<?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">4.2.1</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 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">Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.262637"
                        y3="1.388941"
                        z3="-2.834597"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.577222"
                        y3="1.364044"
                        z3="-0.567063"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.779942"
                        y3="-1.344859"
                        z3="2.536394"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.618159"
                        y3="-0.6784"
                        z3="0.36842"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.779212"
                        y3="-2.951836"
                        z3="0.934952"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.612795"
                        y3="-4.839836"
                        z3="0.156153"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.73572"
                        y3="0.772018"
                        z3="0.695101"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.048456"
                        y3="-0.852528"
                        z3="-0.993315"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.628539"
                        y3="0.600616"
                        z3="-1.257253"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.615239"
                        y3="1.23111"
                        z3="1.645795"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.117419"
                        y3="1.131911"
                        z3="1.206569"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.090997"
                        y3="-1.265497"
                        z3="-2.030588"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.170208"
                        y3="-1.76461"
                        z3="-1.04706"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.44658"
                        y3="2.751423"
                        z3="1.708836"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.718889"
                        y3="-1.590737"
                        z3="1.3564"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.016409"
                        y3="3.165695"
                        z3="1.916816"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.881544"
                        y3="2.757676"
                        z3="0.75641"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.993018"
                        y3="-3.96202"
                        z3="1.433156"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.754436"
                        y3="-3.551012"
                        z3="0.192496"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.766181"
                        y3="3.403964"
                        z3="-0.472224"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.766183"
                        y3="1.688118"
                        z3="0.846932"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.509167"
                        y3="-5.10914"
                        z3="0.915367"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.495697"
                        y3="2.995552"
                        z3="-1.575989"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.502656"
                        y3="1.259886"
                        z3="-0.248501"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.358682"
                        y3="1.916344"
                        z3="-1.458695"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.669616"
                        y3="0.858389"
                        z3="-2.315927"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.393427"
                        y3="0.790502"
                        z3="-0.902419"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.800703"
                        y3="0.833838"
                        z3="2.641454"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.319408"
                        y3="0.771115"
                        z3="1.314432"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.208393"
                        y3="2.214526"
                        z3="1.297239"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.884823"
                        y3="0.786232"
                        z3="0.514487"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.301984"
                        y3="0.696017"
                        z3="2.185279"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.972497"
                        y3="-0.6260"
                        z3="-1.982095"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.665473"
                        y3="-1.173295"
                        z3="-3.03095"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.401878"
                        y3="-2.300814"
                        z3="-1.917366"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.082747"
                        y3="-2.820691"
                        z3="-0.978389"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.883019"
                        y3="-1.523311"
                        z3="-0.257246"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.680397"
                        y3="-1.617115"
                        z3="-2.000732"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.049171"
                        y3="3.16513"
                        z3="2.520857"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.808297"
                        y3="3.218505"
                        z3="0.790956"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.065125"
                        y3="4.249256"
                        z3="2.051375"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.40096"
                        y3="2.724322"
                        z3="2.839928"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.156951"
                        y3="-3.769682"
                        z3="2.082636"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.560729"
                        y3="-2.990402"
                        z3="-0.25282"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.087855"
                        y3="4.242739"
                        z3="-0.575152"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.88389"
                        y3="1.170944"
                        z3="1.791851"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.148896"
                        y3="-6.116129"
                        z3="1.051545"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.394903"
                        y3="3.510768"
                        z3="-2.521363"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.183397"
                        y3="0.424439"
                        z3="-0.158654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
               </bondArray>
               <formula concise="C19H24ClN3O2">
                  <atomArray count="19 24 1 3 2" elementType="C H Cl N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.67519999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49nClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:-4.2626,1.3889,-2.8346;1.5772,1.364,-.5671;1.7799,-1.3449,2.5364;1.6182,-.6784,.3684;1.7792,-2.9518,.935;2.6128,-4.8398,.1562;1.7357,.772,.6951;1.0485,-.8525,-.9933;.6285,.6006,-1.2573;.6152,1.2311,1.6458;3.1174,1.1319,1.2066;2.091,-1.2655,-2.0306;-.1702,-1.7646,-1.0471;.4466,2.7514,1.7088;1.7189,-1.5907,1.3564;-1.0164,3.1657,1.9168;-1.8815,2.7577,.7564;.993,-3.962,1.4332;2.7544,-3.551,.1925;-1.7662,3.404,-.4722;-2.7662,1.6881,.8469;1.5092,-5.1091,.9154;-2.4957,2.9956,-1.576;-3.5027,1.2599,-.2485;-3.3587,1.9163,-1.4587;.6696,.8584,-2.3159;-.3934,.7905,-.9024;.8007,.8338,2.6415;-.3194,.7711,1.3144;3.2084,2.2145,1.2972;3.8848,.7862,.5145;3.302,.696,2.1853;2.9725,-.626,-1.9821;1.6655,-1.1733,-3.0309;2.4019,-2.3008,-1.9174;.0827,-2.8207,-.9784;-.883,-1.5233,-.2572;-.6804,-1.6171,-2.0007;1.0492,3.1651,2.5209;.8083,3.2185,.791;-1.0651,4.2493,2.0514;-1.401,2.7243,2.8399;.157,-3.7697,2.0826;3.5607,-2.9904,-.2528;-1.0879,4.2427,-.5752;-2.8839,1.1709,1.7919;1.1489,-6.1161,1.0515;-2.3949,3.5108,-2.5214;-4.1834,.4244,-.1587;</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">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1491</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">192</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1122</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2476.9181223673 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">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">LIBINT</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.823e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.416 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.342 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.767 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.26263724"
                                 y3="1.38894101"
                                 z3="-2.83459707">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.57722246"
                                 y3="1.36404405"
                                 z3="-0.56706264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.77994225"
                                 y3="-1.34485902"
                                 z3="2.53639407">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.61815861"
                                 y3="-0.67840033"
                                 z3="0.3684199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.77921195"
                                 y3="-2.95183622"
                                 z3="0.93495222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.61279527"
                                 y3="-4.8398362"
                                 z3="0.15615257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.73572043"
                                 y3="0.77201798"
                                 z3="0.69510147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.04845588"
                                 y3="-0.85252794"
                                 z3="-0.9933146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.62853944"
                                 y3="0.60061611"
                                 z3="-1.25725276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.6152393"
                                 y3="1.23110975"
                                 z3="1.64579463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.11741869"
                                 y3="1.13191113"
                                 z3="1.20656941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.09099681"
                                 y3="-1.26549741"
                                 z3="-2.03058805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.17020813"
                                 y3="-1.76460987"
                                 z3="-1.04705984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.4465803"
                                 y3="2.75142337"
                                 z3="1.7088355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.7188891"
                                 y3="-1.59073743"
                                 z3="1.35640038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.01640928"
                                 y3="3.16569487"
                                 z3="1.91681569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.88154441"
                                 y3="2.75767578"
                                 z3="0.75640987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.99301844"
                                 y3="-3.96202001"
                                 z3="1.43315596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.75443618"
                                 y3="-3.55101199"
                                 z3="0.19249572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.76618146"
                                 y3="3.40396448"
                                 z3="-0.47222382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.7661831"
                                 y3="1.68811799"
                                 z3="0.84693234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.5091673"
                                 y3="-5.10913983"
                                 z3="0.91536694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.49569662"
                                 y3="2.99555234"
                                 z3="-1.57598855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.50265626"
                                 y3="1.25988559"
                                 z3="-0.24850069">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.35868201"
                                 y3="1.91634384"
                                 z3="-1.45869474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.66961647"
                                 y3="0.85838921"
                                 z3="-2.31592653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.39342663"
                                 y3="0.79050162"
                                 z3="-0.90241862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.80070268"
                                 y3="0.83383754"
                                 z3="2.64145408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.31940808"
                                 y3="0.77111468"
                                 z3="1.31443224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.20839313"
                                 y3="2.214526"
                                 z3="1.29723892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.88482276"
                                 y3="0.78623169"
                                 z3="0.51448698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.30198434"
                                 y3="0.69601713"
                                 z3="2.18527922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.97249712"
                                 y3="-0.62599982"
                                 z3="-1.98209468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.66547327"
                                 y3="-1.17329505"
                                 z3="-3.03095025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.40187771"
                                 y3="-2.30081442"
                                 z3="-1.91736599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.08274743"
                                 y3="-2.82069106"
                                 z3="-0.97838903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.88301866"
                                 y3="-1.52331146"
                                 z3="-0.25724608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.68039748"
                                 y3="-1.61711471"
                                 z3="-2.00073211">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.04917124"
                                 y3="3.16512976"
                                 z3="2.52085691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.80829707"
                                 y3="3.21850547"
                                 z3="0.79095645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.06512505"
                                 y3="4.24925629"
                                 z3="2.05137469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.40096027"
                                 y3="2.7243224"
                                 z3="2.83992802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.15695135"
                                 y3="-3.76968184"
                                 z3="2.08263562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.56072938"
                                 y3="-2.99040169"
                                 z3="-0.25281989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.08785487"
                                 y3="4.24273876"
                                 z3="-0.57515208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.88388968"
                                 y3="1.17094449"
                                 z3="1.79185115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.14889639"
                                 y3="-6.11612883"
                                 z3="1.05154494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.3949034"
                                 y3="3.51076751"
                                 z3="-2.52136346">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.18339655"
                                 y3="0.42443905"
                                 z3="-0.15865376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                        </bondArray>
                        <formula concise="C19H24ClN3O2">
                           <atomArray count="19 24 1 3 2" elementType="C H Cl N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">337.67519999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49nClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:-4.2626,1.3889,-2.8346;1.5772,1.364,-.5671;1.7799,-1.3449,2.5364;1.6182,-.6784,.3684;1.7792,-2.9518,.935;2.6128,-4.8398,.1562;1.7357,.772,.6951;1.0485,-.8525,-.9933;.6285,.6006,-1.2573;.6152,1.2311,1.6458;3.1174,1.1319,1.2066;2.091,-1.2655,-2.0306;-.1702,-1.7646,-1.0471;.4466,2.7514,1.7088;1.7189,-1.5907,1.3564;-1.0164,3.1657,1.9168;-1.8815,2.7577,.7564;.993,-3.962,1.4332;2.7544,-3.551,.1925;-1.7662,3.404,-.4722;-2.7662,1.6881,.8469;1.5092,-5.1091,.9154;-2.4957,2.9956,-1.576;-3.5027,1.2599,-.2485;-3.3587,1.9163,-1.4587;.6696,.8584,-2.3159;-.3934,.7905,-.9024;.8007,.8338,2.6415;-.3194,.7711,1.3144;3.2084,2.2145,1.2972;3.8848,.7862,.5145;3.302,.696,2.1853;2.9725,-.626,-1.9821;1.6655,-1.1733,-3.031;2.4019,-2.3008,-1.9174;.0827,-2.8207,-.9784;-.883,-1.5233,-.2572;-.6804,-1.6171,-2.0007;1.0492,3.1651,2.5209;.8083,3.2185,.791;-1.0651,4.2493,2.0514;-1.401,2.7243,2.8399;.157,-3.7697,2.0826;3.5607,-2.9904,-.2528;-1.0879,4.2427,-.5752;-2.8839,1.1709,1.7919;1.1489,-6.1161,1.0515;-2.3949,3.5108,-2.5214;-4.1834,.4244,-.1587;</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="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</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 8</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="Cl"
                        id="a1"
                        x3="-4.262637"
                        y3="1.388941"
                        z3="-2.834597"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.577222"
                        y3="1.364044"
                        z3="-0.567063"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.779942"
                        y3="-1.344859"
                        z3="2.536394"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.618159"
                        y3="-0.6784"
                        z3="0.36842"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.779212"
                        y3="-2.951836"
                        z3="0.934952"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.612795"
                        y3="-4.839836"
                        z3="0.156153"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.73572"
                        y3="0.772018"
                        z3="0.695101"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.048456"
                        y3="-0.852528"
                        z3="-0.993315"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.628539"
                        y3="0.600616"
                        z3="-1.257253"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.615239"
                        y3="1.23111"
                        z3="1.645795"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.117419"
                        y3="1.131911"
                        z3="1.206569"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.090997"
                        y3="-1.265497"
                        z3="-2.030588"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.170208"
                        y3="-1.76461"
                        z3="-1.04706"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.44658"
                        y3="2.751423"
                        z3="1.708836"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.718889"
                        y3="-1.590737"
                        z3="1.3564"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.016409"
                        y3="3.165695"
                        z3="1.916816"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.881544"
                        y3="2.757676"
                        z3="0.75641"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.993018"
                        y3="-3.96202"
                        z3="1.433156"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.754436"
                        y3="-3.551012"
                        z3="0.192496"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.766181"
                        y3="3.403964"
                        z3="-0.472224"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.766183"
                        y3="1.688118"
                        z3="0.846932"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.509167"
                        y3="-5.10914"
                        z3="0.915367"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.495697"
                        y3="2.995552"
                        z3="-1.575989"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.502656"
                        y3="1.259886"
                        z3="-0.248501"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.358682"
                        y3="1.916344"
                        z3="-1.458695"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.669616"
                        y3="0.858389"
                        z3="-2.315927"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.393427"
                        y3="0.790502"
                        z3="-0.902419"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.800703"
                        y3="0.833838"
                        z3="2.641454"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.319408"
                        y3="0.771115"
                        z3="1.314432"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.208393"
                        y3="2.214526"
                        z3="1.297239"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.884823"
                        y3="0.786232"
                        z3="0.514487"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.301984"
                        y3="0.696017"
                        z3="2.185279"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.972497"
                        y3="-0.6260"
                        z3="-1.982095"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.665473"
                        y3="-1.173295"
                        z3="-3.03095"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.401878"
                        y3="-2.300814"
                        z3="-1.917366"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.082747"
                        y3="-2.820691"
                        z3="-0.978389"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.883019"
                        y3="-1.523311"
                        z3="-0.257246"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.680397"
                        y3="-1.617115"
                        z3="-2.000732"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.049171"
                        y3="3.16513"
                        z3="2.520857"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.808297"
                        y3="3.218505"
                        z3="0.790956"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.065125"
                        y3="4.249256"
                        z3="2.051375"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.40096"
                        y3="2.724322"
                        z3="2.839928"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.156951"
                        y3="-3.769682"
                        z3="2.082636"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.560729"
                        y3="-2.990402"
                        z3="-0.25282"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.087855"
                        y3="4.242739"
                        z3="-0.575152"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.88389"
                        y3="1.170944"
                        z3="1.791851"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.148896"
                        y3="-6.116129"
                        z3="1.051545"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.394903"
                        y3="3.510768"
                        z3="-2.521363"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.183397"
                        y3="0.424439"
                        z3="-0.158654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
               </bondArray>
               <formula concise="C19H24ClN3O2">
                  <atomArray count="19 24 1 3 2" elementType="C H Cl N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.67519999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49nClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:-4.2626,1.3889,-2.8346;1.5772,1.364,-.5671;1.7799,-1.3449,2.5364;1.6182,-.6784,.3684;1.7792,-2.9518,.935;2.6128,-4.8398,.1562;1.7357,.772,.6951;1.0485,-.8525,-.9933;.6285,.6006,-1.2573;.6152,1.2311,1.6458;3.1174,1.1319,1.2066;2.091,-1.2655,-2.0306;-.1702,-1.7646,-1.0471;.4466,2.7514,1.7088;1.7189,-1.5907,1.3564;-1.0164,3.1657,1.9168;-1.8815,2.7577,.7564;.993,-3.962,1.4332;2.7544,-3.551,.1925;-1.7662,3.404,-.4722;-2.7662,1.6881,.8469;1.5092,-5.1091,.9154;-2.4957,2.9956,-1.576;-3.5027,1.2599,-.2485;-3.3587,1.9163,-1.4587;.6696,.8584,-2.3159;-.3934,.7905,-.9024;.8007,.8338,2.6415;-.3194,.7711,1.3144;3.2084,2.2145,1.2972;3.8848,.7862,.5145;3.302,.696,2.1853;2.9725,-.626,-1.9821;1.6655,-1.1733,-3.0309;2.4019,-2.3008,-1.9174;.0827,-2.8207,-.9784;-.883,-1.5233,-.2572;-.6804,-1.6171,-2.0007;1.0492,3.1651,2.5209;.8083,3.2185,.791;-1.0651,4.2493,2.0514;-1.401,2.7243,2.8399;.157,-3.7697,2.0826;3.5607,-2.9904,-.2528;-1.0879,4.2427,-.5752;-2.8839,1.1709,1.7919;1.1489,-6.1161,1.0515;-2.3949,3.5108,-2.5214;-4.1834,.4244,-.1587;</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">-1513.49206290</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2476.91812237</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3990.41018527</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6990.49155398</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3000.08136871</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3021.68561611</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1508.19355321</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00351315</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">96.000177362854</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">96.000177362854</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">192.000354725708</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-124.310714575622</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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98.6964 98.7904 98.9010 99.1597 99.2352 99.4462 99.4950 99.5920 99.6660 99.8505 100.1179 100.1718 100.4360 100.4793 100.5584 100.8484 101.0420 101.2878 101.5265 101.6599 101.9955 102.1390 102.3613 102.4861 102.8410 103.0153 103.1637 103.2468 103.2844 103.5463 103.7613 103.8294 103.9324 104.1424 104.2229 104.4672 104.6139 104.7400 104.7612 104.9668 105.0604 105.2393 105.2969 105.4836 105.8439 105.8668 105.9769 106.2240 106.4808 106.5496 106.7029 106.8618 107.0484 107.1043 107.2905 107.4073 107.5155 107.7833 107.8195 108.2068 108.3225 108.4461 108.6488 108.7783 108.8645 109.0353 109.4846 109.6091 109.6811 109.8726 109.9245 110.1013 110.2825 110.5274 110.7109 110.8936 111.0215 111.3973 111.4706 111.5613 111.8364 111.8432 112.1459 112.4184 112.5019 112.6509 112.7230 112.9038 113.2352 113.4329 113.5698 113.7051 113.7220 114.0478 114.1258 114.3741 114.5352 114.6800 114.7936 114.8570 115.0313 115.1484 115.1722 115.3528 115.5242 115.6955 115.8219 116.0664 116.2202 116.2717 116.4559 116.5845 116.6612 116.8191 117.0137 117.1472 117.2943 117.3098 117.6199 117.7705 117.8577 118.0245 118.2716 118.3379 118.4728 118.5686 118.7834 118.8056 119.0364 119.1340 119.3521 119.5157 119.6501 119.8810 120.0310 120.0597 120.2369 120.5033 120.9500 121.0940 121.2190 121.4260 121.5567 121.7010 121.8458 122.0376 122.1804 122.4503 122.7317 122.8398 123.0807 123.1469 123.2846 123.4433 123.7625 123.9124 124.2506 124.7175 125.1103 125.1724 125.4964 125.8408 126.1210 126.2640 126.3408 126.5681 126.9276 127.3686 127.5370 127.6093 127.8018 127.9393 128.3041 128.5036 128.8749 129.1247 129.2759 129.4355 129.5676 129.9962 130.2841 130.4428 130.7098 130.8146 131.0553 131.3170 131.4857 131.5427 131.6449 131.7376 131.8084 132.1367 132.2151 132.4894 132.6474 133.0092 133.1983 133.4266 133.4662 133.6620 133.8992 134.0101 134.5005 134.5543 134.7113 134.9307 135.0373 135.2262 135.4027 135.5721 135.8204 136.1686 136.2438 136.5609 136.7394 137.3701 137.5569 137.7992 138.0692 138.2259 138.4464 138.7925 138.9062 139.2140 139.3313 139.4889 139.8212 139.9858 140.0416 140.1699 140.2910 140.6300 141.0329 141.7402 141.8709 142.0422 142.2015 142.3934 142.5941 142.8864 143.0411 143.2281 143.5628 143.7132 144.0375 144.2775 144.3762 144.8451 145.0352 145.3951 145.4231 145.6364 145.6928 146.0240 146.4497 146.4772 146.7322 146.9312 147.1011 147.5027 147.6316 147.8485 147.9291 147.9962 148.1946 148.3264 148.3953 148.5823 148.8647 149.1269 149.4081 149.5584 149.7767 149.9638 150.3667 150.5832 150.7267 150.9715 151.2810 151.3237 151.4712 151.7224 152.0796 152.3586 152.5532 152.9449 153.1106 153.4114 153.5109 153.7325 153.8640 154.2004 155.0097 155.1462 155.3272 155.4176 155.7426 156.1257 156.1688 156.3565 156.5293 156.8276 157.0816 157.2893 157.6448 157.8695 158.0878 158.1852 158.4215 158.4858 158.5904 159.2121 159.3904 159.7064 160.3177 160.9073 161.1070 161.4193 161.4937 161.9948 162.3174 162.5729 162.8860 162.9799 163.3175 164.3804 165.0701 166.3180 167.2737 167.8703 169.2057 170.3083 170.9171 171.1643 171.9146 173.5192 176.3820 176.9362 177.8386 178.3888 178.7315 179.9107 184.0345 184.9093 189.6354 190.0447 191.4765 194.2935 195.9228 197.0866 199.0554 204.3517 206.2159 221.5732 222.8561 223.9733 227.2137 229.6291 294.8924 297.3003 312.5579 619.1005 627.0208 627.7748 629.1464 630.3319 633.9363 635.1200 637.1833 640.2699 642.4484 642.9368 644.0088 644.8925 647.2706 647.9524 648.2542 649.9722 651.6742 655.3354 712.9908 884.3388 902.8488 909.6322 1201.8961 1216.9428</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">Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.080098 -0.344092 -0.370551 -0.095226 -0.030910 -0.296706 0.350727 0.067081 0.140685 -0.249605 -0.289094 -0.351126 -0.320475 -0.167472 0.327182 -0.137974 0.095682 -0.126458 0.005061 -0.187339 -0.193791 -0.077260 -0.128399 -0.128144 0.082170 0.096332 0.002411 0.126296 0.055660 0.102102 0.093258 0.109812 0.117699 0.094365 0.115640 0.118052 0.095545 0.109312 0.090509 0.087477 0.098373 0.084386 0.144400 0.152170 0.113324 0.123615 0.129162 0.122764 0.123468</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">Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">17.0801 8.3441 8.3706 7.0952 7.0309 7.2967 5.6493 5.9329 5.8593 6.2496 6.2891 6.3511 6.3205 6.1675 5.6728 6.1380 5.9043 6.1265 5.9949 6.1873 6.1938 6.0773 6.1284 6.1281 5.9178 0.9037 0.9976 0.8737 0.9443 0.8979 0.9067 0.8902 0.8823 0.9056 0.8844 0.8819 0.9045 0.8907 0.9095 0.9125 0.9016 0.9156 0.8556 0.8478 0.8867 0.8764 0.8708 0.8772 0.8765</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">17.0000 8.0000 8.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.0801 -0.3441 -0.3706 -0.0952 -0.0309 -0.2967 0.3507 0.0671 0.1407 -0.2496 -0.2891 -0.3511 -0.3205 -0.1675 0.3272 -0.1380 0.0957 -0.1265 0.0051 -0.1873 -0.1938 -0.0773 -0.1284 -0.1281 0.0822 0.0963 0.0024 0.1263 0.0557 0.1021 0.0933 0.1098 0.1177 0.0944 0.1156 0.1181 0.0955 0.1093 0.0905 0.0875 0.0984 0.0844 0.1444 0.1522 0.1133 0.1236 0.1292 0.1228 0.1235</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">1.2270 2.0167 2.1310 3.1325 3.2640 3.1277 4.0914 4.0245 3.9225 3.8475 3.9179 3.9308 3.9418 3.8458 4.2657 3.8935 3.5999 3.9181 4.0560 3.9667 3.9309 4.0250 3.9816 3.9716 3.8995 0.9964 1.0275 1.0383 1.0176 1.0041 1.0162 1.0147 1.0046 1.0089 1.0057 0.9969 1.0027 1.0079 1.0082 1.0288 1.0059 1.0097 1.0114 0.9920 1.0111 1.0070 1.0085 1.0115 1.0109</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">1.2270 2.0167 2.1310 3.1325 3.2640 3.1277 4.0914 4.0245 3.9225 3.8475 3.9179 3.9308 3.9418 3.8458 4.2657 3.8935 3.5999 3.9181 4.0560 3.9667 3.9309 4.0250 3.9816 3.9716 3.8995 0.9964 1.0275 1.0383 1.0176 1.0041 1.0162 1.0147 1.0046 1.0089 1.0057 0.9969 1.0027 1.0079 1.0082 1.0288 1.0059 1.0097 1.0114 0.9920 1.0111 1.0070 1.0085 1.0115 1.0109</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">1.0225 0.9632 0.9723 1.9696 0.9197 0.9451 1.2574 0.9704 1.1148 1.1621 1.7230 1.3243 0.9617 0.9249 0.9481 0.9567 0.9394 0.9734 0.9938 0.8813 0.9922 1.0095 0.9810 0.9931 0.9923 0.9896 0.9880 0.9903 0.9918 0.9886 0.9862 0.9150 0.9926 1.0311 0.8979 1.0147 1.0185 1.3534 1.3317 1.6612 0.9707 0.9719 1.4574 0.9906 1.4330 0.9929 0.9846 1.3749 0.9801 1.3927 0.9811</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 24 1 6 1 8 2 14 3 6 3 7 3 14 4 14 4 17 4 18 5 18 5 21 6 9 6 10 7 8 7 11 7 12 8 25 8 26 9 13 9 27 9 28 10 29 10 30 10 31 11 32 11 33 11 34 12 35 12 36 12 37 13 15 13 38 13 39 15 16 15 40 15 41 16 19 16 20 17 21 17 42 18 43 19 22 19 44 20 23 20 45 21 46 22 24 22 47 23 24 23 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.031314490</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1513.523377388317</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">15.95011 -16.51684 -0.56673 4.11834 -2.77639 1.34195 7.84205 -8.04936 -0.20731</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.47139</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.73999</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
