<?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">27-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</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">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=checkpoint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge=""
                      id="mol.l202.orient"
                      spinMultiplicity="">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.64267"
                        y3="0.936678"
                        z3="4.122143">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.400311"
                        y3="0.373398"
                        z3="4.421784">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="0.496043"
                        y3="0.082752"
                        z3="3.39157">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="0.180659"
                        y3="0.383906"
                        z3="2.078343">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.019602"
                        y3="1.077764"
                        z3="1.796943">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.980931"
                        y3="1.248712"
                        z3="2.816625">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.362476"
                        y3="1.114068"
                        z3="4.912897">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.148342"
                        y3="0.12871"
                        z3="5.44604">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="1.440625"
                        y3="-0.39971"
                        z3="3.612703">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a10"
                        x3="-1.750333"
                        y3="1.012384"
                        z3="-0.228726">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.948971"
                        y3="1.673134"
                        z3="2.581844">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="0.868249"
                        y3="0.147492"
                        z3="1.276073">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.136111"
                        y3="3.100045"
                        z3="1.72527">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="0.778604"
                        y3="3.377131"
                        z3="0.731728">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="1.456035"
                        y3="4.608638"
                        z3="0.777741">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="1.156821"
                        y3="5.453036"
                        z3="1.819788">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="0.250551"
                        y3="5.190075"
                        z3="2.81509">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.422115"
                        y3="3.952325"
                        z3="2.766838">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="0.981639"
                        y3="2.678955"
                        z3="-0.073904">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="2.181901"
                        y3="4.861406"
                        z3="0.013277">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="0.046056"
                        y3="5.891121"
                        z3="3.616356">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.142108"
                        y3="3.697692"
                        z3="3.536554">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
               </bondArray>
               <formula concise="C12H9I"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.03286999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H5I.C6H4/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H;1-2,5-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,1,3,6,4,5,10;14,15,13,16,18,17/E:(2,3)(4,5);(1,2,5,6)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.2,4.2,5.3,6.3/rA:22nC3C3C3C3C3C3HHHIHHC2C3C3C2C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;;s13;s14;s15;s16;s13s17;s14;s15;s17;s18;/rC:-1.6427,.9367,4.1221;-.4003,.3734,4.4218;.496,.0828,3.3916;.1807,.3839,2.0783;-1.0196,1.0778,1.7969;-1.9809,1.2487,2.8166;-2.3625,1.1141,4.9129;-.1483,.1287,5.446;1.4406,-.3997,3.6127;-1.7503,1.0124,-.2287;-2.949,1.6731,2.5818;.8682,.1475,1.2761;-.1361,3.1,1.7253;.7786,3.3771,.7317;1.456,4.6086,.7777;1.1568,5.453,1.8198;.2506,5.1901,2.8151;-.4221,3.9523,2.7668;.9816,2.679,-.0739;2.1819,4.8614,.0133;.0461,5.8911,3.6164;-1.1421,3.6977,3.5366;</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=PhI_pbenzyne_ts_oss_qzvpd-t.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=20</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=80GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=PhI_pbenzyne_ts_oss</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=PhI_pbenzyne_ts_oss_qzvpd-t</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">iodobenzene attack by p-benzyne singlet</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">12 12 12 12 12 12 1 1 1 127 1 1 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 1 1 1 5 1 1 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 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="9">7 8 9 11 12 19 20 21 22</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">
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8480000000e+00</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.4900000000e-01</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
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                        </list>
                     </module>
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                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">10</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="7">6.5627400000e+02 1.4923200000e+02 1.9015300000e+01 1.0737800000e+01 6.4420800000e+00 3.0920300000e+00 1.5787400000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="7">9.1000000000e-05 6.1300000000e-04 5.9923000000e-02 -2.4925800000e-01 -4.3750000000e-03 5.1399900000e-01 5.0721300000e-01</array>
                        </list>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.7817898176e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.5608843716e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.5493242649e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.4666212492e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8667676825e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="8">3.1822407776e+02 9.5810227352e+01 3.5322295259e+01 1.3107447819e+01 6.2949152988e+00 3.6826101201e+00 2.0858950647e+00 1.1644342344e+00</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.3180613129e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.2215084697e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.1780000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.8780000000e-01</array>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.5000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.7390000000e-01</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">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">8</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">9</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">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">25</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">19.4586090 19.3492600 4.8237670 4.8843150</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">-21.84204000 -28.46819100 -0.24371300 -0.32080400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="7">2 2 2 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="7">40.0158350 17.4297470 9.0054840 19.4586090 19.3492600 4.8237670 4.8843150</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="7">49.99429300 281.02531700 61.57332600 21.84204000 28.46819100 0.24371300 0.32080400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="7">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="8">2 2 2 2 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="8">15.3554660 14.9718330 8.9601640 8.2590960 19.4586090 19.3492600 4.8237670 4.8843150</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="8">67.44284100 134.88113700 14.67505100 29.37566600 21.84204000 28.46819100 0.24371300 0.32080400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="8">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="10">2 2 2 2 2 2 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="10">15.0689080 14.5553220 6.7186470 6.4563930 1.1917790 1.2911570 19.4586090 19.3492600 4.8237670 4.8843150</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="10">35.43952900 53.17605700 9.06719500 13.20693700 0.08933500 0.05238000 21.84204000 28.46819100 0.24371300 0.32080400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="10">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</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">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">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">17</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">18</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">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>
                     <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">22</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">-0.0009472547</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="253">0.000000 1.396612 0.000000 2.415993 1.396161 0.000000 2.794137 2.414405 1.383737 0.000000 2.411363 2.787372 2.414553 1.414656 0.000000 1.384255 2.416830 2.797396 2.442421 1.411782 0.000000 1.083919 2.154037 3.398409 3.877547 3.393199 2.134962 0.000000 2.153725 1.082803 2.153646 3.393339 3.869846 3.395086 2.481444 0.000000 3.398848 2.154380 1.083468 2.134439 3.395973 3.880474 4.294835 2.482976 0.000000 4.352859 4.884476 4.360845 3.073480 2.154432 3.063200 5.178934 5.962401 5.189682 0.000000 2.149723 3.401523 3.879832 3.422018 2.166333 1.082755 2.467861 4.293296 4.962651 3.126121 0.000000 3.876550 3.399378 2.148966 1.082732 2.168108 3.421083 4.959672 4.292136 2.467161 3.141565 4.313211 0.000000 3.562987 3.843903 3.504317 2.757248 2.208011 2.832287 4.365979 4.761629 4.277475 3.283617 3.268329 3.150886 0.000000 4.828383 4.901914 4.243529 3.336211 3.107300 4.061033 5.698246 5.799673 4.796125 3.593052 4.496815 3.276418 1.378624 0.000000 5.854083 5.887472 5.313881 4.600708 4.431097 5.221004 6.625147 6.666093 5.755067 4.922074 5.592500 4.527212 2.389266 1.406286 0.000000 5.790982 5.915891 5.634455 5.168735 4.886752 5.339992 6.385877 6.572793 6.127783 5.689231 5.632576 5.341133 2.686480 2.374091 1.374191 0.000000 4.835707 5.119127 5.145615 4.862812 4.422783 4.529222 5.276603 5.718254 5.770456 5.542694 4.760275 5.308273 2.388607 2.811762 2.437633 1.371532 0.000000 3.524306 3.943101 4.025780 3.683881 3.092052 3.121203 4.052934 4.676870 4.808898 4.402366 3.407922 4.285344 1.375879 2.431922 2.813308 2.375305 1.409550 0.000000 5.246841 5.237995 4.357246 3.246689 3.173145 4.379221 6.204850 6.184690 4.824927 3.203920 4.849162 2.871167 2.159562 1.085226 2.161950 3.363374 3.896986 3.414939 0.000000 6.849351 6.800365 6.090199 5.321417 5.267545 6.183808 7.661605 7.572540 6.417531 5.507812 6.564180 5.053842 3.377350 2.165292 1.084056 2.159699 3.418815 3.897361 2.492252 0.000000 5.258718 5.594035 5.830109 5.719529 5.254930 5.128372 5.504751 6.049042 6.443554 6.466355 5.275586 6.256372 3.376314 3.895876 3.419143 2.157168 1.084118 2.167901 4.981099 4.313273 0.000000 2.866475 3.519208 3.971442 3.854513 3.147265 2.686899 3.171551 4.167894 4.844070 4.664564 2.876640 4.664250 2.156377 3.414519 3.897591 3.363568 2.164997 1.084293 4.310862 4.981641 2.495843 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6554813 0.4337678 0.3050927</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="8">Defaulting to unpruned grid for atomic number 53.</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= 1394 1394 1394 1394 1394 MxSgAt= 22 MxSgA2= 22.</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">-567.984628617934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.438712591339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-87.454083973405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-613.970004018605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">41.468708572734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.729396874879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-139.759392856274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.691905981844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">27.037490893035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.365219443512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-31.673313461668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.775984119804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.410764676292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.968280938133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192296818329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.109702868132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141421929999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.128839057902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019136189770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.139165629908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010326572006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.140685824592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001520194684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141091168909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405344317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141211641116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120472207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141260254284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048613169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141278335652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018081367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141281162992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002827340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141282093763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000930770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141282380127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000286364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141282445043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141282463209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141282466859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141282467541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141282467672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141282467723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141282467723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.141282467708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-760.141282468</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0368</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.738700449880e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.427830322087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.231664233399e+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= 10737418240 LenX= 10733439354 LenY= 10731466734</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">2.0368</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="22">C C C C C C H H H I H H C C C C C C H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="22">13 13 13 13 13 13 1 1 1 127 1 1 13 13 13 13 13 13 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="22">-0.02334 0.03440 -0.02374 0.04162 -0.04323 0.03573 0.00099 -0.00329 0.00098 0.00009 -0.00323 -0.00359 0.42210 0.05268 0.05307 0.46078 0.04943 0.04896 0.00929 0.01362 0.01387 0.00935</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="22">-13.12169 19.33536 -13.34424 23.39654 -24.30009 20.08542 2.21410 -7.34432 2.19595 0.04097 -7.21938 -8.02443 237.25955 29.61355 29.83219 259.00476 27.78383 27.52252 20.76145 30.44909 30.98901 20.89774</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="22">-4.68215 6.89934 -4.76156 8.34847 -8.67088 7.16698 0.79004 -2.62064 0.78357 0.01462 -2.57605 -2.86332 84.66011 10.56685 10.64487 92.41934 9.91396 9.82072 7.40820 10.86499 11.05765 7.45683</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="22">-4.37693 6.44958 -4.45116 7.80425 -8.10564 6.69977 0.73854 -2.44980 0.73249 0.01367 -2.40813 -2.67666 79.14127 9.87802 9.95095 86.39469 9.26769 9.18052 6.92527 10.15672 10.33682 6.97074</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="22">0.021971 -0.062833 0.011642 -0.080253 0.050754 -0.042284 0.000424 -0.012511 -0.003146 -0.006869 0.014822 -0.003579 -0.119922 0.003034 -0.059294 -0.137105 -0.003332 -0.042783 -0.004690 -0.005294 -0.003415 -0.004668</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="22">-0.059530 0.166188 -0.052928 0.201238 -0.089379 0.154630 -0.001644 -0.000972 -0.000765 -0.008768 0.000214 0.004458 0.525165 0.021232 0.063198 0.664808 0.011016 0.047123 -0.003965 -0.007514 -0.008864 -0.003563</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="22">0.037559 -0.103355 0.041285 -0.120985 0.038625 -0.112346 0.001220 0.013484 0.003911 0.015637 -0.015036 -0.000880 -0.405243 -0.024266 -0.003905 -0.527703 -0.007684 -0.004340 0.008655 0.012808 0.012279 0.008231</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="22">-0.040816 0.123551 -0.045786 0.111572 -0.054579 0.126520 -0.000674 0.003913 -0.001199 0.003184 -0.001251 -0.002275 0.488995 0.064429 0.038633 0.629426 0.075753 0.049150 -0.000637 -0.002258 -0.001189 0.001428</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="22">-0.005145 0.015871 -0.007623 0.006275 0.000078 0.004908 0.001534 0.007622 -0.000594 0.009978 0.003872 -0.014973 0.041660 -0.052894 -0.036945 0.072925 -0.076389 -0.021321 -0.013233 -0.016691 -0.017865 -0.012884</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="22">-0.021045 0.027190 -0.016716 0.028197 0.025552 0.012965 -0.003344 -0.007102 -0.001999 0.006751 -0.002652 0.007058 0.019400 0.001664 0.070522 0.021322 -0.003215 0.051498 0.007031 0.009622 0.007234 0.006309</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">0.3723 0.9107 0.1788 0.8031 -0.2195 -0.554 0.4653 -0.3498 0.8131</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0803 0.0367 0.0437</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.782 4.922 5.86</vector3>
                     <vector3 dictRef="g:coupling.g">-3.847 1.756 2.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.596 1.642 1.955</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">0.8852 -0.3563 -0.2992 0.2389 -0.2039 0.9494 0.3993 0.9119 0.0953</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1179 -0.1052 0.2231</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.825 -14.117 29.942</vector3>
                     <vector3 dictRef="g:coupling.g">-5.647 -5.037 10.684</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.279 -4.709 9.987</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">0.454 0.8782 0.1503 0.8907 -0.4429 -0.1024 0.0234 -0.1803 0.9833</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0795 0.0353 0.0442</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.662 4.735 5.927</vector3>
                     <vector3 dictRef="g:coupling.g">-3.805 1.69 2.115</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.557 1.579 1.977</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">0.4368 -0.2246 0.8711 0.8379 -0.2506 -0.4848 0.3272 0.9417 0.0787</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1251 -0.1173 0.2424</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.788 -15.734 32.523</vector3>
                     <vector3 dictRef="g:coupling.g">-5.991 -5.614 11.605</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.6 -5.248 10.848</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">0.3139 0.936 -0.1589 0.3034 0.0597 0.951 0.8997 -0.3468 -0.2652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.112 0.0403 0.0718</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.032 5.402 9.631</vector3>
                     <vector3 dictRef="g:coupling.g">-5.364 1.927 3.436</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.014 1.802 3.212</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">0.1092 -0.0995 0.989 0.892 -0.4293 -0.1417 0.4387 0.8977 0.0419</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1131 -0.104 0.2171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.178 -13.95 29.128</vector3>
                     <vector3 dictRef="g:coupling.g">-5.416 -4.978 10.394</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.063 -4.653 9.716</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">-0.0718 0.8235 0.5627 0.9113 0.2835 -0.2985 0.4053 -0.4914 0.7709</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -3.0E-4 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.065 -0.154 2.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.737 -0.055 0.792</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.689 -0.051 0.74</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.8824 -0.357 -0.3064 0.4283 0.8791 0.2092 0.1947 -0.3159 0.9286</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 -8.0E-4 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.932 -0.404 9.336</vector3>
                     <vector3 dictRef="g:coupling.g">-3.187 -0.144 3.331</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.979 -0.135 3.114</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.8734 0.4516 0.1823 -0.4866 0.8238 0.2906 -0.0189 -0.3425 0.9393</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -8.0E-4 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.076 -0.406 2.482</vector3>
                     <vector3 dictRef="g:coupling.g">-0.741 -0.145 0.886</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.692 -0.136 0.828</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.732 -0.6735 -0.1027 0.5854 0.6989 -0.4108 0.3485 0.2406 0.9059</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0101 0.0213</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.204 -1.082 2.286</vector3>
                     <vector3 dictRef="g:coupling.g">-0.43 -0.386 0.816</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.402 -0.361 0.763</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1174 0.1523 0.9813 0.1225 0.9828 -0.1378 0.9855 -0.104 0.1341</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0159 4.0E-4 0.0155</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.49 0.23 8.26</vector3>
                     <vector3 dictRef="g:coupling.g">-3.029 0.082 2.947</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.832 0.077 2.755</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.7078 -0.1473 0.6909 0.4395 0.8576 -0.2674 -0.5531 0.4929 0.6717</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0177 0.0011 0.0166</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.456 0.583 8.873</vector3>
                     <vector3 dictRef="g:coupling.g">-3.374 0.208 3.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.154 0.194 2.96</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">-0.4986 0.2397 0.833 0.7255 -0.4106 0.5524 0.4744 0.8798 0.0308</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4246 -0.365 0.7895</vector3>
                     <vector3 dictRef="g:coupling.mhz">-56.977 -48.973 105.95</vector3>
                     <vector3 dictRef="g:coupling.g">-20.331 -17.475 37.806</vector3>
                     <vector3 dictRef="g:coupling.ten">-19.005 -16.336 35.341</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">0.6757 -0.4213 0.605 -0.2632 0.6287 0.7317 0.6886 0.6537 -0.3139</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0845 -0.0038 0.0883</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.339 -0.511 11.85</vector3>
                     <vector3 dictRef="g:coupling.g">-4.046 -0.182 4.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.782 -0.17 3.953</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">0.7447 -0.3936 0.539 -0.6619 -0.3324 0.6718 0.0853 0.8571 0.5081</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1065 -0.0024 0.1089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.285 -0.322 14.607</vector3>
                     <vector3 dictRef="g:coupling.g">-5.097 -0.115 5.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.765 -0.107 4.872</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">-0.493 0.2379 0.8369 0.7244 -0.4204 0.5463 0.4818 0.8756 0.0349</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5646 -0.4474 1.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-75.765 -60.039 135.803</vector3>
                     <vector3 dictRef="g:coupling.g">-27.035 -21.423 48.458</vector3>
                     <vector3 dictRef="g:coupling.ten">-25.272 -20.027 45.299</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">0.7176 -0.4448 0.5358 -0.0867 0.7063 0.7025 0.691 0.5507 -0.4683</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1073 -0.0015 0.1088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.402 -0.199 14.601</vector3>
                     <vector3 dictRef="g:coupling.g">-5.139 -0.071 5.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.804 -0.066 4.87</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.7471 -0.4593 0.4805 -0.6128 -0.1957 0.7656 0.2576 0.8665 0.4277</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0867 -4.0E-4 0.0872</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.636 -0.059 11.695</vector3>
                     <vector3 dictRef="g:coupling.g">-4.152 -0.021 4.173</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.881 -0.02 3.901</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.7625 -0.3387 0.5512 0.4328 0.9003 -0.0454 -0.4809 0.2732 0.8331</matrix>
                     <vector3 dictRef="g:coupling.au">-0.014 -0.0046 0.0186</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.455 -2.468 9.923</vector3>
                     <vector3 dictRef="g:coupling.g">-2.66 -0.881 3.541</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.487 -0.823 3.31</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">0.7335 -0.4013 0.5486 0.4871 0.8733 -0.0125 -0.4741 0.2764 0.836</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0165 -0.0089 0.0255</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.827 -4.755 13.582</vector3>
                     <vector3 dictRef="g:coupling.g">-3.15 -1.697 4.846</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.944 -1.586 4.53</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">0.7216 -0.4156 0.5537 0.452 0.8886 0.078 -0.5244 0.194 0.8291</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0164 -0.0088 0.0253</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.77 -4.713 13.483</vector3>
                     <vector3 dictRef="g:coupling.g">-3.129 -1.682 4.811</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.925 -1.572 4.498</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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT125113.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-10-27T12:31:59.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a21"/>
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                           <scalar dataType="xsd:string">0.0460560274</scalar>
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                        <list type="molecule">
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                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
