<?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:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" 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="gaussian.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">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Oct-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">480</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H15FN6O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=Tight</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(ESP,Dipole,Regular)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/33=2)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/42=6)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/50=1)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F" id="a1" x3="0.31378" y3="2.51667" z3="-0.02582"/>
                  <atom elementType="O" id="a2" x3="6.51786" y3="0.52908" z3="-0.01461"/>
                  <atom elementType="O" id="a3" x3="8.83891" y3="-1.22235" z3="0.2764"/>
                  <atom elementType="O" id="a4" x3="4.99751" y3="2.15154" z3="0.33094"/>
                  <atom elementType="N" id="a5" x3="4.36352" y3="-0.03299" z3="-0.22826"/>
                  <atom elementType="N" id="a6" x3="-3.43585" y3="-0.86186" z3="0.53282"/>
                  <atom elementType="N" id="a7" x3="-6.2845" y3="-0.9288" z3="0.60615"/>
                  <atom elementType="N" id="a8" x3="-7.53754" y3="-0.55992" z3="0.37605"/>
                  <atom elementType="N" id="a9" x3="-6.42412" y3="0.9420" z3="-0.60346"/>
                  <atom elementType="N" id="a10" x3="-7.64954" y3="0.55214" z3="-0.34284"/>
                  <atom elementType="C" id="a11" x3="6.53725" y3="-0.84536" z3="-0.47687"/>
                  <atom elementType="C" id="a12" x3="5.0722" y3="-1.30401" z3="-0.37901"/>
                  <atom elementType="C" id="a13" x3="2.95948" y3="0.0517" z3="-0.20446"/>
                  <atom elementType="C" id="a14" x3="7.49624" y3="-1.66442" z3="0.37577"/>
                  <atom elementType="C" id="a15" x3="5.24592" y3="0.99504" z3="0.05438"/>
                  <atom elementType="C" id="a16" x3="2.29262" y3="1.28557" z3="-0.1241"/>
                  <atom elementType="C" id="a17" x3="2.19368" y3="-1.12445" z3="-0.28815"/>
                  <atom elementType="C" id="a18" x3="0.10573" y3="0.1556" z3="-0.19931"/>
                  <atom elementType="C" id="a19" x3="0.90917" y3="1.30194" z3="-0.12232"/>
                  <atom elementType="C" id="a20" x3="0.8048" y3="-1.06031" z3="-0.28429"/>
                  <atom elementType="C" id="a21" x3="-1.37184" y3="0.20279" z3="-0.17505"/>
                  <atom elementType="C" id="a22" x3="-2.11998" y3="1.21418" z3="-0.79926"/>
                  <atom elementType="C" id="a23" x3="-2.10524" y3="-0.80296" z3="0.48332"/>
                  <atom elementType="C" id="a24" x3="-3.50766" y3="1.17076" z3="-0.75423"/>
                  <atom elementType="C" id="a25" x3="-4.13029" y3="0.11225" z3="-0.08167"/>
                  <atom elementType="C" id="a26" x3="-5.59782" y3="0.03271" z3="-0.0207"/>
                  <atom elementType="C" id="a27" x3="-8.69162" y3="-1.30166" z3="0.86532"/>
                  <atom elementType="H" id="a28" x3="6.87596" y3="-0.82728" z3="-1.51843"/>
                  <atom elementType="H" id="a29" x3="4.75317" y3="-1.83401" z3="-1.27861"/>
                  <atom elementType="H" id="a30" x3="4.90045" y3="-1.95119" z3="0.49025"/>
                  <atom elementType="H" id="a31" x3="7.38701" y3="-2.72266" z3="0.09675"/>
                  <atom elementType="H" id="a32" x3="7.20769" y3="-1.56392" z3="1.42704"/>
                  <atom elementType="H" id="a33" x3="2.83775" y3="2.21429" z3="-0.04945"/>
                  <atom elementType="H" id="a34" x3="2.66997" y3="-2.09338" z3="-0.36201"/>
                  <atom elementType="H" id="a35" x3="0.2441" y3="-1.98478" z3="-0.37231"/>
                  <atom elementType="H" id="a36" x3="9.17409" y3="-1.47579" z3="-0.59489"/>
                  <atom elementType="H" id="a37" x3="-1.62121" y3="2.0209" z3="-1.32209"/>
                  <atom elementType="H" id="a38" x3="-1.57731" y3="-1.59374" z3="1.01187"/>
                  <atom elementType="H" id="a39" x3="-4.10628" y3="1.93583" z3="-1.23437"/>
                  <atom elementType="H" id="a40" x3="-8.67422" y3="-2.31174" z3="0.45412"/>
                  <atom elementType="H" id="a41" x3="-8.66015" y3="-1.34322" z3="1.95477"/>
                  <atom elementType="H" id="a42" x3="-9.5833" y3="-0.77379" z3="0.53302"/>
               </atomArray>
               <bondArray/>
               <formula concise="C17H15FN6O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.21870319999977</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/17C.F.6N.3O.15H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;5;6;7;8;9;10;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3138,2.5167,-.0258;6.5179,.5291,-.0146;8.8389,-1.2224,.2764;4.9975,2.1515,.3309;4.3635,-.033,-.2283;-3.4358,-.8619,.5328;-6.2845,-.9288,.6061;-7.5375,-.5599,.376;-6.4241,.942,-.6035;-7.6495,.5521,-.3428;6.5373,-.8454,-.4769;5.0722,-1.304,-.379;2.9595,.0517,-.2045;7.4962,-1.6644,.3758;5.2459,.995,.0544;2.2926,1.2856,-.1241;2.1937,-1.1244,-.2882;.1057,.1556,-.1993;.9092,1.3019,-.1223;.8048,-1.0603,-.2843;-1.3718,.2028,-.1751;-2.12,1.2142,-.7993;-2.1052,-.803,.4833;-3.5077,1.1708,-.7542;-4.1303,.1123,-.0817;-5.5978,.0327,-.0207;-8.6916,-1.3017,.8653;6.876,-.8273,-1.5184;4.7532,-1.834,-1.2786;4.9005,-1.9512,.4903;7.387,-2.7227,.0968;7.2077,-1.5639,1.427;2.8378,2.2143,-.0495;2.67,-2.0934,-.362;.2441,-1.9848,-.3723;9.1741,-1.4758,-.5949;-1.6212,2.0209,-1.3221;-1.5773,-1.5937,1.0119;-4.1063,1.9358,-1.2344;-8.6742,-2.3117,.4541;-8.6601,-1.3432,1.9548;-9.5833,-.7738,.533;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=64Gb</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=24,28=1,33=2,42=6,50=1/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">partial charges</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">480</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">480</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">861</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">480</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2221.4131562391</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="0.313775" y3="2.516671" z3="-0.02582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="6.517857" y3="0.529084" z3="-0.014608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="8.838907" y3="-1.22235" z3="0.276395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.997506" y3="2.15154" z3="0.330941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="4.363516" y3="-0.032992" z3="-0.228258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-3.435854" y3="-0.861856" z3="0.532824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-6.284497" y3="-0.928804" z3="0.606149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-7.537539" y3="-0.559924" z3="0.376054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-6.424115" y3="0.941997" z3="-0.603458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-7.649545" y3="0.552139" z3="-0.342844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="6.537251" y3="-0.845359" z3="-0.476867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="5.072198" y3="-1.304005" z3="-0.379012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="2.959484" y3="0.051698" z3="-0.204461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="7.496242" y3="-1.664416" z3="0.375769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="5.245921" y3="0.995037" z3="0.054383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.292618" y3="1.285571" z3="-0.124101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.193679" y3="-1.124446" z3="-0.288149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.105726" y3="0.155604" z3="-0.199307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="0.909167" y3="1.301937" z3="-0.122315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.804801" y3="-1.060311" z3="-0.284294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.371838" y3="0.202792" z3="-0.175046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.119983" y3="1.214179" z3="-0.799263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.105241" y3="-0.802963" z3="0.483315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.507661" y3="1.170757" z3="-0.754229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.130287" y3="0.11225" z3="-0.081673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.597819" y3="0.032709" z3="-0.020702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="-8.691616" y3="-1.301655" z3="0.865322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="6.875964" y3="-0.827283" z3="-1.518428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.753167" y3="-1.834008" z3="-1.278613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.90045" y3="-1.951191" z3="0.490248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="7.387008" y3="-2.722657" z3="0.096749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="7.207691" y3="-1.563924" z3="1.427035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="2.837748" y3="2.214295" z3="-0.049448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="2.66997" y3="-2.093382" z3="-0.362009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="0.244104" y3="-1.984779" z3="-0.372306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="9.174095" y3="-1.475792" z3="-0.594886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-1.621206" y3="2.020904" z3="-1.322086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-1.577306" y3="-1.593744" z3="1.011866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-4.106277" y3="1.935831" z3="-1.234374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-8.674215" y3="-2.311742" z3="0.454122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-8.66015" y3="-1.343222" z3="1.954767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-9.583296" y3="-0.77379" z3="0.533017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H15FN6O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.21870319999977</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.F.6N.3O.15H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;5;6;7;8;9;10;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3138,2.5167,-.0258;6.5179,.5291,-.0146;8.8389,-1.2224,.2764;4.9975,2.1515,.3309;4.3635,-.033,-.2283;-3.4359,-.8619,.5328;-6.2845,-.9288,.6061;-7.5375,-.5599,.3761;-6.4241,.942,-.6035;-7.6495,.5521,-.3428;6.5373,-.8454,-.4769;5.0722,-1.304,-.379;2.9595,.0517,-.2045;7.4962,-1.6644,.3758;5.2459,.995,.0544;2.2926,1.2856,-.1241;2.1937,-1.1244,-.2881;.1057,.1556,-.1993;.9092,1.3019,-.1223;.8048,-1.0603,-.2843;-1.3718,.2028,-.175;-2.12,1.2142,-.7993;-2.1052,-.803,.4833;-3.5077,1.1708,-.7542;-4.1303,.1123,-.0817;-5.5978,.0327,-.0207;-8.6916,-1.3017,.8653;6.876,-.8273,-1.5184;4.7532,-1.834,-1.2786;4.9005,-1.9512,.4902;7.387,-2.7227,.0967;7.2077,-1.5639,1.427;2.8377,2.2143,-.0494;2.67,-2.0934,-.362;.2441,-1.9848,-.3723;9.1741,-1.4758,-.5949;-1.6212,2.0209,-1.3221;-1.5773,-1.5937,1.0119;-4.1063,1.9358,-1.2344;-8.6742,-2.3117,.4541;-8.6601,-1.3432,1.9548;-9.5833,-.7738,.533;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.149720 6.454500 1.786103 0.000000 10.444685 16.163060 18.429450 14.872733 13.987204 6.148073 3.303249 2.062886 3.770401 2.502921 16.152307 14.693414 12.591530 17.103466 14.942005 12.071044 11.810775 9.761005 10.715871 10.424138 8.299585 7.837604 7.478277 6.507811 5.558617 4.103788 1.088192 16.586697 14.489315 14.531586 17.087411 16.833325 12.788677 12.356574 9.943032 18.804380 8.639826 8.062103 6.361089 1.788281 1.788246 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C17H15FN6O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-0.149773" y3="2.466283" z3="-0.386841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-6.378486" y3="0.568116" z3="-0.183499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-8.71839" y3="-1.181521" z3="-0.239166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-4.833273" y3="2.103112" z3="-0.748596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="-4.234287" y3="0.020994" z3="0.141811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.562186" y3="-0.998908" z3="-0.378995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="6.410394" y3="-1.107489" z3="-0.402422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="7.665286" y3="-0.721952" z3="-0.213378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="6.559846" y3="0.922622" z3="0.513467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="7.783135" y3="0.484471" z3="0.331324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-6.42115" y3="-0.720643" z3="0.480154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-4.961097" y3="-1.204894" z3="0.472535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.829093" y3="0.085672" z3="0.124744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-7.380474" y3="-1.648264" z3="-0.252458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-5.099898" y3="1.004318" z3="-0.304461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-2.145409" y3="1.285918" z3="-0.131375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-2.079619" y3="-1.072773" z3="0.39506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.025631" y3="0.156202" z3="0.143046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.761938" y3="1.286602" z3="-0.116677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-0.69008" y3="-1.02524" z3="0.400594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="1.503866" y3="0.18293" z3="0.132174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="2.257576" y3="1.26856" z3="0.607146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.231953" y3="-0.918585" z3="-0.357129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="3.645013" y3="1.203577" z3="0.588155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="4.261826" y3="0.048996" z3="0.091249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.728826" y3="-0.054973" z3="0.063035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="8.815393" y3="-1.541616" z3="-0.569535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-6.771937" y3="-0.54204" z3="1.502383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-4.659649" y3="-1.596711" z3="1.44597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-4.787435" y3="-1.977568" z3="-0.286922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-7.288263" y3="-2.65349" z3="0.184206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-7.078191" y3="-1.710572" z3="-1.302822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.67755" y3="2.198719" z3="-0.352482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-2.569252" y3="-2.014202" z3="0.607465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-0.142477" y3="-1.931991" z3="0.634479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-9.067146" y3="-1.297024" z3="0.655676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="1.763111" y3="2.150318" z3="0.995651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="1.700139" y3="-1.774146" z3="-0.767744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.247739" y3="2.025652" z3="0.955758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="8.780043" y3="-2.477922" z3="-0.011194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="8.796322" y3="-1.746584" z3="-1.640624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="9.709823" y3="-0.979536" z3="-0.308341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H15FN6O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.21870319999977</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.F.6N.3O.15H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;5;6;7;8;9;10;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1498,2.4663,-.3868;-6.3785,.5681,-.1835;-8.7184,-1.1815,-.2392;-4.8333,2.1031,-.7486;-4.2343,.021,.1418;3.5622,-.9989,-.379;6.4104,-1.1075,-.4024;7.6653,-.722,-.2134;6.5598,.9226,.5135;7.7831,.4845,.3313;-6.4211,-.7206,.4802;-4.9611,-1.2049,.4725;-2.8291,.0857,.1247;-7.3805,-1.6483,-.2525;-5.0999,1.0043,-.3045;-2.1454,1.2859,-.1314;-2.0796,-1.0728,.3951;.0256,.1562,.143;-.7619,1.2866,-.1167;-.6901,-1.0252,.4006;1.5039,.1829,.1322;2.2576,1.2686,.6071;2.232,-.9186,-.3571;3.645,1.2036,.5882;4.2618,.049,.0912;5.7288,-.055,.063;8.8154,-1.5416,-.5695;-6.7719,-.542,1.5024;-4.6596,-1.5967,1.446;-4.7874,-1.9776,-.2869;-7.2883,-2.6535,.1842;-7.0782,-1.7106,-1.3028;-2.6776,2.1987,-.3525;-2.5693,-2.0142,.6075;-.1425,-1.932,.6345;-9.0671,-1.297,.6557;1.7631,2.1503,.9957;1.7001,-1.7741,-.7677;4.2477,2.0257,.9558;8.78,-2.4779,-.0112;8.7963,-1.7466,-1.6406;9.7098,-.9795,-.3083;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8515058 0.0506825 0.0484098</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1310.85012965</scalar>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">92 93 94 95 96 97 98 99 100 101</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.283581 -0.260240 -0.257693 -0.254773 -0.220322 -0.056165 -0.027528 -0.015223 -0.012538 -0.004818</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.368485 1.569865 1.534078 1.728240 1.516581 1.616477 1.707634 1.968221 1.500018 1.791763</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.299136777952D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1402.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-12T04:24:50.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string" delimiter="|" dictRef="cc:occupation" size="10">O|O|O|O|O|V|V|V|V|V</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">F O O O N N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.291915 -0.472730 -0.519287 -0.491418 -0.612474 -0.498912 -0.339477 -0.057626 -0.379520 -0.051595 0.122295 -0.049362 0.327874 0.054681 0.796769 -0.160980 -0.133616 0.004540 0.306648 -0.135119 0.058422 -0.079873 0.072960 -0.104974 0.262504 0.479099 -0.169304 0.113318 0.135643 0.129738 0.090633 0.128926 0.156717 0.087557 0.101689 0.308916 0.111387 0.098068 0.126688 0.156599 0.157483 0.159029</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1506 -6.6747 2.9916</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4044</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.0360 -152.9697 -150.8420</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.6210 -29.0638 -0.1703</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.9132 -9.0204 -6.8928 13.6210 -29.0638 -0.1703</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">250.8698 -10.4692 -9.9424 -16.0060 -331.2835 101.2716 -30.3998 0.2386 11.7897 2.8997</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20810.2210 -1406.7390 -308.0320 -614.1127 -2153.2680 64.7226 0.6788 -18.8708 -8.6109 -4197.3988 -3939.1192 -282.5797 -122.5212 -48.1536 11.0640</array>
                  </list>
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