<?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="0.312193"
                        y3="1.872108"
                        z3="0.131069"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.383261"
                        y3="2.252433"
                        z3="-2.063692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.474595"
                        y3="-2.354486"
                        z3="-0.41314"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.569033"
                        y3="2.930776"
                        z3="2.628967"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.402811"
                        y3="1.558628"
                        z3="-0.106256"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.820972"
                        y3="0.177362"
                        z3="-0.114905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.263678"
                        y3="1.228087"
                        z3="-1.06708"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.185171"
                        y3="2.480667"
                        z3="1.072185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.749284"
                        y3="1.822925"
                        z3="-0.745993"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.571484"
                        y3="-0.957236"
                        z3="-0.783374"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.047366"
                        y3="-0.345357"
                        z3="1.075334"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.917538"
                        y3="1.83194"
                        z3="-1.075652"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.026991"
                        y3="2.325157"
                        z3="0.144701"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.002975"
                        y3="1.279624"
                        z3="-0.350505"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.313427"
                        y3="2.66257"
                        z3="1.541852"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.745794"
                        y3="-0.065836"
                        z3="-0.117823"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.156697"
                        y3="1.678269"
                        z3="-1.001967"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.65422"
                        y3="-1.016405"
                        z3="-0.559565"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.065899"
                        y3="0.717407"
                        z3="-1.422022"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.822426"
                        y3="-0.625401"
                        z3="-1.207406"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.379386"
                        y3="-2.831035"
                        z3="0.256143"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.339162"
                        y3="-2.80798"
                        z3="1.642917"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.339605"
                        y3="-3.384721"
                        z3="-0.474517"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.247824"
                        y3="-3.355779"
                        z3="2.299564"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.742808"
                        y3="-3.939391"
                        z3="0.193596"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.793206"
                        y3="-3.924662"
                        z3="1.579633"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.589203"
                        y3="1.107254"
                        z3="-2.094767"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.238092"
                        y3="2.352888"
                        z3="1.585556"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.977851"
                        y3="2.325515"
                        z3="1.80671"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.241808"
                        y3="3.522043"
                        z3="0.74992"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.83901"
                        y3="2.876446"
                        z3="-1.015524"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.555709"
                        y3="1.592812"
                        z3="-0.04673"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.922269"
                        y3="1.243893"
                        z3="-1.650569"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.882663"
                        y3="-1.773626"
                        z3="-1.007848"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.049922"
                        y3="-0.67364"
                        z3="-1.718638"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.344232"
                        y3="-1.351743"
                        z3="-0.1203"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.534482"
                        y3="0.40952"
                        z3="1.660525"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.308962"
                        y3="-1.0832"
                        z3="0.756666"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.736559"
                        y3="-0.86256"
                        z3="1.746005"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.137774"
                        y3="3.236378"
                        z3="-0.452828"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.841431"
                        y3="-0.364708"
                        z3="0.394779"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.345806"
                        y3="2.727247"
                        z3="-1.190614"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.96983"
                        y3="1.019122"
                        z3="-1.933748"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.522182"
                        y3="-1.378608"
                        z3="-1.544198"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.15868"
                        y3="-2.373908"
                        z3="2.201258"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.390499"
                        y3="-3.393898"
                        z3="-1.555498"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.215799"
                        y3="-3.34153"
                        z3="3.380803"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.549955"
                        y3="-4.383258"
                        z3="-0.37424"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.638995"
                        y3="-4.356337"
                        z3="2.097431"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" 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 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" 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 a45" order="S"/>
                  <bond atomRefs2="a22 a24" 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:.3122,1.8721,.1311;.3833,2.2524,-2.0637;-2.4746,-2.3545,-.4131;-1.569,2.9308,2.629;3.4028,1.5586,-.1063;2.821,.1774,-.1149;2.2637,1.2281,-1.0671;3.1852,2.4807,1.0722;4.7493,1.8229,-.746;3.5715,-.9572,-.7834;2.0474,-.3454,1.0753;.9175,1.8319,-1.0757;-1.027,2.3252,.1447;-2.003,1.2796,-.3505;-1.3134,2.6626,1.5419;-1.7458,-.0658,-.1178;-3.1567,1.6783,-1.002;-2.6542,-1.0164,-.5596;-4.0659,.7174,-1.422;-3.8224,-.6254,-1.2074;-1.3794,-2.831,.2561;-1.3392,-2.808,1.6429;-.3396,-3.3847,-.4745;-.2478,-3.3558,2.2996;.7428,-3.9394,.1936;.7932,-3.9247,1.5796;2.5892,1.1073,-2.0948;2.2381,2.3529,1.5856;3.9779,2.3255,1.8067;3.2418,3.522,.7499;4.839,2.8764,-1.0155;5.5557,1.5928,-.0467;4.9223,1.2439,-1.6506;2.8827,-1.7736,-1.0078;4.0499,-.6736,-1.7186;4.3442,-1.3517,-.1203;1.5345,.4095,1.6605;1.309,-1.0832,.7567;2.7366,-.8626,1.746;-1.1378,3.2364,-.4528;-.8414,-.3647,.3948;-3.3458,2.7272,-1.1906;-4.9698,1.0191,-1.9337;-4.5222,-1.3786,-1.5442;-2.1587,-2.3739,2.2013;-.3905,-3.3939,-1.5555;-.2158,-3.3415,3.3808;1.55,-4.3833,-.3742;1.639,-4.3563,2.0974;</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">2350.4844519676 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">5.542e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.734 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">1.350 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.181 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="0.31219252"
                                 y3="1.87210828"
                                 z3="0.13106902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.38326112"
                                 y3="2.25243296"
                                 z3="-2.0636918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.47459525"
                                 y3="-2.35448601"
                                 z3="-0.41313981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.56903322"
                                 y3="2.93077615"
                                 z3="2.62896703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.40281068"
                                 y3="1.55862778"
                                 z3="-0.10625572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.82097197"
                                 y3="0.1773624"
                                 z3="-0.11490484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.26367755"
                                 y3="1.22808743"
                                 z3="-1.06708019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.18517141"
                                 y3="2.48066657"
                                 z3="1.07218452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.74928397"
                                 y3="1.82292534"
                                 z3="-0.74599268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.57148424"
                                 y3="-0.95723585"
                                 z3="-0.78337432">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.04736611"
                                 y3="-0.34535652"
                                 z3="1.07533386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.9175379"
                                 y3="1.8319396"
                                 z3="-1.07565196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.02699098"
                                 y3="2.32515655"
                                 z3="0.14470108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.00297501"
                                 y3="1.27962376"
                                 z3="-0.35050548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.31342651"
                                 y3="2.66256985"
                                 z3="1.54185193">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.74579382"
                                 y3="-0.06583567"
                                 z3="-0.117823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.15669666"
                                 y3="1.6782689"
                                 z3="-1.00196672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.65421964"
                                 y3="-1.01640454"
                                 z3="-0.55956503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.06589934"
                                 y3="0.71740667"
                                 z3="-1.42202189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.82242613"
                                 y3="-0.62540056"
                                 z3="-1.20740641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.37938568"
                                 y3="-2.83103522"
                                 z3="0.2561428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.33916208"
                                 y3="-2.80798016"
                                 z3="1.6429169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.33960496"
                                 y3="-3.38472094"
                                 z3="-0.47451732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.2478241"
                                 y3="-3.3557786"
                                 z3="2.29956383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.74280779"
                                 y3="-3.93939124"
                                 z3="0.19359612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.7932058"
                                 y3="-3.92466188"
                                 z3="1.57963311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.58920323"
                                 y3="1.10725384"
                                 z3="-2.09476712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.23809236"
                                 y3="2.35288788"
                                 z3="1.58555588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.97785112"
                                 y3="2.32551494"
                                 z3="1.80671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.24180803"
                                 y3="3.52204319"
                                 z3="0.74991961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.83901039"
                                 y3="2.87644596"
                                 z3="-1.01552402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.55570867"
                                 y3="1.59281234"
                                 z3="-0.04672965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.92226926"
                                 y3="1.24389329"
                                 z3="-1.65056917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.8826628"
                                 y3="-1.7736259"
                                 z3="-1.00784831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.049922"
                                 y3="-0.67363973"
                                 z3="-1.71863759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.34423152"
                                 y3="-1.35174304"
                                 z3="-0.12029987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.53448187"
                                 y3="0.40952009"
                                 z3="1.66052484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.30896167"
                                 y3="-1.08319963"
                                 z3="0.75666633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.73655917"
                                 y3="-0.86255987"
                                 z3="1.74600541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.13777392"
                                 y3="3.23637791"
                                 z3="-0.45282808">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.84143105"
                                 y3="-0.36470778"
                                 z3="0.3947789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.34580569"
                                 y3="2.72724737"
                                 z3="-1.19061426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.96983024"
                                 y3="1.01912202"
                                 z3="-1.93374754">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.52218247"
                                 y3="-1.37860776"
                                 z3="-1.54419752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.15867978"
                                 y3="-2.37390815"
                                 z3="2.20125763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.39049918"
                                 y3="-3.39389833"
                                 z3="-1.55549811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.21579888"
                                 y3="-3.34153024"
                                 z3="3.38080341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.5499553"
                                 y3="-4.38325755"
                                 z3="-0.37424019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.63899516"
                                 y3="-4.35633717"
                                 z3="2.09743115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" 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 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" 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 a45" order="S"/>
                           <bond atomRefs2="a22 a24" 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:.3122,1.8721,.1311;.3833,2.2524,-2.0637;-2.4746,-2.3545,-.4131;-1.569,2.9308,2.629;3.4028,1.5586,-.1063;2.821,.1774,-.1149;2.2637,1.2281,-1.0671;3.1852,2.4807,1.0722;4.7493,1.8229,-.746;3.5715,-.9572,-.7834;2.0474,-.3454,1.0753;.9175,1.8319,-1.0757;-1.027,2.3252,.1447;-2.003,1.2796,-.3505;-1.3134,2.6626,1.5419;-1.7458,-.0658,-.1178;-3.1567,1.6783,-1.002;-2.6542,-1.0164,-.5596;-4.0659,.7174,-1.422;-3.8224,-.6254,-1.2074;-1.3794,-2.831,.2561;-1.3392,-2.808,1.6429;-.3396,-3.3847,-.4745;-.2478,-3.3558,2.2996;.7428,-3.9394,.1936;.7932,-3.9247,1.5796;2.5892,1.1073,-2.0948;2.2381,2.3529,1.5856;3.9779,2.3255,1.8067;3.2418,3.522,.7499;4.839,2.8764,-1.0155;5.5557,1.5928,-.0467;4.9223,1.2439,-1.6506;2.8827,-1.7736,-1.0078;4.0499,-.6736,-1.7186;4.3442,-1.3517,-.1203;1.5345,.4095,1.6605;1.309,-1.0832,.7567;2.7366,-.8626,1.746;-1.1378,3.2364,-.4528;-.8414,-.3647,.3948;-3.3458,2.7272,-1.1906;-4.9698,1.0191,-1.9337;-4.5222,-1.3786,-1.5442;-2.1587,-2.3739,2.2013;-.3905,-3.3939,-1.5555;-.2158,-3.3415,3.3808;1.55,-4.3833,-.3742;1.639,-4.3563,2.0974;</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="0.312193"
                        y3="1.872108"
                        z3="0.131069"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.383261"
                        y3="2.252433"
                        z3="-2.063692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.474595"
                        y3="-2.354486"
                        z3="-0.41314"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.569033"
                        y3="2.930776"
                        z3="2.628967"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.402811"
                        y3="1.558628"
                        z3="-0.106256"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.820972"
                        y3="0.177362"
                        z3="-0.114905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.263678"
                        y3="1.228087"
                        z3="-1.06708"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.185171"
                        y3="2.480667"
                        z3="1.072185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.749284"
                        y3="1.822925"
                        z3="-0.745993"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.571484"
                        y3="-0.957236"
                        z3="-0.783374"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.047366"
                        y3="-0.345357"
                        z3="1.075334"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.917538"
                        y3="1.83194"
                        z3="-1.075652"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.026991"
                        y3="2.325157"
                        z3="0.144701"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.002975"
                        y3="1.279624"
                        z3="-0.350505"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.313427"
                        y3="2.66257"
                        z3="1.541852"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.745794"
                        y3="-0.065836"
                        z3="-0.117823"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.156697"
                        y3="1.678269"
                        z3="-1.001967"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.65422"
                        y3="-1.016405"
                        z3="-0.559565"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.065899"
                        y3="0.717407"
                        z3="-1.422022"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.822426"
                        y3="-0.625401"
                        z3="-1.207406"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.379386"
                        y3="-2.831035"
                        z3="0.256143"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.339162"
                        y3="-2.80798"
                        z3="1.642917"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.339605"
                        y3="-3.384721"
                        z3="-0.474517"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.247824"
                        y3="-3.355779"
                        z3="2.299564"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.742808"
                        y3="-3.939391"
                        z3="0.193596"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.793206"
                        y3="-3.924662"
                        z3="1.579633"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.589203"
                        y3="1.107254"
                        z3="-2.094767"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.238092"
                        y3="2.352888"
                        z3="1.585556"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.977851"
                        y3="2.325515"
                        z3="1.80671"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.241808"
                        y3="3.522043"
                        z3="0.74992"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.83901"
                        y3="2.876446"
                        z3="-1.015524"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.555709"
                        y3="1.592812"
                        z3="-0.04673"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.922269"
                        y3="1.243893"
                        z3="-1.650569"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.882663"
                        y3="-1.773626"
                        z3="-1.007848"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.049922"
                        y3="-0.67364"
                        z3="-1.718638"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.344232"
                        y3="-1.351743"
                        z3="-0.1203"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.534482"
                        y3="0.40952"
                        z3="1.660525"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.308962"
                        y3="-1.0832"
                        z3="0.756666"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.736559"
                        y3="-0.86256"
                        z3="1.746005"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.137774"
                        y3="3.236378"
                        z3="-0.452828"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.841431"
                        y3="-0.364708"
                        z3="0.394779"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.345806"
                        y3="2.727247"
                        z3="-1.190614"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.96983"
                        y3="1.019122"
                        z3="-1.933748"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.522182"
                        y3="-1.378608"
                        z3="-1.544198"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.15868"
                        y3="-2.373908"
                        z3="2.201258"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.390499"
                        y3="-3.393898"
                        z3="-1.555498"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.215799"
                        y3="-3.34153"
                        z3="3.380803"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.549955"
                        y3="-4.383258"
                        z3="-0.37424"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.638995"
                        y3="-4.356337"
                        z3="2.097431"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" 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 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" 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 a45" order="S"/>
                  <bond atomRefs2="a22 a24" 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:.3122,1.8721,.1311;.3833,2.2524,-2.0637;-2.4746,-2.3545,-.4131;-1.569,2.9308,2.629;3.4028,1.5586,-.1063;2.821,.1774,-.1149;2.2637,1.2281,-1.0671;3.1852,2.4807,1.0722;4.7493,1.8229,-.746;3.5715,-.9572,-.7834;2.0474,-.3454,1.0753;.9175,1.8319,-1.0757;-1.027,2.3252,.1447;-2.003,1.2796,-.3505;-1.3134,2.6626,1.5419;-1.7458,-.0658,-.1178;-3.1567,1.6783,-1.002;-2.6542,-1.0164,-.5596;-4.0659,.7174,-1.422;-3.8224,-.6254,-1.2074;-1.3794,-2.831,.2561;-1.3392,-2.808,1.6429;-.3396,-3.3847,-.4745;-.2478,-3.3558,2.2996;.7428,-3.9394,.1936;.7932,-3.9247,1.5796;2.5892,1.1073,-2.0948;2.2381,2.3529,1.5856;3.9779,2.3255,1.8067;3.2418,3.522,.7499;4.839,2.8764,-1.0155;5.5557,1.5928,-.0467;4.9223,1.2439,-1.6506;2.8827,-1.7736,-1.0078;4.0499,-.6736,-1.7186;4.3442,-1.3517,-.1203;1.5345,.4095,1.6605;1.309,-1.0832,.7567;2.7366,-.8626,1.746;-1.1378,3.2364,-.4528;-.8414,-.3647,.3948;-3.3458,2.7272,-1.1906;-4.9698,1.0191,-1.9337;-4.5222,-1.3786,-1.5442;-2.1587,-2.3739,2.2013;-.3905,-3.3939,-1.5555;-.2158,-3.3415,3.3808;1.55,-4.3833,-.3742;1.639,-4.3563,2.0974;</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">-1132.67033158</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2350.48445197</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3483.15478354</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6209.29827944</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2726.14349589</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.39772698</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.72739541</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00438309</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000051965826</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000051965826</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000103931652</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.669619541665</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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96.7276 96.8373 97.0660 97.0768 97.1346 97.3164 97.5383 97.8447 97.8565 97.9429 98.1371 98.2976 98.3851 98.4907 98.7643 98.8324 98.9643 99.4028 99.4462 99.5704 99.7038 99.7852 100.0738 100.1065 100.3969 100.5214 100.6792 100.7862 100.9450 101.1458 101.3323 101.5064 101.6269 101.8412 101.8957 102.1223 102.2691 102.4652 102.5935 102.8826 103.0228 103.1196 103.3220 103.6736 103.9252 104.0557 104.1431 104.2128 104.7120 104.8889 104.9974 105.0689 105.1091 105.2036 105.2650 105.5486 105.6085 105.7409 105.8830 106.1213 106.1686 106.3101 106.5380 106.6446 106.7740 106.9410 107.1126 107.1636 107.3809 107.5187 107.7705 107.9288 108.1182 108.3160 108.4355 108.6446 108.7537 109.0635 109.1335 109.1917 109.4166 109.5009 109.8764 110.1044 110.1861 110.5402 110.6416 110.6910 110.8333 110.9139 111.0714 111.1160 111.3418 111.6222 111.7515 111.9117 111.9664 112.1523 112.2277 112.3906 112.6906 112.9315 113.0518 113.1722 113.3885 113.4317 113.5402 113.8377 114.0055 114.2245 114.4167 114.5275 114.7036 114.7590 114.8776 115.0555 115.2913 115.3218 115.4169 115.6305 115.7481 115.9080 115.9836 116.1564 116.3966 116.4794 116.6111 116.9181 117.0723 117.2113 117.3017 117.3643 117.4372 117.5758 117.8112 117.9312 118.0907 118.2234 118.2897 118.3578 118.5081 118.6192 118.7180 118.8241 118.9136 119.1809 119.2633 119.4714 119.6416 119.8207 120.0018 120.0176 120.1149 120.2272 120.3053 120.4304 120.7282 120.8521 121.1119 121.1700 121.2201 121.5437 121.6150 122.0032 122.2792 122.3764 122.5660 122.5979 122.7159 122.9992 123.4345 123.6756 124.2365 124.3243 124.4104 124.9765 125.1387 125.3704 125.8191 126.1685 126.2760 126.4480 126.6961 126.8376 126.9802 127.1010 127.3737 127.7154 127.9521 128.1741 128.2856 128.4445 128.5517 129.0713 129.3070 129.4578 129.5628 129.7489 129.9681 129.9820 130.0928 130.3275 130.4689 130.6272 130.7636 131.0394 131.2618 131.3442 131.3883 131.4336 131.6463 132.1097 132.1727 132.2991 132.3998 132.6440 132.8785 133.2030 133.4161 133.8949 134.0959 134.3497 134.4743 134.7042 134.8151 135.1286 135.2903 135.3650 135.7084 136.0232 136.2943 136.6583 137.1428 137.4640 137.6054 137.7357 138.0133 138.1860 138.3461 138.6623 138.9109 139.4665 139.5022 139.8317 140.1497 140.8326 140.8958 141.0726 141.2066 141.7751 141.8931 142.4188 142.8460 143.1273 143.4436 143.9412 143.9835 144.1285 144.4611 144.4914 144.5708 145.0196 145.1980 145.3563 145.3793 145.4861 145.7125 145.9240 146.2026 146.2230 146.3261 146.6984 147.3139 147.3446 147.4259 147.6815 147.6940 148.1465 148.4533 148.7726 148.8739 149.0242 149.2240 149.5007 149.7232 149.9338 150.1758 150.2246 150.5986 150.8347 151.0263 151.3048 151.7791 152.1472 152.3535 152.8802 153.2736 153.5724 153.7120 153.9973 154.1845 154.3612 154.7140 155.1702 155.4549 155.7543 155.8696 155.9875 156.3373 156.5522 156.7386 157.1198 157.4857 157.5936 158.0911 158.5649 158.8794 159.1625 159.4024 159.7702 159.9016 160.5849 160.6575 161.1710 161.4314 161.6899 161.8081 162.2262 162.8506 162.9710 163.9642 164.3241 164.7916 165.7119 166.7023 167.6982 169.4100 170.2415 171.5061 172.7867 173.1977 174.8125 175.7987 176.4590 177.0780 177.8835 179.4190 182.2483 182.5080 184.5370 187.8075 188.0710 188.4791 188.5958 189.8956 191.0892 193.3047 194.5934 196.7964 197.0292 199.0988 200.7184 206.4899 206.9618 207.8869 621.2068 623.8513 625.6701 627.1485 631.1593 632.4349 632.9619 633.9267 634.5584 635.4273 636.5584 637.0820 637.1925 638.1065 641.3695 642.4885 646.2803 648.2788 650.1731 653.3396 657.6649 658.4162 877.4551 1199.4637 1212.9889 1215.9323</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">-0.281885 -0.343207 -0.293448 -0.001031 0.082009 0.164463 -0.139318 -0.274963 -0.261358 -0.273733 -0.264449 0.316010 0.250854 0.070753 -0.256708 -0.166993 -0.180019 0.257931 -0.070917 -0.221005 0.188532 -0.134883 -0.109962 -0.122747 -0.171331 -0.108060 0.078658 0.096767 0.089715 0.093069 0.092456 0.091250 0.077508 0.083916 0.081037 0.091567 0.105073 0.022472 0.098050 0.128853 0.109447 0.105424 0.125950 0.126089 0.132592 0.128034 0.130592 0.129653 0.127293</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">8.2819 8.3432 8.2934 7.0010 5.9180 5.8355 6.1393 6.2750 6.2614 6.2737 6.2644 5.6840 5.7491 5.9292 6.2567 6.1670 6.1800 5.7421 6.0709 6.2210 5.8115 6.1349 6.1100 6.1227 6.1713 6.1081 0.9213 0.9032 0.9103 0.9069 0.9075 0.9087 0.9225 0.9161 0.9190 0.9084 0.8949 0.9775 0.9020 0.8711 0.8906 0.8946 0.8741 0.8739 0.8674 0.8720 0.8694 0.8703 0.8727</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">-0.2819 -0.3432 -0.2934 -0.0010 0.0820 0.1645 -0.1393 -0.2750 -0.2614 -0.2737 -0.2644 0.3160 0.2509 0.0708 -0.2567 -0.1670 -0.1800 0.2579 -0.0709 -0.2210 0.1885 -0.1349 -0.1100 -0.1227 -0.1713 -0.1081 0.0787 0.0968 0.0897 0.0931 0.0925 0.0913 0.0775 0.0839 0.0810 0.0916 0.1051 0.0225 0.0980 0.1289 0.1094 0.1054 0.1259 0.1261 0.1326 0.1280 0.1306 0.1297 0.1273</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.0811 2.1655 2.1278 3.1197 3.7384 3.5757 3.9190 3.9268 3.9158 3.9296 3.9153 4.2349 3.8892 3.7192 3.9989 3.9461 4.0563 3.8357 3.9509 4.0388 3.8591 3.9515 3.9322 3.9203 3.9136 3.8725 1.0308 1.0123 1.0003 1.0028 1.0054 1.0008 1.0107 1.0096 1.0127 1.0010 1.0158 1.0188 1.0051 1.0196 1.0294 1.0121 0.9993 1.0147 1.0053 1.0086 0.9995 1.0003 1.0007</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.0811 2.1655 2.1278 3.1197 3.7384 3.5757 3.9190 3.9268 3.9158 3.9296 3.9153 4.2349 3.8892 3.7192 3.9989 3.9461 4.0563 3.8357 3.9509 4.0388 3.8591 3.9515 3.9322 3.9203 3.9136 3.8725 1.0308 1.0123 1.0003 1.0028 1.0054 1.0008 1.0107 1.0096 1.0127 1.0010 1.0158 1.0188 1.0051 1.0196 1.0294 1.0121 0.9993 1.0147 1.0053 1.0086 0.9995 1.0003 1.0007</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">1.0971 0.9056 1.9980 1.0395 0.8981 3.0566 0.9157 0.9029 0.9450 0.9442 0.8777 0.9337 0.9039 1.0356 1.0325 0.9949 0.9913 0.9929 0.9910 0.9957 0.9907 0.9915 0.9969 0.9975 1.0100 1.0008 0.9923 0.8860 0.9336 1.0070 1.3723 1.4265 1.3636 0.9382 1.4368 0.9634 1.3823 1.4718 0.9757 0.9695 1.3886 1.4208 1.4171 0.9808 1.3933 0.9801 1.4080 0.9769 1.4007 0.9921 0.9866</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">-0.028688499</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.699020075712</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">28.16913 -27.15230 1.01683 -2.72983 1.76833 -0.96150 0.91066 -1.31610 -0.40545</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.45698</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.70336</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
