<?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">8-Oct-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UM062X</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pnosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf(maxcyc=200,xqc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">m062x/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf(CPCM,solvent=benzene)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">sp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">temperature=403.15</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=checkpoint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge=""
                      id="mol.l202.orient"
                      spinMultiplicity="">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.528939"
                        y3="-2.530309"
                        z3="-0.097098">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.145028"
                        y3="-2.501864"
                        z3="0.149195">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.412441"
                        y3="-1.272014"
                        z3="0.092773">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.118351"
                        y3="-0.040712"
                        z3="-0.140752">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.634605"
                        y3="-0.021365"
                        z3="-0.17093">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.242991"
                        y3="-1.384867"
                        z3="-0.304602">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="0.971051"
                        y3="-1.248323"
                        z3="0.208988">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.411171"
                        y3="1.121526"
                        z3="-0.28218">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="1.005941"
                        y3="1.160158"
                        z3="-0.179799">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="1.706238"
                        y3="-0.050711"
                        z3="0.082729">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="3.122959"
                        y3="-0.014535"
                        z3="0.195795">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="3.653818"
                        y3="-0.939175"
                        z3="0.395908">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="3.805749"
                        y3="1.164728"
                        z3="0.053815">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="3.107289"
                        y3="2.368245"
                        z3="-0.209266">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="1.739913"
                        y3="2.363459"
                        z3="-0.32303">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="1.505124"
                        y3="-2.17705"
                        z3="0.386338">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.034951"
                        y3="-3.488865"
                        z3="-0.130979">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.602058"
                        y3="-3.422449"
                        z3="0.326101">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.309083"
                        y3="-1.433146"
                        z3="-0.498351">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.938872"
                        y3="2.052772"
                        z3="-0.472496">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="4.885612"
                        y3="1.181575"
                        z3="0.141557">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="3.659021"
                        y3="3.294131"
                        z3="-0.319921">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="1.200903"
                        y3="3.283437"
                        z3="-0.523423">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.95692"
                        y3="0.597598"
                        z3="-1.016777">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.180464"
                        y3="0.644571"
                        z3="1.114763">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.807097"
                        y3="1.666431"
                        z3="1.204999">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.272316"
                        y3="0.669553"
                        z3="1.098569">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.858144"
                        y3="0.076859"
                        z3="1.990648">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
               </bondArray>
               <formula concise="C15H13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H13/c1-11-5-4-8-14-9-12-6-2-3-7-13(12)10-15(11)14/h2-11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,14,1,6,11,15,2,7,8,5,10,9,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:28nC3C3C3C3CC3C3C3C3C3C3HC3C3C3HHHHHHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s6;s8;s13;s14;s15;s5;s5;s25;s25;s25;/rC:-2.5289,-2.5303,-.0971;-1.145,-2.5019,.1492;-.4124,-1.272,.0928;-1.1184,-.0407,-.1408;-2.6346,-.0214,-.1709;-3.243,-1.3849,-.3046;.9711,-1.2483,.209;-.4112,1.1215,-.2822;1.0059,1.1602,-.1798;1.7062,-.0507,.0827;3.123,-.0145,.1958;3.6538,-.9392,.3959;3.8057,1.1647,.0538;3.1073,2.3682,-.2093;1.7399,2.3635,-.323;1.5051,-2.177,.3863;-3.035,-3.4889,-.131;-.6021,-3.4224,.3261;-4.3091,-1.4331,-.4984;-.9389,2.0528,-.4725;4.8856,1.1816,.1416;3.659,3.2941,-.3199;1.2009,3.2834,-.5234;-2.9569,.5976,-1.0168;-3.1805,.6446,1.1148;-2.8071,1.6664,1.205;-4.2723,.6696,1.0986;-2.8581,.0769,1.9906;</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=1-Me-anthracene_d_sC5C25_15ts_ircf_qzvpd.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=10</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=40GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=1-Me-anthracene_d_sC5C25_15ts_ircf</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=1-Me-anthracene_d_sC5C25_15ts_ircf_qzvpd</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,112=403150,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=200,8=3,13=1,38=6,53=12/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</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">sp qz</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/software/gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="13">12 16 17 18 19 20 21 22 23 24 26 27 28</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.9853725000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.1397624000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.0316286000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.2920000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.3800000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.9200000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.4063199228e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.0620000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.6200000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.3970000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="15">1 2 3 4 5 6 7 8 9 10 11 13 14 15 25</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">8</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="8">6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="8">3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">5.3026006299e+01 1.5258502776e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">7.4897404492e-02 7.6136220983e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.2403957464e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.2905022379e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.9673283006e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.7599337363e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0739884389e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.4981404899e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">5</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="5">1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="5">8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.6050725555e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8937530913e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.5983791611e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8480000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.4900000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.2800000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.6889830417e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4190000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.8500000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0110000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0012437968</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Benzene</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.270600</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.253301</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.405944 0.000000 2.469600 1.432619 0.000000 2.861776 2.478316 1.438384 0.000000 2.512253 2.911047 2.563528 1.516678 0.000000 1.365638 2.419724 2.860534 2.519463 1.499046 0.000000 3.739934 2.460229 1.388567 2.438493 3.827600 4.247419 0.000000 4.225529 3.722040 2.422730 1.367809 2.502447 3.781761 2.787108 0.000000 5.110946 4.259731 2.828703 2.440539 3.827487 4.954407 2.439909 1.421331 0.000000 4.910954 3.760623 2.445502 2.833435 4.348348 5.140512 1.410927 2.447595 1.423215 0.000000 6.193453 4.940110 3.753787 4.254722 5.769236 6.530967 2.480547 3.742882 2.450048 1.421685 0.000000 6.403222 5.052898 4.091104 4.885575 6.380278 6.946606 2.706982 4.607649 3.427811 2.163450 1.084812 0.000000 7.335145 6.161427 4.871586 5.073234 6.552518 7.504241 3.725910 4.230505 2.809541 2.426123 1.370044 2.136941 0.000000 7.468298 6.475233 5.072594 4.864545 6.219410 7.377059 4.221139 3.733522 2.424047 2.810614 2.417014 3.406458 1.416161 0.000000 6.497932 5.676024 4.245254 3.739377 4.984670 6.235353 3.730840 2.484196 1.416744 2.448264 2.799437 3.884237 2.417984 1.372108 0.000000 4.078255 2.680493 2.140636 3.424089 4.700519 4.863080 1.085919 3.872945 3.421499 2.157300 2.707429 2.479781 4.070741 4.856067 4.601582 0.000000 1.084447 2.150461 3.441229 3.945024 3.490763 2.121375 4.602571 5.306862 6.159920 5.860499 7.077966 7.177615 8.275582 8.487578 7.555522 4.754025 0.000000 2.165151 1.083323 2.171351 3.452630 3.993201 3.394709 2.686114 4.588480 4.882815 4.093418 5.050407 4.927880 6.367503 6.897681 6.275582 2.448440 2.476349 0.000000 2.129245 3.401870 3.944516 3.499645 2.214543 1.084629 5.330507 4.665490 5.922515 6.199425 7.597996 8.028169 8.538403 8.338867 7.143900 5.927990 2.446294 4.287083 0.000000 4.865580 4.601490 3.413336 2.127191 2.696016 4.141801 3.874204 1.087156 2.159799 3.424840 4.606391 5.549655 4.855621 4.066968 2.700881 4.960051 5.934638 5.543396 4.848774 0.000000 8.295216 7.066569 5.838822 6.133618 7.622230 8.535800 4.607900 5.314045 3.893016 3.410339 2.130861 2.465683 1.083553 2.166494 3.392361 4.771581 9.199055 7.165585 9.580640 5.921205 0.000000 8.500859 7.542712 6.131622 5.828942 7.115086 8.338526 5.304603 4.613903 3.407683 3.894028 3.391252 4.293404 2.166925 1.083475 2.132870 5.922153 9.531736 7.980387 9.266588 4.764963 2.486037 0.000000 6.920486 6.278974 4.871828 4.071283 5.075145 6.448965 4.596315 2.707553 2.159723 3.426271 3.884352 4.969146 3.406957 2.137891 1.084919 5.544108 7.997534 6.995803 7.253050 2.468961 4.293845 2.466550 0.000000 3.288279 3.774799 3.346778 2.134290 1.096567 2.125840 4.509865 2.700921 4.089166 4.834694 6.229764 6.932475 6.870335 6.368822 5.065550 5.438496 4.182093 4.848656 2.494199 2.546820 7.949093 7.178271 4.974397 0.000000 3.460196 3.869803 3.518482 2.509629 1.547397 2.477322 4.651726 3.138140 4.412223 5.042655 6.404066 7.052121 7.085432 6.652814 5.406657 5.517869 4.319530 4.879632 2.862311 3.086609 8.142302 7.473757 5.370628 2.143745 0.000000 4.402892 4.609976 3.950428 2.752679 2.184397 3.432101 4.874652 2.872123 4.088183 4.957647 6.245775 7.013362 6.731023 6.121491 4.847270 5.834193 5.330462 5.615279 3.842491 2.540377 7.780988 6.839991 4.654699 2.470048 1.091670 0.000000 3.835115 4.554024 4.436209 3.462353 2.184283 2.692405 5.653539 4.125433 5.452974 6.106867 7.481515 8.118211 8.160383 7.684697 6.406026 6.479910 4.509468 5.550854 2.640615 3.936165 9.222023 8.473880 6.278486 2.492014 1.092259 1.775376 0.000000 3.356246 3.602157 3.376812 2.753828 2.175325 2.748259 4.426416 3.499251 4.562405 4.948739 6.245274 6.780942 7.024404 6.758436 5.632387 5.166433 4.152945 4.483949 3.252761 3.695256 8.037742 7.626468 5.751397 3.053773 1.092410 1.773862 1.773971 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5331064 0.3998840 0.3292219</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1661 1661 1661 1661 1661 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-579.337224896910</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.372565583747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035340686837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409086469800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036520886053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409151494928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065025128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409181356076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029861147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409183491035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002134960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409183578823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409183598340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409183603647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409183606045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409183607327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409183607966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409183608030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.409183608062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-579.409183608</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.767207598505e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.123769980101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.077445805048e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  5368709120 LenX=  5363044175 LenY=  5360223455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7856</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="28">C C C C C C C C C C C H C C C H H H H H H H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="28">13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="28">-0.05248 0.09586 -0.03812 0.01515 -0.01961 0.07856 0.03348 -0.01233 0.01540 -0.01630 0.00994 -0.00087 -0.00811 0.01189 -0.00980 -0.00311 0.00205 -0.00931 -0.00786 0.00075 0.00040 -0.00109 0.00047 0.01146 0.05114 0.00125 -0.00035 -0.00054</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="28">-58.99296 107.76595 -42.85560 17.03447 -22.04528 88.32095 37.63479 -13.86030 17.31751 -18.31924 11.17306 -3.89737 -9.12230 13.36960 -11.01623 -13.90731 9.14353 -41.59456 -35.13501 3.34672 1.80490 -4.85974 2.09504 51.22118 57.48582 5.59150 -1.57073 -2.43347</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="28">-21.05015 38.45357 -15.29195 6.07832 -7.86631 31.51511 13.42903 -4.94570 6.17932 -6.53676 3.98683 -1.39068 -3.25507 4.77061 -3.93086 -4.96247 3.26264 -14.84197 -12.53705 1.19419 0.64403 -1.73408 0.74756 18.27699 20.51237 1.99519 -0.56048 -0.86832</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="28">-19.67793 35.94685 -14.29509 5.68209 -7.35352 29.46070 12.55361 -4.62330 5.77650 -6.11064 3.72693 -1.30002 -3.04287 4.45962 -3.67462 -4.63898 3.04995 -13.87445 -11.71978 1.11635 0.60205 -1.62104 0.69883 17.08555 19.17520 1.86512 -0.52394 -0.81172</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="28">0.082432 -0.292175 0.049585 -0.033215 -0.005236 -0.226018 -0.106309 0.027671 -0.043008 0.021223 -0.027680 0.000812 0.014856 -0.037207 0.019305 -0.001267 0.007547 -0.018804 0.035927 0.001732 -0.000719 -0.002481 0.001009 -0.003742 -0.018472 -0.002969 0.002664 -0.004512</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="28">0.075397 -0.299518 0.046670 -0.034656 -0.003089 -0.264142 -0.100828 0.026670 -0.036854 0.021408 -0.027028 0.000777 0.015878 -0.032654 0.017681 0.005203 -0.000924 0.020710 -0.034631 0.000595 0.001813 0.002906 0.000269 0.006913 -0.001061 0.005148 0.000506 -0.001210</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="28">-0.157829 0.591693 -0.096255 0.067872 0.008325 0.490160 0.207137 -0.054341 0.079862 -0.042631 0.054708 -0.001589 -0.030734 0.069861 -0.036985 -0.003936 -0.006622 -0.001906 -0.001296 -0.002326 -0.001094 -0.000425 -0.001278 -0.003171 0.019533 -0.002179 -0.003170 0.005723</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="28">-0.009982 -0.023556 0.008767 0.000821 0.000600 -0.004068 -0.001005 0.003401 0.000441 0.005074 -0.000678 -0.002586 0.001635 0.000427 0.002958 -0.010482 -0.005142 -0.036048 0.002259 0.003547 0.000273 0.004821 0.002169 -0.000243 -0.011750 0.000984 -0.004130 -0.000889</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="28">0.046494 -0.148258 0.013550 -0.011076 -0.001335 -0.136084 -0.019476 0.006477 -0.006433 0.004955 -0.007137 0.000672 0.003671 -0.009973 0.004331 0.002339 0.003151 0.001336 0.006491 -0.000328 0.000005 -0.001004 -0.000168 0.001146 -0.015483 -0.000320 -0.003428 0.000738</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="28">-0.016190 0.101541 -0.015426 0.014320 0.000067 0.032229 0.048160 -0.014105 0.021301 -0.010387 0.013956 -0.000579 -0.008069 0.018102 -0.009352 -0.002523 -0.001537 -0.008486 0.002149 0.000007 -0.000484 -0.000117 -0.000055 -0.004783 0.031798 0.002723 0.003614 0.002977</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1805 0.0581 0.9819 0.4989 0.8657 0.0405 0.8476 -0.4972 0.1852</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1673 0.0689 0.0984</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.454 9.244 13.21</vector3>
                     <vector3 dictRef="g:coupling.g">-8.012 3.298 4.714</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.49 3.083 4.406</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8224 0.5645 0.0708 -0.5457 0.8178 -0.1825 -0.1609 0.1115 0.9806</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3211 -0.3065 0.6276</vector3>
                     <vector3 dictRef="g:coupling.mhz">-43.089 -41.125 84.214</vector3>
                     <vector3 dictRef="g:coupling.g">-15.375 -14.674 30.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.373 -13.718 28.091</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0965 0.1103 0.9892 -0.6368 0.757 -0.1466 0.765 0.6441 0.0028</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0993 0.0423 0.057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.325 5.674 7.651</vector3>
                     <vector3 dictRef="g:coupling.g">-4.755 2.025 2.73</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.445 1.893 2.552</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5255 0.8341 -0.1677 0.8444 0.5354 0.0167 -0.1037 0.1328 0.9857</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0381 -0.0329 0.071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.106 -4.417 9.523</vector3>
                     <vector3 dictRef="g:coupling.g">-1.822 -1.576 3.398</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.703 -1.473 3.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9658 -0.2414 0.0943 0.2403 0.9704 0.0227 -0.097 8.0E-4 0.9953</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0029 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.74 -0.394 1.135</vector3>
                     <vector3 dictRef="g:coupling.g">-0.264 -0.141 0.405</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.247 -0.132 0.378</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1132 0.9916 -0.0627 0.9771 0.1225 0.1741 -0.1803 0.0415 0.9827</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2657 -0.2508 0.5165</vector3>
                     <vector3 dictRef="g:coupling.mhz">-35.656 -33.652 69.309</vector3>
                     <vector3 dictRef="g:coupling.g">-12.723 -12.008 24.731</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.894 -11.225 23.119</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6397 0.7531 -0.1537 0.7662 0.6405 -0.0509 -0.0602 0.1504 0.9868</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1098 -0.1059 0.2157</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.735 -14.205 28.94</vector3>
                     <vector3 dictRef="g:coupling.g">-5.258 -5.069 10.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.915 -4.738 9.653</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0816 0.1683 0.9823 0.7645 -0.6218 0.1701 0.6394 0.7649 -0.0779</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0573 0.0263 0.0309</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.689 3.535 4.153</vector3>
                     <vector3 dictRef="g:coupling.g">-2.743 1.262 1.482</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.565 1.179 1.385</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9088 -0.4008 0.1161 0.4143 0.8996 -0.1377 -0.0492 0.1733 0.9836</matrix>
                     <vector3 dictRef="g:coupling.au">-0.044 -0.0399 0.0839</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.908 -5.356 11.263</vector3>
                     <vector3 dictRef="g:coupling.g">-2.108 -1.911 4.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.971 -1.787 3.757</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0862 0.1609 0.9832 0.7574 -0.6306 0.1696 0.6473 0.7593 -0.0675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0448 0.0181 0.0267</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.007 2.43 3.577</vector3>
                     <vector3 dictRef="g:coupling.g">-2.143 0.867 1.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.004 0.811 1.193</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3663 0.9125 -0.1822 0.9267 0.3753 0.0166 -0.0835 0.1627 0.9831</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0295 -0.0281 0.0576</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.964 -3.768 7.733</vector3>
                     <vector3 dictRef="g:coupling.g">-1.415 -1.345 2.759</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.322 -1.257 2.579</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6508 0.5227 -0.5508 0.2927 0.4966 0.8171 0.7006 -0.693 0.1702</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.978 -0.907 1.885</vector3>
                     <vector3 dictRef="g:coupling.g">-0.349 -0.324 0.673</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.303 0.629</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0821 0.167 0.9825 0.9235 -0.3579 0.138 0.3747 0.9187 -0.1248</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0324 0.0148 0.0176</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.349 1.982 2.367</vector3>
                     <vector3 dictRef="g:coupling.g">-1.552 0.707 0.845</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.451 0.661 0.79</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8576 -0.489 0.1594 0.5068 0.8562 -0.1001 -0.0876 0.1666 0.9821</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0393 -0.0345 0.0738</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.274 -4.632 9.906</vector3>
                     <vector3 dictRef="g:coupling.g">-1.882 -1.653 3.535</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.759 -1.545 3.304</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0815 0.1666 0.9826 -0.6672 0.7233 -0.178 0.7404 0.6701 -0.0522</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0389 0.0173 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.224 2.315 2.909</vector3>
                     <vector3 dictRef="g:coupling.g">-1.864 0.826 1.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.743 0.772 0.97</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8095 0.5811 -0.0837 -0.0452 0.2039 0.9779 -0.5854 0.7878 -0.1914</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0046 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.82 -2.439 7.259</vector3>
                     <vector3 dictRef="g:coupling.g">-1.72 -0.87 2.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.608 -0.813 2.421</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1748 0.0949 0.98 0.4293 0.9031 -0.0109 0.8861 -0.4188 0.1985</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0033 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.912 -1.787 5.7</vector3>
                     <vector3 dictRef="g:coupling.g">-1.396 -0.638 2.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.305 -0.596 1.901</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8532 0.5148 0.0838 -0.1607 0.1066 0.9812 -0.4962 0.8507 -0.1737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0404 -0.003 0.0435</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.567 -1.625 23.193</vector3>
                     <vector3 dictRef="g:coupling.g">-7.696 -0.58 8.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.194 -0.542 7.736</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0265 0.9979 -0.0588 -0.1702 0.0535 0.9839 0.985 0.0361 0.1685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0348 -0.0023 0.0371</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.577 -1.228 19.805</vector3>
                     <vector3 dictRef="g:coupling.g">-6.629 -0.438 7.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.197 -0.41 6.606</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5209 -0.5788 0.6274 -0.3862 0.4956 0.7779 0.7612 0.6475 -0.0346</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0022 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.39 -1.152 2.542</vector3>
                     <vector3 dictRef="g:coupling.g">-0.496 -0.411 0.907</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.464 -0.384 0.848</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1117 0.1685 0.9794 0.9886 -0.0815 0.1268 0.1012 0.9823 -0.1575</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.628 -0.395 1.024</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 -0.141 0.365</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.21 -0.132 0.341</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8558 -0.4921 0.1598 -0.0882 0.1656 0.9822 0.5098 0.8547 -0.0983</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -4.0E-4 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.902 -0.189 3.092</vector3>
                     <vector3 dictRef="g:coupling.g">-1.036 -0.068 1.103</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.968 -0.063 1.031</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6351 0.74 -0.2215 -0.1133 0.1945 0.9743 0.7641 0.6439 -0.0397</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.841 -0.677 1.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.242 0.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.226 0.506</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4704 0.3071 0.8273 0.8809 0.2185 0.4198 -0.0519 0.9262 -0.3734</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0033 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.987 -1.738 4.724</vector3>
                     <vector3 dictRef="g:coupling.g">-1.066 -0.62 1.686</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.996 -0.58 1.576</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6511 0.7054 -0.2802 0.7057 -0.4267 0.5656 -0.2794 0.566 0.7756</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0245 -0.0238 0.0483</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.293 -3.191 6.483</vector3>
                     <vector3 dictRef="g:coupling.g">-1.175 -1.138 2.313</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.098 -1.064 2.163</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6943 -0.2818 0.6622 0.7138 0.1524 -0.6836 0.0917 0.9473 0.307</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0025 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.96 -1.308 3.268</vector3>
                     <vector3 dictRef="g:coupling.g">-0.699 -0.467 1.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.654 -0.436 1.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.158 -0.4266 0.8906 0.6903 0.6926 0.2093 0.706 -0.5817 -0.4039</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0025 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.94 -1.344 4.284</vector3>
                     <vector3 dictRef="g:coupling.g">-1.049 -0.48 1.528</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.981 -0.448 1.429</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT106979S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  8 08:20:41 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               </module>
            </module>
         </module>
      </module>
   </module>
</module>
