<?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="0.567251"
                        y3="2.428668"
                        z3="0.294163"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.602598"
                        y3="1.532238"
                        z3="-1.473113"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.939674"
                        y3="-2.776732"
                        z3="-0.786462"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.547806"
                        y3="3.418236"
                        z3="0.743354"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.257988"
                        y3="2.356071"
                        z3="-0.005689"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.859181"
                        y3="3.622174"
                        z3="-0.69696"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.826383"
                        y3="2.857251"
                        z3="0.12859"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.578774"
                        y3="1.113386"
                        z3="-0.805351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.08863"
                        y3="2.412394"
                        z3="1.258989"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.278576"
                        y3="4.964613"
                        z3="-0.137603"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.757273"
                        y3="3.671875"
                        z3="-2.204468"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.659936"
                        y3="2.187114"
                        z3="-0.468982"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.650989"
                        y3="1.843965"
                        z3="-0.128101"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.834377"
                        y3="0.448051"
                        z3="0.420024"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.706962"
                        y3="2.732578"
                        z3="0.366046"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.299764"
                        y3="-0.554759"
                        z3="-0.413631"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.578755"
                        y3="0.18518"
                        z3="1.76039"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.517922"
                        y3="-1.829543"
                        z3="0.093252"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.788094"
                        y3="-1.091981"
                        z3="2.251565"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.258103"
                        y3="-2.105103"
                        z3="1.429264"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.781653"
                        y3="-3.767759"
                        z3="-0.363242"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.932658"
                        y3="-3.485096"
                        z3="0.361852"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.480014"
                        y3="-5.069916"
                        z3="-0.730653"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.780184"
                        y3="-4.521513"
                        z3="0.719399"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.342533"
                        y3="-6.0962"
                        z3="-0.374777"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.491047"
                        y3="-5.828817"
                        z3="0.354285"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.595752"
                        y3="3.315214"
                        z3="1.084184"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.419057"
                        y3="0.222194"
                        z3="-0.196305"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.989947"
                        y3="0.994128"
                        z3="-1.707685"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.632775"
                        y3="1.129783"
                        z3="-1.089544"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.149364"
                        y3="2.503371"
                        z3="1.017165"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.828005"
                        y3="3.239631"
                        z3="1.916087"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.959351"
                        y3="1.49315"
                        z3="1.832494"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.603233"
                        y3="5.745573"
                        z3="-0.490549"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.272379"
                        y3="5.00448"
                        z3="0.949647"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.284819"
                        y3="5.223364"
                        z3="-0.47274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.076077"
                        y3="4.468281"
                        z3="-2.509113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.737121"
                        y3="3.90244"
                        z3="-2.62692"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.405287"
                        y3="2.753675"
                        z3="-2.662392"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.713345"
                        y3="1.8203"
                        z3="-1.220911"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.493208"
                        y3="-0.361495"
                        z3="-1.461525"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.222063"
                        y3="0.968361"
                        z3="2.416083"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.584745"
                        y3="-1.30692"
                        z3="3.29204"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.416236"
                        y3="-3.099179"
                        z3="1.82637"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.169454"
                        y3="-2.46562"
                        z3="0.638769"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.579962"
                        y3="-5.270241"
                        z3="-1.296755"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.678405"
                        y3="-4.301768"
                        z3="1.281201"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.108909"
                        y3="-7.11185"
                        z3="-0.665438"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.160051"
                        y3="-6.631972"
                        z3="0.631769"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" 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 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5673,2.4287,.2942;1.6026,1.5322,-1.4731;-1.9397,-2.7767,-.7865;-2.5478,3.4182,.7434;4.258,2.3561,-.0057;3.8592,3.6222,-.697;2.8264,2.8573,.1286;4.5788,1.1134,-.8054;5.0886,2.4124,1.259;4.2786,4.9646,-.1376;3.7573,3.6719,-2.2045;1.6599,2.1871,-.469;-.651,1.844,-.1281;-.8344,.4481,.42;-1.707,2.7326,.366;-1.2998,-.5548,-.4136;-.5788,.1852,1.7604;-1.5179,-1.8295,.0933;-.7881,-1.092,2.2516;-1.2581,-2.1051,1.4293;-2.7817,-3.7678,-.3632;-3.9327,-3.4851,.3619;-2.48,-5.0699,-.7307;-4.7802,-4.5215,.7194;-3.3425,-6.0962,-.3748;-4.491,-5.8288,.3543;2.5958,3.3152,1.0842;4.4191,.2222,-.1963;3.9899,.9941,-1.7077;5.6328,1.1298,-1.0895;6.1494,2.5034,1.0172;4.828,3.2396,1.9161;4.9594,1.4931,1.8325;3.6032,5.7456,-.4905;4.2724,5.0045,.9496;5.2848,5.2234,-.4727;3.0761,4.4683,-2.5091;4.7371,3.9024,-2.6269;3.4053,2.7537,-2.6624;-.7133,1.8203,-1.2209;-1.4932,-.3615,-1.4615;-.2221,.9684,2.4161;-.5847,-1.3069,3.292;-1.4162,-3.0992,1.8264;-4.1695,-2.4656,.6388;-1.58,-5.2702,-1.2968;-5.6784,-4.3018,1.2812;-3.1089,-7.1118,-.6654;-5.1601,-6.632,.6318;</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">2170.1390863153 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.007e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.636 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">1.819 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.676 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="0.56725058"
                                 y3="2.42866845"
                                 z3="0.29416264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.60259809"
                                 y3="1.53223785"
                                 z3="-1.47311275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.93967397"
                                 y3="-2.77673151"
                                 z3="-0.7864619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.54780622"
                                 y3="3.41823617"
                                 z3="0.74335433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.25798818"
                                 y3="2.35607069"
                                 z3="-0.00568908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.85918121"
                                 y3="3.62217403"
                                 z3="-0.69695983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.82638335"
                                 y3="2.85725067"
                                 z3="0.12859017">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.57877411"
                                 y3="1.11338627"
                                 z3="-0.80535062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.08862984"
                                 y3="2.41239379"
                                 z3="1.25898851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.27857568"
                                 y3="4.96461315"
                                 z3="-0.13760335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.75727321"
                                 y3="3.67187518"
                                 z3="-2.20446797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.65993611"
                                 y3="2.1871143"
                                 z3="-0.4689824">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.65098934"
                                 y3="1.84396497"
                                 z3="-0.12810088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.8343771"
                                 y3="0.44805084"
                                 z3="0.42002423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.70696249"
                                 y3="2.7325778"
                                 z3="0.36604572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.29976421"
                                 y3="-0.55475941"
                                 z3="-0.41363122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.57875495"
                                 y3="0.18518002"
                                 z3="1.76038986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.51792217"
                                 y3="-1.82954254"
                                 z3="0.09325168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.78809427"
                                 y3="-1.09198103"
                                 z3="2.25156534">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.2581029"
                                 y3="-2.10510276"
                                 z3="1.4292639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.78165302"
                                 y3="-3.76775942"
                                 z3="-0.36324241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.93265767"
                                 y3="-3.4850957"
                                 z3="0.36185245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.48001415"
                                 y3="-5.06991628"
                                 z3="-0.73065345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.78018392"
                                 y3="-4.52151269"
                                 z3="0.71939908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.34253284"
                                 y3="-6.09619976"
                                 z3="-0.37477728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.49104678"
                                 y3="-5.82881737"
                                 z3="0.35428478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.59575241"
                                 y3="3.31521356"
                                 z3="1.08418382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.41905651"
                                 y3="0.22219377"
                                 z3="-0.19630492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.98994673"
                                 y3="0.99412816"
                                 z3="-1.70768505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.6327747"
                                 y3="1.12978347"
                                 z3="-1.08954358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.14936432"
                                 y3="2.50337063"
                                 z3="1.01716521">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.82800452"
                                 y3="3.23963072"
                                 z3="1.9160867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.95935121"
                                 y3="1.49315049"
                                 z3="1.8324944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.60323257"
                                 y3="5.74557282"
                                 z3="-0.49054898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.27237872"
                                 y3="5.00447983"
                                 z3="0.9496466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.28481949"
                                 y3="5.22336434"
                                 z3="-0.47273975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.07607675"
                                 y3="4.46828079"
                                 z3="-2.50911343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.73712095"
                                 y3="3.90243968"
                                 z3="-2.62691951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.40528719"
                                 y3="2.7536748"
                                 z3="-2.66239154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.71334491"
                                 y3="1.82030045"
                                 z3="-1.22091146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.49320826"
                                 y3="-0.36149456"
                                 z3="-1.46152537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.22206288"
                                 y3="0.96836065"
                                 z3="2.41608281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.58474496"
                                 y3="-1.30692027"
                                 z3="3.29204027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.41623645"
                                 y3="-3.09917939"
                                 z3="1.82636963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.16945392"
                                 y3="-2.46562033"
                                 z3="0.63876931">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.57996196"
                                 y3="-5.27024144"
                                 z3="-1.29675508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.67840483"
                                 y3="-4.30176776"
                                 z3="1.28120077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.10890908"
                                 y3="-7.11185049"
                                 z3="-0.66543833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.16005079"
                                 y3="-6.63197203"
                                 z3="0.63176895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO3">
                           <atomArray count="22 23 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5673,2.4287,.2942;1.6026,1.5322,-1.4731;-1.9397,-2.7767,-.7865;-2.5478,3.4182,.7434;4.258,2.3561,-.0057;3.8592,3.6222,-.697;2.8264,2.8573,.1286;4.5788,1.1134,-.8054;5.0886,2.4124,1.259;4.2786,4.9646,-.1376;3.7573,3.6719,-2.2045;1.6599,2.1871,-.469;-.651,1.844,-.1281;-.8344,.4481,.42;-1.707,2.7326,.366;-1.2998,-.5548,-.4136;-.5788,.1852,1.7604;-1.5179,-1.8295,.0933;-.7881,-1.092,2.2516;-1.2581,-2.1051,1.4293;-2.7817,-3.7678,-.3632;-3.9327,-3.4851,.3619;-2.48,-5.0699,-.7307;-4.7802,-4.5215,.7194;-3.3425,-6.0962,-.3748;-4.491,-5.8288,.3543;2.5958,3.3152,1.0842;4.4191,.2222,-.1963;3.9899,.9941,-1.7077;5.6328,1.1298,-1.0895;6.1494,2.5034,1.0172;4.828,3.2396,1.9161;4.9594,1.4932,1.8325;3.6032,5.7456,-.4905;4.2724,5.0045,.9496;5.2848,5.2234,-.4727;3.0761,4.4683,-2.5091;4.7371,3.9024,-2.6269;3.4053,2.7537,-2.6624;-.7133,1.8203,-1.2209;-1.4932,-.3615,-1.4615;-.2221,.9684,2.4161;-.5847,-1.3069,3.292;-1.4162,-3.0992,1.8264;-4.1695,-2.4656,.6388;-1.58,-5.2702,-1.2968;-5.6784,-4.3018,1.2812;-3.1089,-7.1119,-.6654;-5.1601,-6.632,.6318;</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="0.567251"
                        y3="2.428668"
                        z3="0.294163"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.602598"
                        y3="1.532238"
                        z3="-1.473113"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.939674"
                        y3="-2.776732"
                        z3="-0.786462"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.547806"
                        y3="3.418236"
                        z3="0.743354"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.257988"
                        y3="2.356071"
                        z3="-0.005689"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.859181"
                        y3="3.622174"
                        z3="-0.69696"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.826383"
                        y3="2.857251"
                        z3="0.12859"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.578774"
                        y3="1.113386"
                        z3="-0.805351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.08863"
                        y3="2.412394"
                        z3="1.258989"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.278576"
                        y3="4.964613"
                        z3="-0.137603"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.757273"
                        y3="3.671875"
                        z3="-2.204468"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.659936"
                        y3="2.187114"
                        z3="-0.468982"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.650989"
                        y3="1.843965"
                        z3="-0.128101"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.834377"
                        y3="0.448051"
                        z3="0.420024"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.706962"
                        y3="2.732578"
                        z3="0.366046"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.299764"
                        y3="-0.554759"
                        z3="-0.413631"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.578755"
                        y3="0.18518"
                        z3="1.76039"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.517922"
                        y3="-1.829543"
                        z3="0.093252"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.788094"
                        y3="-1.091981"
                        z3="2.251565"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.258103"
                        y3="-2.105103"
                        z3="1.429264"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.781653"
                        y3="-3.767759"
                        z3="-0.363242"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.932658"
                        y3="-3.485096"
                        z3="0.361852"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.480014"
                        y3="-5.069916"
                        z3="-0.730653"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.780184"
                        y3="-4.521513"
                        z3="0.719399"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.342533"
                        y3="-6.0962"
                        z3="-0.374777"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.491047"
                        y3="-5.828817"
                        z3="0.354285"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.595752"
                        y3="3.315214"
                        z3="1.084184"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.419057"
                        y3="0.222194"
                        z3="-0.196305"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.989947"
                        y3="0.994128"
                        z3="-1.707685"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.632775"
                        y3="1.129783"
                        z3="-1.089544"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.149364"
                        y3="2.503371"
                        z3="1.017165"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.828005"
                        y3="3.239631"
                        z3="1.916087"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.959351"
                        y3="1.49315"
                        z3="1.832494"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.603233"
                        y3="5.745573"
                        z3="-0.490549"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.272379"
                        y3="5.00448"
                        z3="0.949647"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.284819"
                        y3="5.223364"
                        z3="-0.47274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.076077"
                        y3="4.468281"
                        z3="-2.509113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.737121"
                        y3="3.90244"
                        z3="-2.62692"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.405287"
                        y3="2.753675"
                        z3="-2.662392"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.713345"
                        y3="1.8203"
                        z3="-1.220911"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.493208"
                        y3="-0.361495"
                        z3="-1.461525"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.222063"
                        y3="0.968361"
                        z3="2.416083"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.584745"
                        y3="-1.30692"
                        z3="3.29204"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.416236"
                        y3="-3.099179"
                        z3="1.82637"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.169454"
                        y3="-2.46562"
                        z3="0.638769"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.579962"
                        y3="-5.270241"
                        z3="-1.296755"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.678405"
                        y3="-4.301768"
                        z3="1.281201"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.108909"
                        y3="-7.11185"
                        z3="-0.665438"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.160051"
                        y3="-6.631972"
                        z3="0.631769"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" 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 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5673,2.4287,.2942;1.6026,1.5322,-1.4731;-1.9397,-2.7767,-.7865;-2.5478,3.4182,.7434;4.258,2.3561,-.0057;3.8592,3.6222,-.697;2.8264,2.8573,.1286;4.5788,1.1134,-.8054;5.0886,2.4124,1.259;4.2786,4.9646,-.1376;3.7573,3.6719,-2.2045;1.6599,2.1871,-.469;-.651,1.844,-.1281;-.8344,.4481,.42;-1.707,2.7326,.366;-1.2998,-.5548,-.4136;-.5788,.1852,1.7604;-1.5179,-1.8295,.0933;-.7881,-1.092,2.2516;-1.2581,-2.1051,1.4293;-2.7817,-3.7678,-.3632;-3.9327,-3.4851,.3619;-2.48,-5.0699,-.7307;-4.7802,-4.5215,.7194;-3.3425,-6.0962,-.3748;-4.491,-5.8288,.3543;2.5958,3.3152,1.0842;4.4191,.2222,-.1963;3.9899,.9941,-1.7077;5.6328,1.1298,-1.0895;6.1494,2.5034,1.0172;4.828,3.2396,1.9161;4.9594,1.4931,1.8325;3.6032,5.7456,-.4905;4.2724,5.0045,.9496;5.2848,5.2234,-.4727;3.0761,4.4683,-2.5091;4.7371,3.9024,-2.6269;3.4053,2.7537,-2.6624;-.7133,1.8203,-1.2209;-1.4932,-.3615,-1.4615;-.2221,.9684,2.4161;-.5847,-1.3069,3.292;-1.4162,-3.0992,1.8264;-4.1695,-2.4656,.6388;-1.58,-5.2702,-1.2968;-5.6784,-4.3018,1.2812;-3.1089,-7.1118,-.6654;-5.1601,-6.632,.6318;</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">-1132.67499606</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2170.13908632</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3302.81408238</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5848.84793639</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2546.03385402</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.39830884</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.72331278</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00439087</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000078298335</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000078298335</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000156596670</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.665704990425</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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96.6104 96.6334 96.8411 96.9814 97.1892 97.2689 97.3124 97.5318 97.6399 97.7464 97.8933 98.0658 98.1775 98.2416 98.4222 98.5185 98.6214 98.7097 98.9312 99.2006 99.2623 99.4248 99.5166 99.7056 99.7429 99.9056 100.0577 100.2096 100.3124 100.6014 100.7229 101.0746 101.3003 101.6087 101.8039 102.0611 102.1576 102.4015 102.4905 102.6743 102.7299 103.0343 103.2415 103.6435 103.7763 104.0296 104.2932 104.3834 104.4947 104.7573 104.9231 104.9696 105.1520 105.2779 105.3884 105.4281 105.5163 105.5297 105.7356 105.9098 106.0579 106.1083 106.2956 106.4243 106.5196 106.5880 106.6856 106.8788 107.1760 107.3260 107.4737 107.6576 107.7757 107.8550 107.9817 108.2360 108.3641 108.4928 108.6198 108.9269 109.0305 109.1162 109.4150 109.5978 109.7732 109.9726 110.0285 110.4372 110.5201 110.5841 110.7917 110.9542 111.1084 111.3209 111.4985 111.5983 111.6279 111.9896 112.1134 112.3083 112.4551 112.5920 113.0780 113.1874 113.2301 113.2703 113.4780 113.6116 113.8314 113.9722 114.0275 114.2065 114.3234 114.4367 114.6382 114.7583 114.8587 114.9323 115.1535 115.3196 115.4807 115.5360 115.5892 115.7080 115.8968 116.3026 116.3823 116.4050 116.4735 116.8292 116.8440 117.1182 117.2984 117.4172 117.4356 117.4849 117.7986 117.9212 118.0402 118.1525 118.2461 118.4084 118.4606 118.5838 118.6259 118.8147 119.0390 119.1223 119.1934 119.4851 119.5497 119.8582 119.9193 119.9559 120.2192 120.3965 120.5425 120.6057 120.6966 121.0269 121.0723 121.1586 121.5457 121.7045 121.7534 121.9952 122.2235 122.2603 122.6138 122.7046 122.7796 123.2468 123.5624 123.9305 124.3524 124.4817 124.5676 124.8110 125.4466 125.7105 125.9724 126.3628 126.4678 126.6428 126.8672 127.0821 127.2265 127.5335 127.6974 127.8292 128.1560 128.2731 128.5718 128.9259 129.1707 129.2416 129.3719 129.4860 129.7641 129.8549 129.9620 130.0156 130.1734 130.2730 130.4192 130.7031 130.7803 130.9450 131.1555 131.2504 131.8155 132.1058 132.1970 132.5706 132.6316 132.6929 132.7919 133.0941 133.1832 133.5620 133.8072 134.1467 134.1952 134.3468 134.5964 134.7544 134.8520 135.2691 135.4006 135.7970 135.8194 136.1686 136.3229 136.6810 137.1364 137.6631 137.8968 137.9976 138.1758 138.3565 138.6317 139.0429 139.1059 139.1384 139.4249 140.6799 140.9419 141.2563 141.3856 141.5376 141.8158 142.1528 142.6448 143.0687 143.4454 143.6959 144.0239 144.0770 144.1408 144.1759 144.2942 144.3934 144.8399 145.2246 145.3879 145.4940 145.5590 145.6359 145.9419 146.0654 146.0984 146.4229 146.7789 146.9837 147.2548 147.5928 147.6632 148.0226 148.1312 148.3126 148.5087 148.8054 148.8514 148.9402 149.3310 149.6361 149.8004 149.9903 150.0725 150.5296 150.7559 150.9373 151.0264 151.9181 152.1008 152.3108 152.4267 152.6712 153.1155 153.6328 153.9545 154.1890 154.4585 154.6075 154.8228 155.5939 155.6272 155.7310 156.0145 156.5704 156.8768 156.9901 157.2029 157.2527 157.4007 157.9059 158.0948 158.7870 159.2480 159.3874 159.6124 159.7654 159.7958 160.5758 160.8983 161.2933 161.6054 162.2106 162.5963 162.7966 163.3097 164.1606 164.5172 165.5024 167.1400 167.9539 168.9060 170.4052 172.1072 172.8195 173.0676 173.1374 174.2939 176.4732 177.5863 178.8179 179.5650 180.8898 182.3298 184.9870 186.2807 186.9896 187.2764 189.2791 189.8989 191.9927 192.9092 193.8588 195.8915 196.7791 199.3322 201.9966 205.0819 206.4086 206.9982 617.9530 620.8588 625.8184 625.9488 631.1681 631.5743 632.5270 633.7501 634.2965 635.1765 635.8785 636.6810 636.8642 637.6254 640.9414 642.9657 646.0338 647.6406 649.7174 652.8206 657.3275 658.1027 876.5797 1201.1201 1212.7129 1214.9393</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">-0.276694 -0.385144 -0.296878 -0.004511 0.088066 0.080228 -0.123506 -0.272092 -0.256383 -0.253583 -0.278537 0.335211 0.312039 0.054348 -0.249281 -0.169565 -0.181851 0.183361 -0.115270 -0.134510 0.217890 -0.147196 -0.197352 -0.120265 -0.097324 -0.136535 0.075809 0.087783 0.105336 0.088157 0.092337 0.077546 0.090016 0.091478 0.077527 0.092399 0.088649 0.091147 0.104150 0.117727 0.110966 0.125200 0.128853 0.134867 0.135942 0.127459 0.129145 0.125976 0.126865</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">8.2767 8.3851 8.2969 7.0045 5.9119 5.9198 6.1235 6.2721 6.2564 6.2536 6.2785 5.6648 5.6880 5.9457 6.2493 6.1696 6.1819 5.8166 6.1153 6.1345 5.7821 6.1472 6.1974 6.1203 6.0973 6.1365 0.9242 0.9122 0.8947 0.9118 0.9077 0.9225 0.9100 0.9085 0.9225 0.9076 0.9114 0.9089 0.8958 0.8823 0.8890 0.8748 0.8711 0.8651 0.8641 0.8725 0.8709 0.8740 0.8731</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">-0.2767 -0.3851 -0.2969 -0.0045 0.0881 0.0802 -0.1235 -0.2721 -0.2564 -0.2536 -0.2785 0.3352 0.3120 0.0543 -0.2493 -0.1696 -0.1819 0.1834 -0.1153 -0.1345 0.2179 -0.1472 -0.1974 -0.1203 -0.0973 -0.1365 0.0758 0.0878 0.1053 0.0882 0.0923 0.0775 0.0900 0.0915 0.0775 0.0924 0.0886 0.0911 0.1042 0.1177 0.1110 0.1252 0.1289 0.1349 0.1359 0.1275 0.1291 0.1260 0.1269</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1140 2.1120 2.1052 3.1224 3.7168 3.7424 3.9354 3.9199 3.9083 3.9055 3.9249 4.1746 3.8321 3.6817 4.0200 4.0753 4.0203 3.9215 3.9609 3.9307 3.8229 3.9441 4.0312 3.9490 3.9364 3.9541 1.0334 1.0036 1.0174 0.9989 1.0013 1.0099 1.0061 1.0061 1.0103 1.0011 1.0033 0.9994 1.0166 1.0283 1.0247 1.0191 1.0012 1.0031 1.0026 1.0127 0.9997 0.9990 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1140 2.1120 2.1052 3.1224 3.7168 3.7424 3.9354 3.9199 3.9083 3.9055 3.9249 4.1746 3.8321 3.6817 4.0200 4.0753 4.0203 3.9215 3.9609 3.9307 3.8229 3.9441 4.0312 3.9490 3.9364 3.9541 1.0334 1.0036 1.0174 0.9989 1.0013 1.0099 1.0061 1.0061 1.0103 1.0011 1.0033 0.9994 1.0166 1.0283 1.0247 1.0191 1.0012 1.0031 1.0026 1.0127 0.9997 0.9990 1.0000</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">1.1061 0.8659 1.9226 0.9861 0.9335 3.0613 0.9465 0.8871 0.9492 0.9414 0.8766 0.9430 0.9515 1.0302 1.0420 0.9879 0.9945 0.9912 0.9945 0.9920 0.9927 0.9917 0.9910 0.9943 0.9897 0.9907 0.9942 0.9030 0.9329 1.0025 1.4156 1.3594 1.4514 0.9430 1.4690 0.9736 1.3797 1.4206 0.9712 0.9592 1.3755 1.4269 1.4346 0.9639 1.4359 0.9708 1.4305 0.9719 1.4289 0.9747 0.9765</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">-0.023024769</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.698020829817</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">30.82088 -29.62034 1.20054 11.04321 -11.90663 -0.86342 -0.38973 0.78557 0.39584</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.53084</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.89109</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
