614,.3911;-2.1568,-.6282,-1.8889;-2.4354,-1.6122,-.9541;-2.4611,-3.5921,1.1158;-3.5711,-4.3342,1.488;-1.3547,-4.2099,.5468;-3.571,-5.7075,1.2926;-1.3715,-5.5813,.3478;-2.4768,-6.3351,.7172;2.9075,1.698,.8476;2.9884,2.3532,-2.9966;4.6471,1.7777,-3.1166;3.337,.6502,-2.7892;4.6285,-.2103,-.8844;5.9299,.9622,-1.0593;5.0867,.7959,.4761;5.0256,2.691,1.3563;5.8022,3.8561,.2909;4.4213,4.3344,1.2729;2.8686,4.2237,-2.0892;3.1599,5.1809,-.6501;4.4933,4.7907,-1.7284;-1.0001,2.913,-.5089;-1.4998,.0412,1.8465;-1.4215,1.3576,-2.2387;-2.3523,-.8219,-2.935;-2.8501,-2.5597,-1.272;-4.4216,-3.8355,1.9339;-.4865,-3.6263,.2677;-4.4363,-6.2864,1.5871;-.5094,-6.0638,-.0933;-2.4819,-7.4054,.5622;</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">2183.0531960344 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.018e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.243 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.868 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.173 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="0.5961749"
                                 y3="2.03166027"
                                 z3="0.48316155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.99886534"
                                 y3="2.68622982"
                                 z3="-1.61770547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.47259288"
                                 y3="-2.25061267"
                                 z3="1.37804517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.81802509"
                                 y3="3.06618261"
                                 z3="2.493531">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.95358964"
                                 y3="1.81973115"
                                 z3="-1.09563103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.90132019"
                                 y3="3.1736553"
                                 z3="-0.45939291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.81735964"
                                 y3="2.14601641"
                                 z3="-0.13582696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.7050134"
                                 y3="1.65571589"
                                 z3="-2.57829554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.95237758"
                                 y3="0.7931146"
                                 z3="-0.60359068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.83801037"
                                 y3="3.52041157"
                                 z3="0.67779504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.57626771"
                                 y3="4.39721012"
                                 z3="-1.28560895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.41538029"
                                 y3="2.32283965"
                                 z3="-0.5499852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.80353541"
                                 y3="2.16205873"
                                 z3="0.26186634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.40890276"
                                 y3="0.84392509"
                                 z3="-0.15360478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.36384255"
                                 y3="2.66182597"
                                 z3="1.51942878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.67255187"
                                 y3="-0.13691037"
                                 z3="0.79173382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.64381289"
                                 y3="0.59899325"
                                 z3="-1.5005781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.18720663"
                                 y3="-1.36142542"
                                 z3="0.39114027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.15678463"
                                 y3="-0.62823353"
                                 z3="-1.8888667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.43536892"
                                 y3="-1.61220272"
                                 z3="-0.95411071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.46112087"
                                 y3="-3.59213768"
                                 z3="1.11576766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.57114549"
                                 y3="-4.33420602"
                                 z3="1.48795735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.35467559"
                                 y3="-4.20993571"
                                 z3="0.54680801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.57096401"
                                 y3="-5.70751361"
                                 z3="1.29262242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.37150809"
                                 y3="-5.58125431"
                                 z3="0.34777184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.47683583"
                                 y3="-6.33510581"
                                 z3="0.71720195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.90748286"
                                 y3="1.69802148"
                                 z3="0.84762673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.98838694"
                                 y3="2.35315732"
                                 z3="-2.9966127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.64710112"
                                 y3="1.7776636"
                                 z3="-3.11663025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.33702793"
                                 y3="0.6501612"
                                 z3="-2.78915905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.62846984"
                                 y3="-0.21026328"
                                 z3="-0.88439229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.92987747"
                                 y3="0.96220726"
                                 z3="-1.05925102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.08666121"
                                 y3="0.79589701"
                                 z3="0.47609743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.02557236"
                                 y3="2.6909586"
                                 z3="1.35629159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.80215819"
                                 y3="3.85613537"
                                 z3="0.29088967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.42128425"
                                 y3="4.33436489"
                                 z3="1.272924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.8685755"
                                 y3="4.22373813"
                                 z3="-2.08920888">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.15990876"
                                 y3="5.18090696"
                                 z3="-0.65010921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.4933382"
                                 y3="4.79072698"
                                 z3="-1.72835894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.00007276"
                                 y3="2.91302992"
                                 z3="-0.50892953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.49983195"
                                 y3="0.04118503"
                                 z3="1.84650702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.42146025"
                                 y3="1.35759294"
                                 z3="-2.23871627">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.3522761"
                                 y3="-0.82192929"
                                 z3="-2.93501378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.85014207"
                                 y3="-2.55966267"
                                 z3="-1.27203953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.42159657"
                                 y3="-3.83547151"
                                 z3="1.93387855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.4864933"
                                 y3="-3.62631039"
                                 z3="0.26771837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.43630049"
                                 y3="-6.28643243"
                                 z3="1.58712044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.50939359"
                                 y3="-6.06381613"
                                 z3="-0.09328985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.48184991"
                                 y3="-7.40541512"
                                 z3="0.5621856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" 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 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" 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 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" 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 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a26" 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:.5962,2.0317,.4832;.9989,2.6862,-1.6177;-2.4726,-2.2506,1.378;-1.818,3.0662,2.4935;3.9536,1.8197,-1.0956;3.9013,3.1737,-.4594;2.8174,2.146,-.1358;3.705,1.6557,-2.5783;4.9524,.7931,-.6036;4.838,3.5204,.6778;3.5763,4.3972,-1.2856;1.4154,2.3228,-.55;-.8035,2.1621,.2619;-1.4089,.8439,-.1536;-1.3638,2.6618,1.5194;-1.6726,-.1369,.7917;-1.6438,.599,-1.5006;-2.1872,-1.3614,.3911;-2.1568,-.6282,-1.8889;-2.4354,-1.6122,-.9541;-2.4611,-3.5921,1.1158;-3.5711,-4.3342,1.488;-1.3547,-4.2099,.5468;-3.571,-5.7075,1.2926;-1.3715,-5.5813,.3478;-2.4768,-6.3351,.7172;2.9075,1.698,.8476;2.9884,2.3532,-2.9966;4.6471,1.7777,-3.1166;3.337,.6502,-2.7892;4.6285,-.2103,-.8844;5.9299,.9622,-1.0593;5.0867,.7959,.4761;5.0256,2.691,1.3563;5.8022,3.8561,.2909;4.4213,4.3344,1.2729;2.8686,4.2237,-2.0892;3.1599,5.1809,-.6501;4.4933,4.7907,-1.7284;-1.0001,2.913,-.5089;-1.4998,.0412,1.8465;-1.4215,1.3576,-2.2387;-2.3523,-.8219,-2.935;-2.8501,-2.5597,-1.272;-4.4216,-3.8355,1.9339;-.4865,-3.6263,.2677;-4.4363,-6.2864,1.5871;-.5094,-6.0638,-.0933;-2.4818,-7.4054,.5622;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.596175"
                        y3="2.03166"
                        z3="0.483162"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.998865"
                        y3="2.68623"
                        z3="-1.617705"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.472593"
                        y3="-2.250613"
                        z3="1.378045"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.818025"
                        y3="3.066183"
                        z3="2.493531"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.95359"
                        y3="1.819731"
                        z3="-1.095631"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.90132"
                        y3="3.173655"
                        z3="-0.459393"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.81736"
                        y3="2.146016"
                        z3="-0.135827"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.705013"
                        y3="1.655716"
                        z3="-2.578296"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.952378"
                        y3="0.793115"
                        z3="-0.603591"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.83801"
                        y3="3.520412"
                        z3="0.677795"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.576268"
                        y3="4.39721"
                        z3="-1.285609"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.41538"
                        y3="2.32284"
                        z3="-0.549985"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.803535"
                        y3="2.162059"
                        z3="0.261866"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.408903"
                        y3="0.843925"
                        z3="-0.153605"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.363843"
                        y3="2.661826"
                        z3="1.519429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.672552"
                        y3="-0.13691"
                        z3="0.791734"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.643813"
                        y3="0.598993"
                        z3="-1.500578"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.187207"
                        y3="-1.361425"
                        z3="0.39114"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.156785"
                        y3="-0.628234"
                        z3="-1.888867"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.435369"
                        y3="-1.612203"
                        z3="-0.954111"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.461121"
                        y3="-3.592138"
                        z3="1.115768"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.571145"
                        y3="-4.334206"
                        z3="1.487957"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.354676"
                        y3="-4.209936"
                        z3="0.546808"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.570964"
                        y3="-5.707514"
                        z3="1.292622"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.371508"
                        y3="-5.581254"
                        z3="0.347772"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.476836"
                        y3="-6.335106"
                        z3="0.717202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.907483"
                        y3="1.698021"
                        z3="0.847627"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.988387"
                        y3="2.353157"
                        z3="-2.996613"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.647101"
                        y3="1.777664"
                        z3="-3.11663"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.337028"
                        y3="0.650161"
                        z3="-2.789159"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.62847"
                        y3="-0.210263"
                        z3="-0.884392"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.929877"
                        y3="0.962207"
                        z3="-1.059251"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.086661"
                        y3="0.795897"
                        z3="0.476097"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.025572"
                        y3="2.690959"
                        z3="1.356292"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.802158"
                        y3="3.856135"
                        z3="0.29089"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.421284"
                        y3="4.334365"
                        z3="1.272924"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.868576"
                        y3="4.223738"
                        z3="-2.089209"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.159909"
                        y3="5.180907"
                        z3="-0.650109"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.493338"
                        y3="4.790727"
                        z3="-1.728359"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.000073"
                        y3="2.91303"
                        z3="-0.50893"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.499832"
                        y3="0.041185"
                        z3="1.846507"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.42146"
                        y3="1.357593"
                        z3="-2.238716"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.352276"
                        y3="-0.821929"
                        z3="-2.935014"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.850142"
                        y3="-2.559663"
                        z3="-1.27204"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.421597"
                        y3="-3.835472"
                        z3="1.933879"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.486493"
                        y3="-3.62631"
                        z3="0.267718"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.4363"
                        y3="-6.286432"
                        z3="1.58712"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.509394"
                        y3="-6.063816"
                        z3="-0.09329"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.48185"
                        y3="-7.405415"
                        z3="0.562186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" 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 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" 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 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" 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 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a26" 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:.5962,2.0317,.4832;.9989,2.6862,-1.6177;-2.4726,-2.2506,1.378;-1.818,3.0662,2.4935;3.9536,1.8197,-1.0956;3.9013,3.1737,-.4594;2.8174,2.146,-.1358;3.705,1.6557,-2.5783;4.9524,.7931,-.6036;4.838,3.5204,.6778;3.5763,4.3972,-1.2856;1.4154,2.3228,-.55;-.8035,2.1621,.2619;-1.4089,.8439,-.1536;-1.3638,2.6618,1.5194;-1.6726,-.1369,.7917;-1.6438,.599,-1.5006;-2.1872,-1.3614,.3911;-2.1568,-.6282,-1.8889;-2.4354,-1.6122,-.9541;-2.4611,-3.5921,1.1158;-3.5711,-4.3342,1.488;-1.3547,-4.2099,.5468;-3.571,-5.7075,1.2926;-1.3715,-5.5813,.3478;-2.4768,-6.3351,.7172;2.9075,1.698,.8476;2.9884,2.3532,-2.9966;4.6471,1.7777,-3.1166;3.337,.6502,-2.7892;4.6285,-.2103,-.8844;5.9299,.9622,-1.0593;5.0867,.7959,.4761;5.0256,2.691,1.3563;5.8022,3.8561,.2909;4.4213,4.3344,1.2729;2.8686,4.2237,-2.0892;3.1599,5.1809,-.6501;4.4933,4.7907,-1.7284;-1.0001,2.913,-.5089;-1.4998,.0412,1.8465;-1.4215,1.3576,-2.2387;-2.3523,-.8219,-2.935;-2.8501,-2.5597,-1.272;-4.4216,-3.8355,1.9339;-.4865,-3.6263,.2677;-4.4363,-6.2864,1.5871;-.5094,-6.0638,-.0933;-2.4819,-7.4054,.5622;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1132.67583637</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2183.05319603</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3315.72903240</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5874.65400107</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2558.92496867</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.39885850</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.72302213</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00439187</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000021342070</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000021342070</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000042684140</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.666373995029</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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96.6769 96.7277 96.8882 96.9058 97.1166 97.1752 97.3407 97.4935 97.6472 97.7367 97.8899 98.1555 98.2147 98.2848 98.3878 98.6486 98.7548 98.8108 98.9552 99.1319 99.2849 99.4240 99.5255 99.7014 99.7556 99.9383 100.0316 100.2542 100.3543 100.4429 100.7923 101.1217 101.2988 101.5012 101.8431 101.9737 102.0853 102.1911 102.4370 102.6589 102.7185 102.9923 103.5383 103.6125 103.9720 104.0712 104.1473 104.3836 104.5460 104.6565 104.8431 105.0053 105.1698 105.2356 105.3579 105.3798 105.4371 105.5814 105.8370 106.0110 106.0827 106.1138 106.3277 106.4595 106.5831 106.7127 106.7383 106.7961 107.0940 107.2156 107.3825 107.5365 107.8433 107.9968 108.1693 108.3543 108.4888 108.5802 108.8109 108.9559 109.1324 109.2616 109.4772 109.5623 109.7589 110.0083 110.2969 110.4618 110.6915 110.7944 110.8806 110.9380 111.0327 111.2976 111.3742 111.4632 111.6200 111.7986 112.0339 112.2263 112.2436 112.8435 113.0452 113.1697 113.2512 113.3180 113.3248 113.5983 113.8979 114.0274 114.0955 114.2169 114.3564 114.5509 114.7368 114.7920 114.9538 115.0899 115.1022 115.2635 115.3764 115.5034 115.6306 115.8279 116.2363 116.2528 116.3716 116.5038 116.6255 116.8715 116.9420 117.1003 117.2097 117.3444 117.4628 117.6724 117.7461 118.0290 118.1169 118.1695 118.2014 118.2822 118.3289 118.5090 118.7990 118.8844 118.9945 119.0956 119.2001 119.2262 119.6733 119.7389 119.9030 119.9095 120.0125 120.1923 120.4762 120.5808 120.7465 120.9204 120.9981 121.1601 121.5091 121.6766 122.0086 122.1754 122.2495 122.4040 122.5774 122.9435 123.0053 123.4869 123.8104 123.8936 124.1512 124.3520 124.5914 125.2839 125.3494 125.7708 125.9463 126.3731 126.4242 126.5529 127.0326 127.2587 127.3629 127.5005 127.7111 127.9562 128.0345 128.4052 128.4481 128.9261 129.2125 129.2336 129.3050 129.5537 129.7587 129.8538 129.9365 129.9847 130.1418 130.2285 130.5148 130.5746 130.8919 131.1508 131.3866 131.5097 131.5807 132.0233 132.0626 132.3869 132.6622 132.7008 132.7932 132.8692 133.0529 133.5318 133.7747 134.0080 134.1753 134.6581 134.6907 134.8147 134.8618 134.9584 135.3674 135.6541 135.8096 136.0627 136.3556 136.6176 137.0808 137.5087 137.9784 138.0058 138.3228 138.4475 138.5930 138.8688 139.0975 139.2421 139.8343 140.4981 140.8564 141.0520 141.2655 141.4582 141.9959 142.0130 142.5636 143.0280 143.4412 144.0117 144.0292 144.0661 144.0916 144.1466 144.3420 144.5194 145.0530 145.3301 145.4238 145.4646 145.5358 145.7884 145.9303 146.0892 146.2398 146.5861 146.8420 147.2004 147.4393 147.5248 147.7014 147.9272 148.0524 148.1711 148.5212 148.6591 148.8457 149.0118 149.3802 149.6262 149.8611 149.9315 150.1655 150.3912 150.6038 150.9159 151.0318 152.0660 152.1597 152.2101 152.4474 152.6454 153.3202 153.5584 153.9300 154.1536 154.3346 154.8058 154.9360 155.3393 155.5365 155.6570 155.9622 156.4407 156.9710 157.1157 157.2206 157.4477 157.5705 157.7022 158.0684 158.8155 159.1831 159.3328 159.5029 159.6525 159.7561 160.2822 160.8050 161.1583 161.7261 161.9085 162.1947 162.7160 163.3585 164.0393 164.5781 165.7479 167.1613 168.0532 168.9628 169.9959 172.3853 172.5486 173.1159 173.1952 174.0219 176.1784 177.5435 178.8493 179.7885 181.1882 182.8271 185.0213 185.7181 186.9901 187.3330 189.3385 189.8655 191.9580 192.7737 193.9587 195.9275 196.8043 199.2387 201.8968 204.9472 206.6117 206.8905 617.9275 620.3167 625.7790 625.9516 631.3020 631.6350 632.3418 634.0139 634.5935 635.2238 636.0001 636.5139 636.6985 637.6411 640.9259 642.3785 646.0816 647.5944 649.6949 652.7840 657.2408 658.0765 876.8491 1201.1847 1213.2131 1215.1850</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">-0.263417 -0.404594 -0.292576 -0.005911 0.087259 0.078764 -0.129495 -0.271652 -0.255729 -0.254781 -0.279696 0.367412 0.329047 -0.003860 -0.258389 -0.191440 -0.130779 0.197836 -0.122788 -0.147824 0.221994 -0.191181 -0.158264 -0.099579 -0.115618 -0.135726 0.075641 0.103993 0.087260 0.086848 0.089176 0.092626 0.078096 0.077359 0.092580 0.092669 0.104000 0.090164 0.090718 0.116726 0.121164 0.124688 0.129373 0.134245 0.127799 0.133926 0.127630 0.127089 0.127219</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">8.2634 8.4046 8.2926 7.0059 5.9127 5.9212 6.1295 6.2717 6.2557 6.2548 6.2797 5.6326 5.6710 6.0039 6.2584 6.1914 6.1308 5.8022 6.1228 6.1478 5.7780 6.1912 6.1583 6.0996 6.1156 6.1357 0.9244 0.8960 0.9127 0.9132 0.9108 0.9074 0.9219 0.9226 0.9074 0.9073 0.8960 0.9098 0.9093 0.8833 0.8788 0.8753 0.8706 0.8658 0.8722 0.8661 0.8724 0.8729 0.8728</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">-0.2634 -0.4046 -0.2926 -0.0059 0.0873 0.0788 -0.1295 -0.2717 -0.2557 -0.2548 -0.2797 0.3674 0.3290 -0.0039 -0.2584 -0.1914 -0.1308 0.1978 -0.1228 -0.1478 0.2220 -0.1912 -0.1583 -0.0996 -0.1156 -0.1357 0.0756 0.1040 0.0873 0.0868 0.0892 0.0926 0.0781 0.0774 0.0926 0.0927 0.1040 0.0902 0.0907 0.1167 0.1212 0.1247 0.1294 0.1342 0.1278 0.1339 0.1276 0.1271 0.1272</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1276 2.0864 2.1119 3.1174 3.7168 3.7392 3.9386 3.9180 3.9081 3.9070 3.9245 4.1481 3.8074 3.7354 4.0269 4.1061 3.9657 3.9100 3.9757 3.9317 3.8208 4.0347 3.9577 3.9358 3.9427 3.9542 1.0339 1.0177 0.9991 1.0036 1.0060 1.0011 1.0102 1.0104 1.0008 1.0058 1.0163 1.0029 0.9995 1.0256 1.0297 1.0210 1.0013 1.0042 1.0126 1.0026 0.9988 1.0000 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1276 2.0864 2.1119 3.1174 3.7168 3.7392 3.9386 3.9180 3.9081 3.9070 3.9245 4.1481 3.8074 3.7354 4.0269 4.1061 3.9657 3.9100 3.9757 3.9317 3.8208 4.0347 3.9577 3.9358 3.9427 3.9542 1.0339 1.0177 0.9991 1.0036 1.0060 1.0011 1.0102 1.0104 1.0008 1.0058 1.0163 1.0029 0.9995 1.0256 1.0297 1.0210 1.0013 1.0042 1.0126 1.0026 0.9988 1.0000 0.9999</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">1.1280 0.8618 1.8802 1.0049 0.9289 3.0599 0.9458 0.8925 0.9468 0.9406 0.8667 0.9446 0.9520 1.0384 1.0452 0.9952 0.9909 0.9885 0.9923 0.9946 0.9922 0.9910 0.9940 0.9910 0.9939 0.9895 0.9906 0.9329 0.9098 0.9996 1.4400 1.3499 1.4601 0.9357 1.4613 0.9734 1.3612 1.4333 0.9714 0.9594 1.4299 1.3789 1.4340 0.9705 1.4334 0.9655 1.4301 0.9735 1.4290 0.9724 0.9760</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">-0.023066315</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.698902681953</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">31.54934 -30.48577 1.06356 6.42548 -7.60256 -1.17708 -11.29736 10.17278 -1.12458</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.94457</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.94272</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
