<?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 09</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">18</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">18</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</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">b3lyp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(pcm,solvent=methylpropanoate)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=maxcyc=512</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.06879"
                        y3="-2.92434"
                        z3="-0.89909"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.1192"
                        y3="-2.55204"
                        z3="0.42996"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.74574"
                        y3="-2.91238"
                        z3="1.00999"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.05283"
                        y3="-2.8609"
                        z3="0.92728"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06958"
                        y3="-1.03002"
                        z3="0.29913"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.25101"
                        y3="-0.29731"
                        z3="0.12729"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.16231"
                        y3="-0.36558"
                        z3="0.24259"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.20078"
                        y3="1.08512"
                        z3="-0.03367"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.20837"
                        y3="-0.81163"
                        z3="0.13242"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.20537"
                        y3="1.01701"
                        z3="0.0814"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.08436"
                        y3="-0.93287"
                        z3="0.3375"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.02626"
                        y3="1.76594"
                        z3="-0.05557"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.12523"
                        y3="1.64573"
                        z3="-0.14884"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.16665"
                        y3="1.52453"
                        z3="0.05643"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.07591"
                        y3="3.26752"
                        z3="-0.19953"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.99445"
                        y3="3.5922"
                        z3="-0.69932"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.0507"
                        y3="3.75442"
                        z3="0.7845"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7788"
                        y3="3.64421"
                        z3="-0.77087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <formula concise="C8H9O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H9O/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0688,-2.9243,-.8991;.1192,-2.552,.43;-.7457,-2.9124,1.01;1.0528,-2.8609,.9273;.0696,-1.03,.2991;1.251,-.2973,.1273;-1.1623,-.3656,.2426;1.2008,1.0851,-.0337;2.2084,-.8116,.1324;-1.2054,1.017,.0814;-2.0844,-.9329,.3375;-.0263,1.7659,-.0556;2.1252,1.6457,-.1488;-2.1667,1.5245,.0564;-.0759,3.2675,-.1995;-.9944,3.5922,-.6993;-.0507,3.7544,.7845;.7788,3.6442,-.7709;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-44411.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=41GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=136,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=512,38=5,53=136/2</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">Single point</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <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:integer" dictRef="cc:uniqatoms">18</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </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>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 252 RedAO= T EigKep= 2.55D-06 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0118520930</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</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">MethylPropanoate</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">6.077700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.897506</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.068786"
                                 y3="-2.924337"
                                 z3="-0.899091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.119204"
                                 y3="-2.552035"
                                 z3="0.429963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-0.74574"
                                 y3="-2.912383"
                                 z3="1.00999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.052828"
                                 y3="-2.860904"
                                 z3="0.927282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.069583"
                                 y3="-1.030018"
                                 z3="0.299131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.251013"
                                 y3="-0.297312"
                                 z3="0.127289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.162311"
                                 y3="-0.365581"
                                 z3="0.242593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.200778"
                                 y3="1.08512"
                                 z3="-0.033667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.208372"
                                 y3="-0.811628"
                                 z3="0.132424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.205372"
                                 y3="1.017011"
                                 z3="0.081399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.084356"
                                 y3="-0.932867"
                                 z3="0.337502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.026264"
                                 y3="1.76594"
                                 z3="-0.055571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.125231"
                                 y3="1.645731"
                                 z3="-0.148839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.166652"
                                 y3="1.524533"
                                 z3="0.05643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.075914"
                                 y3="3.267519"
                                 z3="-0.199533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.99445"
                                 y3="3.592204"
                                 z3="-0.699319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.050698"
                                 y3="3.754416"
                                 z3="0.784498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.7788"
                                 y3="3.64421"
                                 z3="-0.770867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H9O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C8H9O/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0688,-2.9243,-.8991;.1192,-2.552,.43;-.7457,-2.9124,1.01;1.0528,-2.8609,.9273;.0696,-1.03,.2991;1.251,-.2973,.1273;-1.1623,-.3656,.2426;1.2008,1.0851,-.0337;2.2084,-.8116,.1324;-1.2054,1.017,.0814;-2.0844,-.9329,.3375;-.0263,1.7659,-.0556;2.1252,1.6457,-.1488;-2.1667,1.5245,.0564;-.0759,3.2675,-.1995;-.9944,3.5922,-.6993;-.0507,3.7544,.7845;.7788,3.6442,-.7709;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 1.381136 0.000000 2.075617 1.102003 0.000000 2.075572 1.101989 1.801204 0.000000 2.241469 1.528435 2.171030 2.171057 0.000000 3.058166 2.540941 3.406579 2.692818 1.400773 0.000000 3.060437 2.541253 2.692328 3.406211 1.400798 2.417041 0.000000 4.255127 3.822781 4.567076 4.064040 2.421604 1.392677 2.786583 0.000000 3.178898 2.735355 3.729621 2.483267 2.156364 1.086777 3.401852 2.154178 0.000000 4.256649 3.822838 4.063703 4.566532 2.421414 2.786284 1.392623 2.409862 3.873006 0.000000 3.182944 2.736043 2.482462 3.729221 2.156470 3.401883 1.086733 3.873260 4.299334 2.154118 0.000000 4.766472 4.347621 4.851780 4.851611 2.819997 2.433492 2.433698 1.403434 3.416548 1.403549 3.416696 0.000000 5.067284 4.688325 5.510151 4.755822 3.403821 2.148469 3.873826 1.087273 2.474800 3.397236 4.960476 2.156868 0.000000 5.069778 4.688611 4.755470 5.509582 3.403731 3.873574 2.148462 3.397173 4.960268 1.087318 2.474791 2.156869 4.298498 0.000000 6.232929 5.856752 6.332677 6.332562 4.328817 3.817796 3.817741 2.533835 4.686960 2.533650 4.686735 1.509281 2.734558 2.733990 0.000000 6.605731 6.345642 6.730026 6.962742 4.847061 4.566587 4.071786 3.398174 5.508503 2.699190 4.768560 2.164956 3.718090 2.494088 1.094950 0.000000 6.888722 6.318693 6.706723 6.708250 4.810495 4.306144 4.301595 3.059531 5.135889 3.053032 5.128956 2.158784 3.170542 3.159070 1.098190 1.765982 0.000000 6.608053 6.345905 6.963087 6.728693 4.847297 4.070045 4.568746 2.696381 4.765931 3.400804 5.511423 2.165104 2.488717 3.721980 1.094922 1.775455 1.766175 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.4744186 0.9952587 0.8738597</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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 261 261 261 261 261 MxSgAt= 18 MxSgA2= 18.</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="l401"/>
               <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">-385.324978884945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.401379703522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076400818577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.525730085467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124350381945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.538011055929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012280970462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546226898292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008215842363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546542308658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000315410366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546660688009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118379351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546684817936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024129927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546689700927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004882991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690720904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001019976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690863591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690912845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690931541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690936836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690938077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690938354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690938444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690938502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690938618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690938794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690938820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690938838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.546690938836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-385.546690939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7554</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.837819441031e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.710626900472e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.345531595381e+02</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">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep R1 and R2 ints in memory in canonical form, NReq=1025709454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      478459 IEndB=      478459 NGot=  5502926848 MDV=  4486209628</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4486209628 LenY=  4486141066</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 512 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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7554</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="18">O C H H C C C C H C H C H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="18">17 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="18">0.05859 -0.02423 0.00558 0.00554 0.06888 0.00053 0.00054 -0.00127 -0.00031 -0.00125 -0.00031 0.00378 0.00051 0.00051 -0.00163 0.00052 0.00229 0.00050</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="18">-35.51412 -27.23432 24.93439 24.78447 77.43459 0.59541 0.60450 -1.42863 -1.38201 -1.40558 -1.36881 4.25256 2.29058 2.29342 -1.82875 2.33669 10.22754 2.21418</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="18">-12.67232 -9.71788 8.89721 8.84372 27.63059 0.21246 0.21570 -0.50977 -0.49313 -0.50155 -0.48842 1.51742 0.81734 0.81835 -0.65255 0.83379 3.64944 0.79007</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="18">-11.84623 -9.08439 8.31722 8.26721 25.82940 0.19861 0.20164 -0.47654 -0.46099 -0.46885 -0.45659 1.41850 0.76406 0.76500 -0.61001 0.77943 3.41154 0.73857</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="18">-1.639922 -0.048741 -0.003480 -0.001027 -0.079867 -0.025028 -0.021762 0.005837 0.005911 0.006063 0.005846 -0.036698 0.000319 0.000320 -0.002525 -0.000451 -0.001233 -0.000583</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="18">3.164781 0.033768 -0.010232 -0.010249 0.149694 -0.023089 -0.023826 0.016096 -0.002004 0.015897 -0.002277 -0.029413 0.001781 0.001681 0.001278 0.001463 0.001664 0.001559</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="18">-1.524860 0.014973 0.013712 0.011276 -0.069826 0.048117 0.045589 -0.021932 -0.003906 -0.021960 -0.003569 0.066111 -0.002100 -0.002001 0.001248 -0.001012 -0.000431 -0.000975</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="18">-0.172706 -0.002245 0.000358 0.000053 -0.001605 0.007220 -0.007622 0.000430 0.002706 -0.001930 -0.001997 0.000347 0.000745 -0.000826 -0.000067 -0.000923 -0.000053 0.000772</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="18">0.027874 0.002875 -0.012537 0.013921 -0.002553 -0.008334 0.015310 -0.001815 0.001224 -0.000301 -0.002279 0.004585 0.000399 -0.000629 0.000157 0.000186 0.000007 -0.000200</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="18">-0.785537 0.002100 -0.000859 -0.000086 0.104715 -0.004479 -0.003208 -0.009745 0.002566 -0.009650 0.002674 0.011727 -0.000004 0.000041 0.000846 -0.000370 0.000784 -0.000449</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">0.0411 0.1622 0.9859 0.9985 0.0283 -0.0463 -0.0354 0.9863 -0.1608</matrix>
                     <vector3 dictRef="g:coupling.au">-1.653 -1.6461 3.2991</vector3>
                     <vector3 dictRef="g:coupling.mhz">119.607 119.111 -238.718</vector3>
                     <vector3 dictRef="g:coupling.g">42.679 42.502 -85.18</vector3>
                     <vector3 dictRef="g:coupling.ten">39.896 39.731 -79.628</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9985 0.0283 -0.0459 0.0486 -0.1047 0.9933 -0.0233 0.9941 0.106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0489 0.0149 0.034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.567 1.998 4.568</vector3>
                     <vector3 dictRef="g:coupling.g">-2.343 0.713 1.63</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.19 0.667 1.524</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">0.3148 0.9283 0.1976 0.827 -0.3705 0.4229 -0.4658 -0.0303 0.8844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0101 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.492 -5.363 10.855</vector3>
                     <vector3 dictRef="g:coupling.g">-1.96 -1.914 3.873</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.832 -1.789 3.621</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">-0.3522 0.907 0.2309 0.7603 0.4211 -0.4946 0.5458 -0.0014 0.8379</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0101 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.491 -5.364 10.855</vector3>
                     <vector3 dictRef="g:coupling.g">-1.959 -1.914 3.873</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.832 -1.789 3.621</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.0554 -0.3708 0.9271 0.9984 0.0289 -0.0481 -0.009 0.9283 0.3718</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1119 -0.0798 0.1917</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.011 -10.707 25.718</vector3>
                     <vector3 dictRef="g:coupling.g">-5.356 -3.821 9.177</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.007 -3.572 8.579</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">0.7694 -0.6372 0.0447 0.6278 0.7672 0.1312 -0.1179 -0.0729 0.9903</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0315 -0.0179 0.0494</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.226 -2.408 6.634</vector3>
                     <vector3 dictRef="g:coupling.g">-1.508 -0.859 2.367</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.41 -0.803 2.213</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">0.7233 0.6808 -0.1155 -0.6555 0.7296 0.1951 0.2171 -0.0654 0.974</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0314 -0.0178 0.0492</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.211 -2.393 6.604</vector3>
                     <vector3 dictRef="g:coupling.g">-1.503 -0.854 2.357</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.405 -0.798 2.203</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.055 0.2332 0.9709 0.9962 -0.0779 -0.0377 0.0668 0.9693 -0.2366</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0244 0.0059 0.0185</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.271 0.788 2.483</vector3>
                     <vector3 dictRef="g:coupling.g">-1.167 0.281 0.886</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.091 0.263 0.828</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0536 -0.5934 0.8031 -0.3686 0.7357 0.5682 0.928 0.3265 0.1793</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0014 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.052 -0.735 3.788</vector3>
                     <vector3 dictRef="g:coupling.g">-1.089 -0.262 1.352</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.018 -0.245 1.263</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">0.0246 0.2345 0.9718 0.9893 0.1345 -0.0574 -0.1441 0.9628 -0.2287</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0243 0.0058 0.0185</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.26 0.781 2.48</vector3>
                     <vector3 dictRef="g:coupling.g">-1.163 0.279 0.885</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.088 0.26 0.827</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0557 -0.5938 0.8027 0.3771 0.7569 0.5337 0.9245 -0.273 -0.2661</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0014 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.044 -0.74 3.784</vector3>
                     <vector3 dictRef="g:coupling.g">-1.086 -0.264 1.35</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.015 -0.247 1.262</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">0.9985 0.0283 -0.0477 -0.0338 0.9924 -0.1185 0.0439 0.1199 0.9918</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0369 -0.0308 0.0677</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.953 -4.136 9.089</vector3>
                     <vector3 dictRef="g:coupling.g">-1.767 -1.476 3.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.652 -1.38 3.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">-0.1677 0.0326 0.9853 0.9043 -0.3929 0.1669 0.3925 0.919 0.0364</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 1.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.157 0.037 1.12</vector3>
                     <vector3 dictRef="g:coupling.g">-0.413 0.013 0.4</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.386 0.012 0.374</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">0.2589 0.0452 0.9649 0.8583 0.4474 -0.2513 -0.443 0.8932 0.077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 1.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.156 0.039 1.117</vector3>
                     <vector3 dictRef="g:coupling.g">-0.413 0.014 0.399</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.386 0.013 0.373</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.9985 0.0281 -0.0477 0.0537 -0.7013 0.7109 0.0134 0.7123 0.7017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 4.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.34 0.057 0.283</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 0.02 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 0.019 0.094</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">-0.177 0.0786 0.9811 0.9112 0.3899 0.1332 -0.3721 0.9175 -0.1406</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.574 -0.437 1.011</vector3>
                     <vector3 dictRef="g:coupling.g">-0.205 -0.156 0.361</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.191 -0.146 0.337</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9989 0.0283 -0.0369 0.0439 -0.3147 0.9482 -0.0152 0.9488 0.3156</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.659 -0.369 1.028</vector3>
                     <vector3 dictRef="g:coupling.g">-0.235 -0.132 0.367</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 -0.123 0.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1406.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-04-22T14:05:20.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-10.19171 -10.18534 -10.18533 -10.17401 -1.02883 -0.87581 -0.79455 -0.76236 -0.71516 -0.65208 -0.62565 -0.58938 -0.51777 -0.49658 -0.47583 -0.45443 -0.44186 -0.43491 -0.43039 -0.42791 -0.39230 -0.37668 -0.36842 -0.35454 -0.32368 -0.29226 -0.26979 -0.25689</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.02942 -0.02833 0.00555 0.01676 0.02233 0.03440 0.03585 0.04651 0.05233 0.05402 0.06294 0.07315 0.08285 0.08702 0.09315 0.09864 0.10608 0.11914 0.12362 0.13658 0.13680 0.14442 0.14778 0.15039 0.16090 0.16158 0.17119 0.18208 0.18878 0.18896 0.19675 0.19870 0.20742 0.21223 0.21501 0.21879 0.22574 0.22838 0.24230 0.24763 0.25426 0.25466 0.25876 0.26594 0.27721 0.28058 0.28590 0.29499 0.30334 0.32100 0.32754 0.33927 0.35567 0.36299 0.40736 0.42567 0.45158 0.45212 0.47213 0.49798 0.51842 0.53268 0.53999 0.54308 0.55699 0.56185 0.56770 0.59511 0.60210 0.61554 0.61831 0.63001 0.63087 0.63417 0.63789 0.66769 0.68053 0.68361 0.68947 0.70207 0.70918 0.71380 0.73728 0.75100 0.77364 0.82808 0.84769 0.85198 0.86659 0.88415 0.88859 0.93082 0.93637 0.94187 0.96885 0.99508 1.00765 1.00839 1.05137 1.06453 1.07850 1.09677 1.10206 1.14178 1.14609 1.23218 1.31133 1.31563 1.35701 1.40712 1.41819 1.44169 1.44962 1.47547 1.49634 1.49732 1.51644 1.54043 1.56014 1.56544 1.58606 1.59961 1.60064 1.60972 1.63347 1.65977 1.66263 1.66953 1.68547 1.71180 1.72036 1.76608 1.76814 1.80131 1.82601 1.86169 1.89053 1.91014 1.92212 1.92293 1.93413 1.97565 1.99638 2.01806 2.05275 2.06537 2.10554 2.10605 2.17028 2.19598 2.23769 2.26742 2.30311 2.34033 2.35331 2.38637 2.39957 2.43080 2.44708 2.45170 2.53831 2.54503 2.57973 2.58747 2.62663 2.63290 2.65405 2.67867 2.68269 2.70985 2.71244 2.73924 2.76772 2.76855 2.78467 2.78573 2.84416 2.84894 2.88132 2.89774 2.90277 2.92059 2.92089 2.96705 3.02258 3.07748 3.11669 3.16327 3.17668 3.21671 3.25042 3.33219 3.41100 3.48161 3.57609 3.61876 3.68338 3.79383 3.79506 3.81758 3.97779 4.01756 4.13502 4.14349 4.25655 4.35473 4.82706 5.01172 5.04311 5.55572 23.56742 23.81500 23.90826 23.93172 23.96818 24.04195 24.08438 24.16395 49.85394</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="32">-19.14181 -10.23194 -10.20509 -10.20026 -10.19112 -10.19110 -10.18557 -10.18555 -10.17404 -0.98291 -0.87275 -0.78927 -0.76150 -0.70916 -0.64437 -0.62459 -0.58681 -0.50869 -0.49473 -0.46776 -0.43870 -0.43519 -0.43406 -0.42719 -0.41381 -0.39152 -0.36737 -0.36098 -0.35367 -0.27725 -0.26488 -0.26181</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="220">-0.14952 -0.02610 -0.02258 0.00597 0.01706 0.02238 0.03501 0.03730 0.04652 0.05285 0.05506 0.06434 0.07317 0.08298 0.08736 0.09382 0.10080 0.10617 0.12139 0.12422 0.13677 0.13708 0.14485 0.14869 0.15159 0.16104 0.16281 0.17193 0.18395 0.18914 0.18947 0.19714 0.20040 0.20900 0.21374 0.21589 0.21914 0.22596 0.22917 0.24355 0.24803 0.25482 0.25709 0.25936 0.26717 0.28192 0.28223 0.28855 0.29583 0.30413 0.32811 0.32833 0.34307 0.35639 0.36710 0.40917 0.42692 0.45196 0.45268 0.47247 0.49931 0.51917 0.53523 0.54101 0.54436 0.55729 0.56320 0.56874 0.59532 0.60472 0.61611 0.62075 0.63102 0.63130 0.63574 0.64017 0.66890 0.68170 0.68421 0.69089 0.70222 0.71079 0.71495 0.73759 0.75218 0.77428 0.82877 0.84843 0.85584 0.86701 0.88871 0.89024 0.93242 0.93739 0.94415 0.97044 0.99645 1.00882 1.01687 1.05544 1.06655 1.08313 1.10146 1.10459 1.14649 1.15945 1.26064 1.31610 1.31647 1.35803 1.40779 1.42134 1.44542 1.45074 1.47595 1.49775 1.50327 1.51759 1.54146 1.56157 1.56674 1.58843 1.60130 1.61018 1.61092 1.63816 1.66085 1.66347 1.67241 1.68913 1.71498 1.72171 1.76649 1.76919 1.80133 1.82688 1.86342 1.89129 1.91177 1.92361 1.92442 1.93583 1.97738 1.99717 2.02003 2.05531 2.06619 2.10689 2.10798 2.17120 2.20081 2.23898 2.27295 2.30477 2.34183 2.35420 2.38653 2.40142 2.43119 2.44867 2.45410 2.53914 2.54552 2.58054 2.58826 2.62975 2.63382 2.65744 2.67957 2.69828 2.71038 2.71337 2.74352 2.76883 2.77249 2.78672 2.79706 2.86048 2.87561 2.88482 2.89923 2.91224 2.92213 2.93978 2.98230 3.04719 3.08898 3.13265 3.16555 3.19377 3.23572 3.26039 3.33408 3.41186 3.48222 3.57771 3.62053 3.68552 3.79424 3.79625 3.81776 3.97829 4.03432 4.13637 4.14439 4.26168 4.35874 4.82854 5.03049 5.13295 5.57466 23.56828 23.81495 23.90898 23.93199 23.96889 24.04288 24.08460 24.16440 49.87630</array>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0158 3.1101 2.3130</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8759</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.2664 -53.6720 -58.9980</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1346 -0.2218 -7.9568</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3791 -0.0266 -5.3526 -0.1346 -0.2218 -7.9568</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.6562 22.6563 -0.0278 -1.2736 -1.7244 0.2375 -1.6543 1.7522 19.8275 -0.6175</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-298.9107 -1373.7881 -126.4420 13.5259 3.0748 14.3727 -54.3705 5.7008 2.2600 -268.0613 -82.0196 -263.6731 -6.0178 1.9737 5.8671</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-KIMIK2174</scalar>
                           <formula concise="C 8.0 H 9.0 O 1.0" formalCharge="0">
                              <atomArray count="8.0 9.0 1.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">EGARCIAP</scalar>
                           <scalar dataType="xsd:date">2024-04-22T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single point</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">2</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G09RevD.01</scalar>
                           <scalar dataType="xsd:string">HF=-385.5466909</scalar>
                           <scalar dataType="xsd:string">S2=0.755422</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.750022</scalar>
                           <scalar dataType="xsd:string">RMSD=2.048e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.0062325,1.2235942,0.9099921</scalar>
                           <scalar dataType="xsd:string">Quadrupole=3.9992411,-0.0197407,-3.9795005,-0.1000435,-0.1649244,-5.9156579</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C8H9O1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.068786</scalar>
                           <scalar dataType="xsd:string">-2.924337</scalar>
                           <scalar dataType="xsd:string">-0.899091</scalar>
                        </list>
                        <list type="molecule">
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