<?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="-5.179268"
                        y3="-0.929701"
                        z3="1.318295"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.008071"
                        y3="1.591796"
                        z3="0.621338"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.620435"
                        y3="-1.98758"
                        z3="-1.897301"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.60707"
                        y3="-0.462123"
                        z3="-0.217004"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.657628"
                        y3="-1.653579"
                        z3="-0.828572"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.428019"
                        y3="-2.040566"
                        z3="-1.432693"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.960099"
                        y3="0.660616"
                        z3="0.534215"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.069494"
                        y3="-0.237393"
                        z3="-0.298771"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.200963"
                        y3="0.869429"
                        z3="0.746007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.819211"
                        y3="1.317443"
                        z3="-0.235441"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53112"
                        y3="0.246123"
                        z3="1.948468"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.870189"
                        y3="-1.468419"
                        z3="0.099452"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.506456"
                        y3="0.29996"
                        z3="-1.663316"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.355034"
                        y3="2.642917"
                        z3="0.362205"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.041357"
                        y3="-1.383465"
                        z3="-1.027448"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.985901"
                        y3="3.097001"
                        z3="-0.229324"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.100142"
                        y3="2.149613"
                        z3="0.119348"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.012381"
                        y3="-2.051313"
                        z3="0.305266"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.249193"
                        y3="-1.693202"
                        z3="-1.846779"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.56848"
                        y3="1.211701"
                        z3="-0.792646"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.632807"
                        y3="2.132119"
                        z3="1.406374"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.293183"
                        y3="-2.27833"
                        z3="-0.093698"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.521004"
                        y3="0.268317"
                        z3="-0.439559"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.588505"
                        y3="1.202243"
                        z3="1.778297"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.020361"
                        y3="0.267397"
                        z3="0.849665"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.328355"
                        y3="0.455713"
                        z3="1.756598"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.040789"
                        y3="1.53489"
                        z3="0.54473"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.026775"
                        y3="0.632288"
                        z3="-0.259233"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.133937"
                        y3="1.478116"
                        z3="-1.271243"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.554577"
                        y3="1.11521"
                        z3="2.60458"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.194432"
                        y3="-0.508259"
                        z3="2.371647"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.51666"
                        y3="-0.145049"
                        z3="1.964504"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.527649"
                        y3="-1.867109"
                        z3="1.055531"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.922685"
                        y3="-1.200456"
                        z3="0.207605"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.805689"
                        y3="-2.256532"
                        z3="-0.646571"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.361542"
                        y3="-0.42945"
                        z3="-2.454413"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.960026"
                        y3="1.207949"
                        z3="-1.920981"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.56826"
                        y3="0.550693"
                        z3="-1.629416"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.237131"
                        y3="2.555923"
                        z3="1.445478"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.108153"
                        y3="3.414583"
                        z3="0.195872"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.898905"
                        y3="3.188745"
                        z3="-1.315249"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.215614"
                        y3="4.097377"
                        z3="0.145501"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.479575"
                        y3="-2.187449"
                        z3="1.250819"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.023032"
                        y3="-1.443665"
                        z3="-2.860348"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.169379"
                        y3="1.194042"
                        z3="-1.799324"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.292034"
                        y3="2.855485"
                        z3="2.138223"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.125678"
                        y3="-2.601226"
                        z3="0.5109"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.837703"
                        y3="-0.476398"
                        z3="-1.155341"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.990808"
                        y3="1.198947"
                        z3="2.78193"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" 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 a46" order="S"/>
                  <bond atomRefs2="a21 a24" 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:-5.1793,-.9297,1.3183;3.0081,1.5918,.6213;2.6204,-1.9876,-1.8973;2.6071,-.4621,-.217;.6576,-1.6536,-.8286;-1.428,-2.0406,-1.4327;1.9601,.6606,.5342;4.0695,-.2374,-.2988;4.201,.8694,.746;.8192,1.3174,-.2354;1.5311,.2461,1.9485;4.8702,-1.4684,.0995;4.5065,.3,-1.6633;.355,2.6429,.3622;2.0414,-1.3835,-1.0274;-.9859,3.097,-.2293;-2.1001,2.1496,.1193;-.0124,-2.0513,.3053;-.2492,-1.6932,-1.8468;-2.5685,1.2117,-.7926;-2.6328,2.1321,1.4064;-1.2932,-2.2783,-.0937;-3.521,.2683,-.4396;-3.5885,1.2022,1.7783;-4.0204,.2674,.8497;4.3284,.4557,1.7566;5.0408,1.5349,.5447;-.0268,.6323,-.2592;1.1339,1.4781,-1.2712;1.5546,1.1152,2.6046;2.1944,-.5083,2.3716;.5167,-.145,1.9645;4.5276,-1.8671,1.0555;5.9227,-1.2005,.2076;4.8057,-2.2565,-.6466;4.3615,-.4294,-2.4544;3.96,1.2079,-1.921;5.5683,.5507,-1.6294;.2371,2.5559,1.4455;1.1082,3.4146,.1959;-.8989,3.1887,-1.3152;-1.2156,4.0974,.1455;.4796,-2.1874,1.2508;.023,-1.4437,-2.8603;-2.1694,1.194,-1.7993;-2.292,2.8555,2.1382;-2.1257,-2.6012,.5109;-3.8377,-.4764,-1.1553;-3.9908,1.1989,2.7819;</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">2503.7003939312 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">6.602e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.410 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">1.015 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.429 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="-5.17926803"
                                 y3="-0.92970081"
                                 z3="1.3182951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.00807146"
                                 y3="1.59179614"
                                 z3="0.62133848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.62043455"
                                 y3="-1.98757986"
                                 z3="-1.89730097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.60707001"
                                 y3="-0.46212298"
                                 z3="-0.21700415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.65762766"
                                 y3="-1.65357869"
                                 z3="-0.82857246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.42801899"
                                 y3="-2.04056582"
                                 z3="-1.43269267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.96009893"
                                 y3="0.66061637"
                                 z3="0.53421502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.06949368"
                                 y3="-0.2373926"
                                 z3="-0.29877109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.20096337"
                                 y3="0.86942884"
                                 z3="0.74600701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.81921105"
                                 y3="1.31744296"
                                 z3="-0.23544118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.53112026"
                                 y3="0.24612264"
                                 z3="1.94846776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.87018891"
                                 y3="-1.46841929"
                                 z3="0.099452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.50645571"
                                 y3="0.29995976"
                                 z3="-1.66331555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.35503385"
                                 y3="2.64291674"
                                 z3="0.36220524">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.04135747"
                                 y3="-1.38346516"
                                 z3="-1.02744813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.9859008"
                                 y3="3.09700056"
                                 z3="-0.22932396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.10014167"
                                 y3="2.14961324"
                                 z3="0.11934818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.012381"
                                 y3="-2.05131334"
                                 z3="0.30526598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.24919309"
                                 y3="-1.69320193"
                                 z3="-1.84677889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.56848046"
                                 y3="1.21170053"
                                 z3="-0.79264558">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.63280708"
                                 y3="2.13211907"
                                 z3="1.40637396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.29318285"
                                 y3="-2.27832975"
                                 z3="-0.09369823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.52100408"
                                 y3="0.26831723"
                                 z3="-0.43955943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.58850476"
                                 y3="1.20224315"
                                 z3="1.77829658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.02036058"
                                 y3="0.26739713"
                                 z3="0.84966528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.3283546"
                                 y3="0.45571289"
                                 z3="1.75659761">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.04078928"
                                 y3="1.53488954"
                                 z3="0.54473016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.02677509"
                                 y3="0.63228807"
                                 z3="-0.25923294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.133937"
                                 y3="1.47811604"
                                 z3="-1.27124256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.55457705"
                                 y3="1.11520986"
                                 z3="2.60457962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.19443242"
                                 y3="-0.50825874"
                                 z3="2.37164715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.51665977"
                                 y3="-0.14504856"
                                 z3="1.96450389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.52764879"
                                 y3="-1.86710886"
                                 z3="1.05553077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.92268526"
                                 y3="-1.20045601"
                                 z3="0.20760545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.80568941"
                                 y3="-2.25653219"
                                 z3="-0.64657091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.36154234"
                                 y3="-0.4294497"
                                 z3="-2.45441273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.96002634"
                                 y3="1.20794858"
                                 z3="-1.92098052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.56825999"
                                 y3="0.55069261"
                                 z3="-1.62941556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.23713117"
                                 y3="2.55592295"
                                 z3="1.44547814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.10815261"
                                 y3="3.41458251"
                                 z3="0.19587199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.89890525"
                                 y3="3.18874479"
                                 z3="-1.31524857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.21561436"
                                 y3="4.09737706"
                                 z3="0.14550054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.47957503"
                                 y3="-2.18744869"
                                 z3="1.25081946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.02303203"
                                 y3="-1.44366525"
                                 z3="-2.86034788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.1693792"
                                 y3="1.19404246"
                                 z3="-1.79932426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.2920339"
                                 y3="2.85548469"
                                 z3="2.13822328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.12567823"
                                 y3="-2.60122609"
                                 z3="0.51090043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.8377034"
                                 y3="-0.47639844"
                                 z3="-1.15534092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.99080847"
                                 y3="1.19894696"
                                 z3="2.78193039">
                              <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 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a21" 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 a46" order="S"/>
                           <bond atomRefs2="a21 a24" 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:-5.1793,-.9297,1.3183;3.0081,1.5918,.6213;2.6204,-1.9876,-1.8973;2.6071,-.4621,-.217;.6576,-1.6536,-.8286;-1.428,-2.0406,-1.4327;1.9601,.6606,.5342;4.0695,-.2374,-.2988;4.201,.8694,.746;.8192,1.3174,-.2354;1.5311,.2461,1.9485;4.8702,-1.4684,.0995;4.5065,.3,-1.6633;.355,2.6429,.3622;2.0414,-1.3835,-1.0274;-.9859,3.097,-.2293;-2.1001,2.1496,.1193;-.0124,-2.0513,.3053;-.2492,-1.6932,-1.8468;-2.5685,1.2117,-.7926;-2.6328,2.1321,1.4064;-1.2932,-2.2783,-.0937;-3.521,.2683,-.4396;-3.5885,1.2022,1.7783;-4.0204,.2674,.8497;4.3284,.4557,1.7566;5.0408,1.5349,.5447;-.0268,.6323,-.2592;1.1339,1.4781,-1.2712;1.5546,1.1152,2.6046;2.1944,-.5083,2.3716;.5167,-.145,1.9645;4.5276,-1.8671,1.0555;5.9227,-1.2005,.2076;4.8057,-2.2565,-.6466;4.3615,-.4294,-2.4544;3.96,1.2079,-1.921;5.5683,.5507,-1.6294;.2371,2.5559,1.4455;1.1082,3.4146,.1959;-.8989,3.1887,-1.3152;-1.2156,4.0974,.1455;.4796,-2.1874,1.2508;.023,-1.4437,-2.8603;-2.1694,1.194,-1.7993;-2.292,2.8555,2.1382;-2.1257,-2.6012,.5109;-3.8377,-.4764,-1.1553;-3.9908,1.1989,2.7819;</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="-5.179268"
                        y3="-0.929701"
                        z3="1.318295"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.008071"
                        y3="1.591796"
                        z3="0.621338"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.620435"
                        y3="-1.98758"
                        z3="-1.897301"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.60707"
                        y3="-0.462123"
                        z3="-0.217004"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.657628"
                        y3="-1.653579"
                        z3="-0.828572"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.428019"
                        y3="-2.040566"
                        z3="-1.432693"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.960099"
                        y3="0.660616"
                        z3="0.534215"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.069494"
                        y3="-0.237393"
                        z3="-0.298771"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.200963"
                        y3="0.869429"
                        z3="0.746007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.819211"
                        y3="1.317443"
                        z3="-0.235441"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53112"
                        y3="0.246123"
                        z3="1.948468"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.870189"
                        y3="-1.468419"
                        z3="0.099452"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.506456"
                        y3="0.29996"
                        z3="-1.663316"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.355034"
                        y3="2.642917"
                        z3="0.362205"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.041357"
                        y3="-1.383465"
                        z3="-1.027448"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.985901"
                        y3="3.097001"
                        z3="-0.229324"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.100142"
                        y3="2.149613"
                        z3="0.119348"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.012381"
                        y3="-2.051313"
                        z3="0.305266"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.249193"
                        y3="-1.693202"
                        z3="-1.846779"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.56848"
                        y3="1.211701"
                        z3="-0.792646"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.632807"
                        y3="2.132119"
                        z3="1.406374"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.293183"
                        y3="-2.27833"
                        z3="-0.093698"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.521004"
                        y3="0.268317"
                        z3="-0.439559"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.588505"
                        y3="1.202243"
                        z3="1.778297"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.020361"
                        y3="0.267397"
                        z3="0.849665"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.328355"
                        y3="0.455713"
                        z3="1.756598"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.040789"
                        y3="1.53489"
                        z3="0.54473"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.026775"
                        y3="0.632288"
                        z3="-0.259233"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.133937"
                        y3="1.478116"
                        z3="-1.271243"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.554577"
                        y3="1.11521"
                        z3="2.60458"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.194432"
                        y3="-0.508259"
                        z3="2.371647"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.51666"
                        y3="-0.145049"
                        z3="1.964504"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.527649"
                        y3="-1.867109"
                        z3="1.055531"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.922685"
                        y3="-1.200456"
                        z3="0.207605"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.805689"
                        y3="-2.256532"
                        z3="-0.646571"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.361542"
                        y3="-0.42945"
                        z3="-2.454413"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.960026"
                        y3="1.207949"
                        z3="-1.920981"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.56826"
                        y3="0.550693"
                        z3="-1.629416"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.237131"
                        y3="2.555923"
                        z3="1.445478"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.108153"
                        y3="3.414583"
                        z3="0.195872"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.898905"
                        y3="3.188745"
                        z3="-1.315249"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.215614"
                        y3="4.097377"
                        z3="0.145501"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.479575"
                        y3="-2.187449"
                        z3="1.250819"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.023032"
                        y3="-1.443665"
                        z3="-2.860348"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.169379"
                        y3="1.194042"
                        z3="-1.799324"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.292034"
                        y3="2.855485"
                        z3="2.138223"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.125678"
                        y3="-2.601226"
                        z3="0.5109"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.837703"
                        y3="-0.476398"
                        z3="-1.155341"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.990808"
                        y3="1.198947"
                        z3="2.78193"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" 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 a46" order="S"/>
                  <bond atomRefs2="a21 a24" 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:-5.1793,-.9297,1.3183;3.0081,1.5918,.6213;2.6204,-1.9876,-1.8973;2.6071,-.4621,-.217;.6576,-1.6536,-.8286;-1.428,-2.0406,-1.4327;1.9601,.6606,.5342;4.0695,-.2374,-.2988;4.201,.8694,.746;.8192,1.3174,-.2354;1.5311,.2461,1.9485;4.8702,-1.4684,.0995;4.5065,.3,-1.6633;.355,2.6429,.3622;2.0414,-1.3835,-1.0274;-.9859,3.097,-.2293;-2.1001,2.1496,.1193;-.0124,-2.0513,.3053;-.2492,-1.6932,-1.8468;-2.5685,1.2117,-.7926;-2.6328,2.1321,1.4064;-1.2932,-2.2783,-.0937;-3.521,.2683,-.4396;-3.5885,1.2022,1.7783;-4.0204,.2674,.8497;4.3284,.4557,1.7566;5.0408,1.5349,.5447;-.0268,.6323,-.2592;1.1339,1.4781,-1.2712;1.5546,1.1152,2.6046;2.1944,-.5083,2.3716;.5167,-.145,1.9645;4.5276,-1.8671,1.0555;5.9227,-1.2005,.2076;4.8057,-2.2565,-.6466;4.3615,-.4294,-2.4544;3.96,1.2079,-1.921;5.5683,.5507,-1.6294;.2371,2.5559,1.4455;1.1082,3.4146,.1959;-.8989,3.1887,-1.3152;-1.2156,4.0974,.1455;.4796,-2.1874,1.2508;.023,-1.4437,-2.8603;-2.1694,1.194,-1.7993;-2.292,2.8555,2.1382;-2.1257,-2.6012,.5109;-3.8377,-.4764,-1.1553;-3.9908,1.1989,2.7819;</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">-1513.49168650</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2503.70039393</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4017.19208043</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7044.57320869</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3027.38112826</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3021.69707423</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1508.20538773</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00350503</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">96.000360905804</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">96.000360905804</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">192.000721811608</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-124.313417372314</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1122">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1122">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1122"
                            units="nonsi:electronvolt">-2765.0776 -524.1188 -522.9363 -394.3190 -393.7755 -392.0580 -283.8348 -282.8816 -281.4391 -281.3453 -281.2942 -281.2251 -280.5987 -280.0979 -280.0629 -279.9870 -279.9079 -279.8807 -279.8635 -279.8554 -279.8483 -279.8206 -279.7677 -279.6615 -279.4721 -260.3769 -199.2109 -198.9823 -198.9741 -33.1299 -32.5985 -31.0799 -28.9454 -27.5532 -27.4041 -26.3451 -25.9827 -25.0199 -24.1428 -23.7901 -23.7566 -23.1406 -22.3575 -22.2422 -21.7992 -21.6302 -20.4165 -19.9970 -19.7408 -19.3689 -18.9584 -18.6007 -18.5169 -17.8076 -16.9422 -16.8025 -16.2860 -15.9239 -15.9038 -15.8556 -15.5293 -15.4135 -15.1739 -14.9549 -14.9397 -14.8084 -14.5480 -14.4346 -14.3345 -14.1185 -13.9966 -13.9177 -13.9015 -13.8747 -13.5680 -13.4465 -13.1997 -13.0506 -12.9687 -12.6536 -12.4635 -12.3008 -12.2584 -11.8538 -11.7942 -11.5582 -11.5185 -10.9856 -10.8352 -10.4065 -10.3003 -10.1231 -9.7308 -9.4401 -8.9764 -8.7653 1.3804 1.5563 1.7716 2.5301 2.9236 3.0108 3.2309 3.3159 3.4191 3.6887 3.7354 3.9987 4.1258 4.2018 4.3683 4.4614 4.5927 4.6814 4.7383 4.8829 4.9686 5.1247 5.2211 5.3236 5.4005 5.5215 5.7012 5.8084 5.8492 5.9250 6.0828 6.1197 6.1708 6.3799 6.4530 6.6340 6.7859 6.8931 6.9378 7.0265 7.1557 7.3924 7.5498 7.5818 7.6325 7.8041 8.0467 8.1031 8.2990 8.4407 8.4783 8.5879 8.7585 8.9882 9.0410 9.1580 9.1781 9.2441 9.3746 9.5088 9.5466 9.8016 9.8155 9.9417 10.0207 10.2699 10.3705 10.5044 10.5889 10.6628 10.8626 10.9662 11.0585 11.1109 11.1551 11.3714 11.5241 11.6356 11.6660 11.7107 11.8071 11.9432 12.1669 12.1722 12.3348 12.4473 12.4795 12.5361 12.6409 12.7061 12.8504 12.9632 12.9875 13.0350 13.2261 13.3095 13.3660 13.4338 13.5872 13.7061 13.8194 13.9412 13.9888 14.0864 14.1406 14.2622 14.3517 14.4846 14.5581 14.5892 14.6500 14.7156 14.7957 14.8933 14.9763 15.0037 15.2256 15.2752 15.3401 15.4254 15.5004 15.6590 15.6753 15.8870 15.9448 16.0676 16.1499 16.2332 16.3735 16.4507 16.6458 16.7446 16.7681 16.8749 17.0356 17.2015 17.3336 17.5142 17.6655 17.7973 17.9122 18.0409 18.1681 18.3570 18.3908 18.4669 18.5701 18.7486 18.8878 19.0955 19.1756 19.2993 19.3733 19.7833 19.9489 20.1312 20.2449 20.3616 20.5087 20.7738 21.0012 21.1068 21.2329 21.2421 21.3171 21.5122 21.6494 21.8471 21.9828 22.0822 22.3543 22.4870 22.5202 22.5714 22.8391 22.9362 23.0292 23.0854 23.3145 23.4472 23.7764 23.8632 23.9951 24.0324 24.1870 24.2264 24.4915 24.6346 24.8104 24.8312 25.1784 25.3798 25.4873 25.5980 25.7948 26.0395 26.0774 26.1444 26.2685 26.3612 26.6224 26.7266 27.0477 27.1158 27.3511 27.5445 27.7313 27.7596 28.0837 28.1355 28.4543 28.5018 28.5863 28.6945 28.7821 28.9732 29.0130 29.2308 29.2886 29.6111 29.6236 29.8564 29.9389 30.1466 30.2514 30.3285 30.4546 30.5811 30.6416 31.0115 31.1625 31.1855 31.3133 31.4038 31.5863 31.6399 31.7524 31.9201 32.1065 32.3859 32.4382 32.5358 32.5984 32.7239 32.7793 32.8191 33.0236 33.2854 33.4609 33.4947 33.7212 33.9525 34.0687 34.1656 34.2701 34.3686 34.5029 34.6419 34.9583 35.0608 35.2256 35.4046 35.7003 35.8670 35.8866 36.0594 36.1698 36.4624 36.7134 36.7619 36.8538 37.0260 37.2229 37.2934 37.3737 37.7131 37.7791 37.9206 37.9772 38.1690 38.3386 38.4287 38.4380 38.5547 38.7992 38.9382 39.0288 39.0888 39.2744 39.3331 39.5234 39.6020 39.7116 39.8124 39.9415 40.1063 40.1714 40.3389 40.6493 40.7046 40.8732 40.9047 41.1488 41.3328 41.3780 41.5232 41.7586 41.8897 41.9394 42.2285 42.4376 42.5612 42.6816 42.9085 43.0425 43.0718 43.1571 43.5380 43.5723 43.7323 43.7961 43.9112 44.1075 44.2033 44.3023 44.3535 44.5152 44.6155 44.7102 44.7750 44.8134 44.9921 45.2414 45.3249 45.4711 45.6821 45.7835 45.8492 46.0768 46.1682 46.4688 46.5420 46.6815 46.8402 46.9598 47.0868 47.2449 47.3795 47.6697 47.7250 47.8578 47.9137 48.3999 48.5144 48.6523 48.7687 48.8696 49.0522 49.1823 49.2576 49.5451 49.7109 49.8457 50.0675 50.3666 50.5808 50.8419 50.9202 51.0131 51.1397 51.2610 51.3842 51.6070 51.9401 51.9961 52.0557 52.2477 52.5759 52.6271 52.7953 53.1035 53.1992 53.4314 53.4572 53.9145 54.0363 54.4910 54.6619 54.8398 55.1571 55.3420 55.4293 55.8176 56.0759 56.2430 56.4244 56.9194 57.0873 57.2337 57.3397 57.5627 57.9653 58.1497 58.1910 58.8218 59.1111 59.1198 59.3588 59.4808 59.5860 59.6261 59.9499 60.0794 60.2353 60.5329 60.6673 61.1210 61.3145 61.5131 61.6991 61.8502 61.9086 62.1707 62.5674 62.9100 63.1261 63.3369 63.3891 63.5867 63.8337 63.9505 64.0891 64.5172 64.6522 64.8003 64.8802 65.3260 65.5173 65.6372 65.7120 65.8849 66.2189 66.3175 66.5515 66.8214 66.9468 67.3505 67.6412 67.9425 67.9960 68.2692 68.3551 68.6572 68.7735 68.9704 69.1359 69.5867 69.9122 70.4864 70.6672 70.9149 71.0506 71.2014 71.5827 71.7222 71.8283 72.3840 72.6697 72.7444 72.9405 73.3410 73.5413 73.8188 73.9946 74.3747 74.5494 74.7158 74.9214 75.0870 75.2841 75.5152 75.7446 76.2475 76.3842 76.4601 76.6399 76.7515 76.8122 77.1388 77.5838 77.7195 77.8958 78.0126 78.1203 78.1841 78.2365 78.6034 78.7128 78.8657 78.9919 79.0992 79.1783 79.3264 79.5792 79.6472 79.7097 79.9860 80.0185 80.1583 80.1793 80.6065 80.7152 80.7711 81.1205 81.2378 81.3020 81.4222 81.4823 81.7010 81.8996 82.0122 82.2196 82.2768 82.5108 82.6557 82.8733 82.9023 83.0376 83.0990 83.2409 83.4623 83.5949 83.7343 83.9096 83.9718 84.0312 84.2065 84.3535 84.5940 84.7474 84.8753 85.0159 85.2369 85.3541 85.4779 85.6243 85.8217 85.9105 86.0377 86.1386 86.3860 86.4183 86.5614 86.7082 86.8192 87.1093 87.1684 87.3172 87.4378 87.5683 87.8160 88.0602 88.0653 88.2150 88.3631 88.4844 88.5585 88.8257 88.9177 89.1704 89.2905 89.3575 89.3940 89.6911 89.7338 89.9751 90.0782 90.2607 90.3713 90.4580 90.6562 90.6983 90.8640 90.9795 91.2278 91.2670 91.3628 91.6421 91.7453 91.7838 92.0103 92.1079 92.1962 92.3678 92.4718 92.5672 92.6842 92.7372 92.8705 93.0374 93.1250 93.2253 93.2995 93.4322 93.5293 93.7117 93.8459 93.9716 94.1938 94.3161 94.4342 94.4936 94.6015 94.6636 94.8122 95.0051 95.1260 95.3939 95.6842 95.7652 95.8304 95.9543 96.2708 96.3688 96.5593 96.7890 96.8314 96.9253 97.0231 97.1550 97.3352 97.4915 97.6739 97.7146 97.9945 98.0582 98.3331 98.4365 98.5039 98.6185 98.8189 98.8771 99.0213 99.1284 99.2182 99.4003 99.5670 99.7658 99.8158 99.9152 100.1140 100.3237 100.4553 100.6234 100.6432 100.7156 101.1474 101.3680 101.4269 101.5605 101.8670 102.0620 102.2471 102.5553 102.8005 102.8866 103.2124 103.3485 103.5296 103.7588 103.7929 103.8685 104.0792 104.2159 104.4863 104.5630 104.7090 104.8936 105.0332 105.0987 105.2814 105.4311 105.6567 105.7324 105.9145 106.0248 106.2394 106.4004 106.4927 106.5968 106.6959 106.9556 107.2024 107.3240 107.5265 107.8397 107.8909 107.9046 108.1158 108.2125 108.4109 108.7780 109.1708 109.2717 109.3189 109.5856 109.6491 109.7017 109.8230 110.0956 110.1552 110.3404 110.4956 110.6374 110.7478 111.0811 111.3436 111.4654 111.6049 111.8074 111.8620 111.9515 112.1811 112.3957 112.4509 112.8049 112.9725 113.0082 113.2117 113.3760 113.5628 113.7573 113.8260 113.9760 114.2142 114.3186 114.3984 114.6221 114.7276 114.7433 114.9571 115.0933 115.2805 115.3710 115.5027 115.5678 115.8481 116.0510 116.1416 116.3440 116.4834 116.6485 116.6524 116.8845 116.9857 117.0856 117.3000 117.3414 117.5501 117.5831 117.6742 118.0284 118.0840 118.3289 118.4455 118.5983 118.6995 118.7058 118.9732 119.2452 119.3175 119.5087 119.6132 119.9996 120.0418 120.3326 120.5222 120.5489 120.7414 121.0859 121.1592 121.2622 121.4309 121.6902 121.8490 122.1471 122.2258 122.6587 122.7786 122.9107 123.0952 123.3030 123.5060 123.6561 123.9093 124.1309 124.1887 124.5753 124.9467 125.0080 125.3853 125.7098 125.8770 126.1732 126.6236 127.0245 127.3941 127.4136 127.7921 127.8838 128.1294 128.2572 128.3724 128.5474 128.6751 129.0733 129.1816 129.3758 129.5611 129.8482 130.0130 130.3246 130.4277 130.5948 130.7149 130.9780 131.3613 131.6649 131.8320 131.9058 132.0939 132.2069 132.4965 132.5993 132.8203 132.9908 133.2455 133.3536 133.6420 133.8059 134.1103 134.1293 134.3315 134.5579 134.8412 134.8757 135.1256 135.4124 135.5021 135.7387 135.8050 136.3620 136.4293 136.6049 136.9038 137.1750 137.5439 137.8124 138.0838 138.2501 138.6361 138.7422 139.2153 139.2326 139.3581 139.5555 139.8787 139.9504 140.2456 140.3351 140.3977 140.6957 140.8952 141.6043 141.6845 141.9826 142.3788 142.4639 142.5816 142.8230 143.1400 143.4713 143.7585 144.0809 144.2769 144.4331 144.7746 144.9754 145.0167 145.3863 145.4274 145.6198 145.8599 146.1293 146.2459 146.3453 146.5290 146.9429 147.2159 147.3796 147.5696 147.7905 147.9774 148.1287 148.1695 148.2683 148.4182 148.7714 148.8944 148.9229 149.3789 149.8402 150.0197 150.3421 150.7278 150.9184 150.9653 151.2430 151.2477 151.4362 151.6527 151.8651 151.9038 152.3995 152.6260 152.7925 152.9859 153.0886 153.1619 153.8396 154.0733 154.4409 154.4941 154.6992 154.9773 155.2411 155.5105 155.9384 156.3609 156.5929 156.7347 156.9533 157.2746 157.4153 157.4695 157.6109 158.0789 158.1344 158.4126 158.6985 159.0870 159.1661 159.5024 160.1206 160.2039 160.3907 160.8291 161.0054 161.2174 161.6099 162.2201 162.7271 162.9190 163.3516 163.5039 164.6659 165.0876 166.1337 167.4717 168.0776 169.0546 169.9055 171.3034 171.4878 171.7383 172.9583 176.0918 176.8354 177.5801 178.4513 178.9071 179.5518 183.9551 184.8997 188.7569 189.8215 192.5114 193.9856 195.6275 196.8512 199.3184 204.2613 205.9439 222.0546 223.2221 224.0358 227.5592 229.9541 295.5542 297.8179 313.0659 618.2040 626.5946 627.4598 627.8558 631.1811 634.3638 636.0328 637.8415 639.8790 640.4512 642.0351 644.5429 646.3927 646.8511 647.4423 647.7230 650.6949 651.1188 656.0652 713.5470 884.8969 903.1515 908.8757 1201.6830 1216.3507</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">-0.090502 -0.318077 -0.373787 -0.076610 -0.024790 -0.317976 0.224533 0.114026 0.068306 -0.111407 -0.369300 -0.307087 -0.344550 -0.165087 0.335336 -0.121369 0.080920 -0.160421 0.039894 -0.146497 -0.216609 -0.050657 -0.134306 -0.119427 0.083933 0.065806 0.093902 0.035960 0.096498 0.115298 0.101355 0.116900 0.085110 0.098132 0.122123 0.121938 0.101911 0.089046 0.079554 0.090185 0.082207 0.098663 0.163990 0.135069 0.117512 0.112870 0.127723 0.130515 0.119244</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">17.0905 8.3181 8.3738 7.0766 7.0248 7.3180 5.7755 5.8860 5.9317 6.1114 6.3693 6.3071 6.3445 6.1651 5.6647 6.1214 5.9191 6.1604 5.9601 6.1465 6.2166 6.0507 6.1343 6.1194 5.9161 0.9342 0.9061 0.9640 0.9035 0.8847 0.8986 0.8831 0.9149 0.9019 0.8779 0.8781 0.8981 0.9110 0.9204 0.9098 0.9178 0.9013 0.8360 0.8649 0.8825 0.8871 0.8723 0.8695 0.8808</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">-0.0905 -0.3181 -0.3738 -0.0766 -0.0248 -0.3180 0.2245 0.1140 0.0683 -0.1114 -0.3693 -0.3071 -0.3445 -0.1651 0.3353 -0.1214 0.0809 -0.1604 0.0399 -0.1465 -0.2166 -0.0507 -0.1343 -0.1194 0.0839 0.0658 0.0939 0.0360 0.0965 0.1153 0.1014 0.1169 0.0851 0.0981 0.1221 0.1219 0.1019 0.0890 0.0796 0.0902 0.0822 0.0987 0.1640 0.1351 0.1175 0.1129 0.1277 0.1305 0.1192</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">1.2152 2.0164 2.1276 3.0659 3.2653 3.0727 4.0627 4.0088 3.9331 3.8188 3.9260 3.9055 3.9160 3.9212 4.2615 3.8623 3.5708 3.8911 4.0357 3.9038 4.0159 3.9879 3.9410 4.0185 3.8882 1.0000 0.9943 1.0390 1.0136 1.0124 1.0065 1.0031 1.0085 1.0025 1.0144 1.0215 1.0081 1.0048 1.0060 1.0287 1.0125 1.0065 0.9938 1.0117 1.0117 1.0093 1.0135 1.0255 1.0127</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">1.2152 2.0164 2.1276 3.0659 3.2653 3.0727 4.0627 4.0088 3.9331 3.8188 3.9260 3.9055 3.9160 3.9212 4.2615 3.8623 3.5708 3.8911 4.0357 3.9038 4.0159 3.9879 3.9410 4.0185 3.8882 1.0000 0.9943 1.0390 1.0136 1.0124 1.0065 1.0031 1.0085 1.0025 1.0144 1.0215 1.0081 1.0048 1.0060 1.0287 1.0125 1.0065 0.9938 1.0117 1.0117 1.0093 1.0135 1.0255 1.0127</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">1.0119 0.9856 0.9758 1.9705 0.9057 0.9153 1.2564 0.9741 1.0950 1.1855 1.7027 1.2802 0.9367 0.9310 0.9425 0.9503 0.9596 0.9964 0.9746 0.9197 0.9985 0.9880 0.9910 0.9925 0.9988 0.9835 0.9858 0.9875 0.9904 0.9800 0.9890 0.9114 1.0185 1.0007 0.8597 1.0247 1.0189 1.3364 1.3625 1.6520 0.9680 0.9796 1.3987 0.9988 1.4806 0.9851 0.9878 1.3743 0.9917 1.3905 0.9735</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">-0.032202462</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1513.523888963586</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">34.31505 -32.66225 1.65280 12.69789 -11.47028 1.22762 0.83680 0.22412 1.06092</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.31610</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.88706</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
