<?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">16-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">47</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">47</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">95</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">95</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">495</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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H21FN3O3)]</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="-1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F" id="a1" x3="-1.4019" y3="3.0246" z3="0.31943"/>
                  <atom elementType="O" id="a2" x3="3.52944" y3="2.52628" z3="0.0591"/>
                  <atom elementType="O" id="a3" x3="6.12203" y3="1.19006" z3="0.06851"/>
                  <atom elementType="O" id="a4" x3="6.01129" y3="-0.96444" z3="-0.58653"/>
                  <atom elementType="N" id="a5" x3="2.00407" y3="-1.30153" z3="-0.15381"/>
                  <atom elementType="N" id="a6" x3="-2.55288" y3="0.50199" z3="0.10516"/>
                  <atom elementType="N" id="a7" x3="-5.34586" y3="-0.08594" z3="-0.29489"/>
                  <atom elementType="C" id="a8" x3="1.49958" y3="-2.65461" z3="-0.29577"/>
                  <atom elementType="C" id="a9" x3="2.20566" y3="-3.78833" z3="0.39609"/>
                  <atom elementType="C" id="a10" x3="0.85143" y3="-3.34098" z3="0.88241"/>
                  <atom elementType="C" id="a11" x3="1.12384" y3="-0.22171" z3="-0.05453"/>
                  <atom elementType="C" id="a12" x3="3.34549" y3="-1.0621" z3="-0.2357"/>
                  <atom elementType="C" id="a13" x3="-3.07618" y3="-0.85109" z3="0.29769"/>
                  <atom elementType="C" id="a14" x3="-3.36223" y3="1.25019" z3="-0.87548"/>
                  <atom elementType="C" id="a15" x3="1.66714" y3="1.07783" z3="0.01941"/>
                  <atom elementType="C" id="a16" x3="-1.16109" y3="0.65993" z3="0.04486"/>
                  <atom elementType="C" id="a17" x3="-0.27248" y3="-0.41497" z3="-0.05871"/>
                  <atom elementType="C" id="a18" x3="-4.54794" y3="-0.79625" z3="0.70584"/>
                  <atom elementType="C" id="a19" x3="-4.82564" y3="1.27381" z3="-0.44779"/>
                  <atom elementType="C" id="a20" x3="3.95983" y3="0.16041" z3="-0.15736"/>
                  <atom elementType="C" id="a21" x3="3.12713" y3="1.35022" z3="-0.01201"/>
                  <atom elementType="C" id="a22" x3="-0.58066" y3="1.95079" z3="0.15755"/>
                  <atom elementType="C" id="a23" x3="0.7730" y3="2.1592" z3="0.12899"/>
                  <atom elementType="C" id="a24" x3="-6.77862" y3="-0.07731" z3="0.02289"/>
                  <atom elementType="C" id="a25" x3="-7.44263" y3="-1.44695" z3="-0.11927"/>
                  <atom elementType="C" id="a26" x3="5.5027" y3="0.13996" z3="-0.23462"/>
                  <atom elementType="H" id="a27" x3="1.07942" y3="-2.85798" z3="-1.27847"/>
                  <atom elementType="H" id="a28" x3="2.28787" y3="-4.72306" z3="-0.14828"/>
                  <atom elementType="H" id="a29" x3="3.06035" y3="-3.55297" z3="1.02103"/>
                  <atom elementType="H" id="a30" x3="0.81876" y3="-2.79105" z3="1.81724"/>
                  <atom elementType="H" id="a31" x3="-0.01493" y3="-3.96467" z3="0.68694"/>
                  <atom elementType="H" id="a32" x3="3.97285" y3="-1.93326" z3="-0.37331"/>
                  <atom elementType="H" id="a33" x3="-2.97834" y3="-1.45787" z3="-0.61882"/>
                  <atom elementType="H" id="a34" x3="-2.5075" y3="-1.3430" z3="1.09136"/>
                  <atom elementType="H" id="a35" x3="-2.98941" y3="2.26975" z3="-0.95218"/>
                  <atom elementType="H" id="a36" x3="-3.28178" y3="0.77707" z3="-1.86809"/>
                  <atom elementType="H" id="a37" x3="-0.66341" y3="-1.41623" z3="-0.15867"/>
                  <atom elementType="H" id="a38" x3="-4.62868" y3="-0.31668" z3="1.70104"/>
                  <atom elementType="H" id="a39" x3="-4.91221" y3="-1.8223" z3="0.80482"/>
                  <atom elementType="H" id="a40" x3="-5.40887" y3="1.79258" z3="-1.21632"/>
                  <atom elementType="H" id="a41" x3="-4.91689" y3="1.85593" z3="0.48991"/>
                  <atom elementType="H" id="a42" x3="1.17755" y3="3.16115" z3="0.21272"/>
                  <atom elementType="H" id="a43" x3="-6.96136" y3="0.32322" z3="1.03913"/>
                  <atom elementType="H" id="a44" x3="-7.25719" y3="0.61969" z3="-0.6746"/>
                  <atom elementType="H" id="a45" x3="-7.07597" y3="-2.16808" z3="0.61718"/>
                  <atom elementType="H" id="a46" x3="-8.52317" y3="-1.3529" z3="0.02732"/>
                  <atom elementType="H" id="a47" x3="-7.26523" y3="-1.85851" z3="-1.11779"/>
               </atomArray>
               <bondArray/>
               <formula concise="C19H21FN3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.2200031999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/19C.F.3N.3O.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4019,3.0246,.3194;3.5294,2.5263,.0591;6.122,1.1901,.0685;6.0113,-.9644,-.5865;2.0041,-1.3015,-.1538;-2.5529,.502,.1052;-5.3459,-.0859,-.2949;1.4996,-2.6546,-.2958;2.2057,-3.7883,.3961;.8514,-3.341,.8824;1.1238,-.2217,-.0545;3.3455,-1.0621,-.2357;-3.0762,-.8511,.2977;-3.3622,1.2502,-.8755;1.6671,1.0778,.0194;-1.1611,.6599,.0449;-.2725,-.415,-.0587;-4.5479,-.7963,.7058;-4.8256,1.2738,-.4478;3.9598,.1604,-.1574;3.1271,1.3502,-.012;-.5807,1.9508,.1575;.773,2.1592,.129;-6.7786,-.0773,.0229;-7.4426,-1.4469,-.1193;5.5027,.14,-.2346;1.0794,-2.858,-1.2785;2.2879,-4.7231,-.1483;3.0604,-3.553,1.021;.8188,-2.791,1.8172;-.0149,-3.9647,.6869;3.9729,-1.9333,-.3733;-2.9783,-1.4579,-.6188;-2.5075,-1.343,1.0914;-2.9894,2.2698,-.9522;-3.2818,.7771,-1.8681;-.6634,-1.4162,-.1587;-4.6287,-.3167,1.701;-4.9122,-1.8223,.8048;-5.4089,1.7926,-1.2163;-4.9169,1.8559,.4899;1.1776,3.1612,.2127;-6.9614,.3232,1.0391;-7.2572,.6197,-.6746;-7.076,-2.1681,.6172;-8.5232,-1.3529,.0273;-7.2652,-1.8585,-1.1178;</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=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12Gb</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">495</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">495</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">875</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">495</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2300.4258707803</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.401903" y3="3.024598" z3="0.319431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.529441" y3="2.526281" z3="0.059102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="6.122028" y3="1.190055" z3="0.06851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="6.01129" y3="-0.96444" z3="-0.586534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="2.004072" y3="-1.301527" z3="-0.153811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.552876" y3="0.501994" z3="0.105158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-5.345856" y3="-0.085941" z3="-0.294887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.499584" y3="-2.654614" z3="-0.295765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.205659" y3="-3.788332" z3="0.396087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="0.851425" y3="-3.340981" z3="0.882409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.123841" y3="-0.221705" z3="-0.054528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="3.345487" y3="-1.0621" z3="-0.2357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.07618" y3="-0.851091" z3="0.297694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.362231" y3="1.250188" z3="-0.875476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.66714" y3="1.07783" z3="0.019405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-1.161092" y3="0.65993" z3="0.044861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.272478" y3="-0.414968" z3="-0.05871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-4.547942" y3="-0.796249" z3="0.705836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.825644" y3="1.273809" z3="-0.44779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.959826" y3="0.160412" z3="-0.157362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.127134" y3="1.350218" z3="-0.012006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-0.580657" y3="1.950793" z3="0.15755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="0.7730" y3="2.159197" z3="0.128989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.77862" y3="-0.07731" z3="0.02289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-7.442627" y3="-1.446951" z3="-0.119266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.502696" y3="0.139956" z3="-0.23462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="1.079423" y3="-2.857984" z3="-1.278472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="2.287868" y3="-4.723058" z3="-0.148276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="3.060355" y3="-3.552974" z3="1.021027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.818764" y3="-2.791054" z3="1.817243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.01493" y3="-3.964665" z3="0.686939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="3.972848" y3="-1.933258" z3="-0.373309">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a33" x3="-2.978337" y3="-1.45787" z3="-0.618819">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-2.5075" y3="-1.342999" z3="1.091356">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a35" x3="-2.989408" y3="2.269755" z3="-0.952178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-3.281784" y3="0.777065" z3="-1.868085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-0.663406" y3="-1.416227" z3="-0.158665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.628683" y3="-0.316679" z3="1.701037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-4.912206" y3="-1.822295" z3="0.80482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-5.408874" y3="1.792578" z3="-1.216319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-4.916887" y3="1.855931" z3="0.489909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="1.177545" y3="3.161155" z3="0.21272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-6.961357" y3="0.323218" z3="1.039135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-7.25719" y3="0.619688" z3="-0.674603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-7.075972" y3="-2.168083" z3="0.617176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-8.523172" y3="-1.352902" z3="0.027318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-7.265233" y3="-1.858506" z3="-1.117793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H21FN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">337.2200031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/19C.F.3N.3O.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4019,3.0246,.3194;3.5294,2.5263,.0591;6.122,1.1901,.0685;6.0113,-.9644,-.5865;2.0041,-1.3015,-.1538;-2.5529,.502,.1052;-5.3459,-.0859,-.2949;1.4996,-2.6546,-.2958;2.2057,-3.7883,.3961;.8514,-3.341,.8824;1.1238,-.2217,-.0545;3.3455,-1.0621,-.2357;-3.0762,-.8511,.2977;-3.3622,1.2502,-.8755;1.6671,1.0778,.0194;-1.1611,.6599,.0449;-.2725,-.415,-.0587;-4.5479,-.7962,.7058;-4.8256,1.2738,-.4478;3.9598,.1604,-.1574;3.1271,1.3502,-.012;-.5807,1.9508,.1575;.773,2.1592,.129;-6.7786,-.0773,.0229;-7.4426,-1.447,-.1193;5.5027,.14,-.2346;1.0794,-2.858,-1.2785;2.2879,-4.7231,-.1483;3.0604,-3.553,1.021;.8188,-2.7911,1.8172;-.0149,-3.9647,.6869;3.9728,-1.9333,-.3733;-2.9783,-1.4579,-.6188;-2.5075,-1.343,1.0914;-2.9894,2.2698,-.9522;-3.2818,.7771,-1.8681;-.6634,-1.4162,-.1587;-4.6287,-.3167,1.701;-4.9122,-1.8223,.8048;-5.4089,1.7926,-1.2163;-4.9169,1.8559,.4899;1.1775,3.1612,.2127;-6.9614,.3232,1.0391;-7.2572,.6197,-.6746;-7.076,-2.1681,.6172;-8.5232,-1.3529,.0273;-7.2652,-1.8585,-1.1178;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C19H21FN3O3(1-)</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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.243767" y3="-3.02829" z3="-0.461943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.691739" y3="-2.569551" z3="-0.207805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="6.291793" y3="-1.248433" z3="-0.169538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="6.197059" y3="0.873244" z3="0.587236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="2.189419" y3="1.25211" z3="0.19486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.379123" y3="-0.512446" z3="-0.121833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-5.166383" y3="0.071029" z3="0.322218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.693459" y3="2.599682" z3="0.403607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.402013" y3="3.761008" z3="-0.238101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="1.042502" y3="3.344495" z3="-0.736925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.302505" y3="0.182973" z3="0.049918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="3.529896" y3="1.001818" z3="0.257333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-2.895808" y3="0.851044" z3="-0.247085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-3.187112" y3="-1.301782" z3="0.827164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.837968" y3="-1.114535" z3="-0.088586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-0.987939" y3="-0.68059" z3="-0.077378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.092645" y3="0.38338" z3="0.071565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-4.370164" y3="0.823534" z3="-0.648567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.653053" y3="-1.297227" z3="0.407585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="4.13681" y3="-0.21893" z3="0.117645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.296544" y3="-1.396005" z3="-0.0788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-0.415512" y3="-1.967804" z3="-0.254405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="0.937078" y3="-2.184653" z3="-0.243807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.600963" y3="0.085193" z3="0.012949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-7.256342" y3="1.450155" z3="0.223631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.680187" y3="-0.210505" z3="0.186569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="1.280078" y3="2.758626" z3="1.397317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="2.492647" y3="4.668488" z3="0.349324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="3.251775" y3="3.550841" z3="-0.878557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="1.001376" y3="2.839575" z3="-1.69649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="0.18084" y3="3.96292" z3="-0.507031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="4.16298" y3="1.862084" z3="0.432207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.789284" y3="1.413265" z3="0.696478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-2.328878" y3="1.376846" z3="-1.019996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-2.819666" y3="-2.325839" z3="0.853373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-3.098309" y3="-0.876569" z3="1.840524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-0.477292" y3="1.380894" z3="0.221056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.459313" y3="0.392006" z3="-1.664819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-4.729142" y3="1.85507" z3="-0.696777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-5.23483" y3="-1.848592" z3="1.154209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-4.752959" y3="-1.833853" z3="-0.556013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="1.33543" y3="-3.183706" z3="-0.377207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-6.791775" y3="-0.265835" z3="-1.019979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-7.079503" y3="-0.641407" z3="0.67957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-6.889799" y3="2.203309" z3="-0.480086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-8.338224" y3="1.368995" z3="0.079221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-7.070912" y3="1.813064" z3="1.239414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H21FN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">337.2200031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/19C.F.3N.3O.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2438,-3.0283,-.4619;3.6917,-2.5696,-.2078;6.2918,-1.2484,-.1695;6.1971,.8732,.5872;2.1894,1.2521,.1949;-2.3791,-.5124,-.1218;-5.1664,.071,.3222;1.6935,2.5997,.4036;2.402,3.761,-.2381;1.0425,3.3445,-.7369;1.3025,.183,.0499;3.5299,1.0018,.2573;-2.8958,.851,-.2471;-3.1871,-1.3018,.8272;1.838,-1.1145,-.0886;-.9879,-.6806,-.0774;-.0926,.3834,.0716;-4.3702,.8235,-.6486;-4.6531,-1.2972,.4076;4.1368,-.2189,.1176;3.2965,-1.396,-.0788;-.4155,-1.9678,-.2544;.9371,-2.1847,-.2438;-6.601,.0852,.0129;-7.2563,1.4502,.2236;5.6802,-.2105,.1866;1.2801,2.7586,1.3973;2.4926,4.6685,.3493;3.2518,3.5508,-.8786;1.0014,2.8396,-1.6965;.1808,3.9629,-.507;4.163,1.8621,.4322;-2.7893,1.4133,.6965;-2.3289,1.3768,-1.02;-2.8197,-2.3258,.8534;-3.0983,-.8766,1.8405;-.4773,1.3809,.2211;-4.4593,.392,-1.6648;-4.7291,1.8551,-.6968;-5.2348,-1.8486,1.1542;-4.753,-1.8339,-.556;1.3354,-3.1837,-.3772;-6.7918,-.2658,-1.02;-7.0795,-.6414,.6796;-6.8898,2.2033,-.4801;-8.3382,1.369,.0792;-7.0709,1.8131,1.2394;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4405744 0.0929214 0.0782116</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1226.46235424</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">91 92 93 94 95 96 97 98 99 100</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">-0.092677 -0.077261 -0.035474 -0.032946 -0.014268 0.073854 0.101156 0.130882 0.138464 0.157562</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.343575 1.742141 2.283848 2.318367 2.467510 1.564266 1.599651 1.582196 1.036098 1.056407</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.215444348176D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT687.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-16T16:05:06.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-24.61314 -18.96200 -18.87735 -18.87417 -14.28379 -14.27231 -14.26958 -10.16738 -10.15931 -10.15541 -10.15159 -10.15093 -10.14886 -10.14492 -10.14475 -10.13555 -10.13095 -10.12279 -10.12161 -10.11601 -10.10001 -10.09573 -10.08905 -10.08213 -10.07272 -10.03501 -1.12163 -0.88765 -0.88351 -0.85624 -0.85022 -0.80806 -0.78204 -0.74943 -0.71930 -0.70745 -0.70403 -0.66875 -0.65613 -0.63666 -0.60975 -0.58773 -0.55142 -0.54453 -0.54138 -0.53099 -0.52056 -0.49268 -0.47770 -0.45454 -0.44929 -0.43965 -0.42410 -0.41590 -0.41129 -0.40422 -0.39950 -0.38761 -0.37903 -0.36786 -0.36110 -0.35987 -0.34831 -0.34435 -0.33781 -0.33407 -0.32300 -0.31743 -0.31336 -0.30709 -0.30372 -0.29818 -0.29542 -0.29029 -0.28589 -0.27855 -0.27531 -0.25593 -0.25245 -0.23943 -0.23603 -0.22927 -0.21599 -0.21158 -0.19444 -0.18260 -0.17200 -0.16214 -0.14599 -0.11451 -0.09268 -0.07726 -0.03547 -0.03295 -0.01427</array>
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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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">91 92 93 94 95 96 97 98 99 100</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">44  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">F O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.315856 -0.531399 -0.594928 -0.645967 -0.552952 -0.527970 -0.427727 0.056696 -0.238374 -0.219700 0.290303 0.066809 -0.023222 -0.049583 0.005019 0.246165 -0.177906 -0.034440 -0.029164 -0.069358 0.357607 0.313757 -0.188533 -0.007530 -0.324902 0.507709 0.108203 0.106275 0.148905 0.129505 0.094774 0.127354 0.086171 0.107945 0.125768 0.086191 0.079202 0.077240 0.088220 0.086844 0.080607 0.114326 0.067234 0.088294 0.104613 0.093138 0.114638</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-27.4826 7.1531 -0.2634</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">28.3994</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-324.4031 -164.2574 -153.6686</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.5238 -4.1338 -5.0232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-110.2934 49.8523 60.4411 21.5238 -4.1338 -5.0232</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1105.8445 31.2685 -3.4555 -62.6103 79.5811 -39.0596 4.8033 -8.5015 11.1525 -7.3432</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20826.7418 -2941.3168 -337.3337 514.9802 -197.5919 162.9552 29.8500 -3.3817 12.5932 -3175.9843 -2440.6083 -536.9694 -149.4964 4.8041 -2.0904</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="400">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="95">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-MILES</scalar>
                           <formula concise="C 19.0 H 21.0 F 1.0 N 3.0 O 3.0" formalCharge="0">
                              <atomArray count="19.0 21.0 1.0 3.0 3.0" elementType="C H F N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">GMALLOCI</scalar>
                           <scalar dataType="xsd:date">2021-10-16T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">partial charges</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">-1</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevA.03</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1226.4623542</scalar>
                           <scalar dataType="xsd:string">RMSD=5.167e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-10.8267516,-2.744612,0.2983032</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-82.1292625,36.905439,45.2238235,-15.1815699,4.5342897,-3.2814256</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C19H21F1N3O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="F" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.401903</scalar>
                           <scalar dataType="xsd:string">3.024598</scalar>
                           <scalar dataType="xsd:string">0.319431</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.529441</scalar>
                           <scalar dataType="xsd:string">2.526281</scalar>
                           <scalar dataType="xsd:string">0.059102</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.122028</scalar>
                           <scalar dataType="xsd:string">1.190055</scalar>
                           <scalar dataType="xsd:string">0.06851</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
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