<?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:hostname">
                  <scalar dataType="xsd:string">GINC-KWY-DESKTOP</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">KWY</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">TitleCard Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">58</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">58</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RM062X</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(readfc,TS,noeigen,modredundant,maxstep=6,recalc=15,gdiis)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=tetrahydrofuran)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">m062x</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="B"
                        id="a1"
                        x3="1.92783"
                        y3="-0.7496"
                        z3="0.41828"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.64021"
                        y3="-1.68863"
                        z3="1.52422"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.74955"
                        y3="-1.5534"
                        z3="-0.81649"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.43286"
                        y3="-0.1318"
                        z3="0.5662"/>
                  <atom elementType="H"
                        id="a5"
                        x3="3.68388"
                        y3="0.37396"
                        z3="1.51258"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.37475"
                        y3="-0.1634"
                        z3="-0.39202"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.12281"
                        y3="-0.67258"
                        z3="-1.3321"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.65488"
                        y3="-2.91218"
                        z3="-0.45146"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.02594"
                        y3="-2.8339"
                        z3="0.98164"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.49033"
                        y3="-2.62155"
                        z3="0.90103"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.72753"
                        y3="-1.82469"
                        z3="0.18168"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.02404"
                        y3="-3.53678"
                        z3="0.5993"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.86153"
                        y3="-2.31238"
                        z3="1.89051"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.32608"
                        y3="-4.0352"
                        z3="1.86974"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.8178"
                        y3="-3.91439"
                        z3="2.83886"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.96953"
                        y3="-4.97201"
                        z3="1.41302"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.40339"
                        y3="-4.12197"
                        z3="2.06382"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.79833"
                        y3="-3.65126"
                        z3="-1.47258"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.5949"
                        y3="-4.68564"
                        z3="-1.1521"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.15877"
                        y3="-3.1352"
                        z3="-1.62963"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.32175"
                        y3="-3.6922"
                        z3="-2.44071"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.05484"
                        y3="-3.53627"
                        z3="-0.41348"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.66768"
                        y3="-3.06812"
                        z3="0.37022"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.01965"
                        y3="-4.62216"
                        z3="-0.2350"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.54623"
                        y3="-3.36314"
                        z3="-1.38309"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.90126"
                        y3="0.53924"
                        z3="0.46593"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.16023"
                        y3="1.0003"
                        z3="1.54486"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.42801"
                        y3="2.26428"
                        z3="1.18198"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.01833"
                        y3="2.51136"
                        z3="-0.16088"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.25104"
                        y3="3.21248"
                        z3="1.82257"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.43032"
                        y3="3.64914"
                        z3="-0.86884"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.65616"
                        y3="4.34129"
                        z3="1.12326"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.57697"
                        y3="3.05238"
                        z3="2.85303"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.25387"
                        y3="4.55596"
                        z3="-0.21246"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.11204"
                        y3="3.81977"
                        z3="-1.89889"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.29846"
                        y3="5.07702"
                        z3="1.61134"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.5908"
                        y3="5.45237"
                        z3="-0.73669"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.08449"
                        y3="0.4896"
                        z3="2.5029"/>
                  <atom elementType="N"
                        id="a39"
                        x3="0.77391"
                        y3="1.46303"
                        z3="-0.55481"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.3857"
                        y3="1.36436"
                        z3="-1.86194"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.75496"
                        y3="0.34149"
                        z3="-1.99534"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.64041"
                        y3="1.57612"
                        z3="-2.64309"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.21869"
                        y3="2.07751"
                        z3="-1.96656"/>
                  <atom elementType="I"
                        id="a44"
                        x3="-2.91597"
                        y3="0.45451"
                        z3="0.30895"/>
                  <atom elementType="I"
                        id="a45"
                        x3="-5.28011"
                        y3="-0.49236"
                        z3="-0.60533"/>
                  <atom elementType="C"
                        id="a46"
                        x3="5.74278"
                        y3="0.39468"
                        z3="-0.34293"/>
                  <atom elementType="C"
                        id="a47"
                        x3="6.6142"
                        y3="0.17478"
                        z3="-1.42301"/>
                  <atom elementType="C"
                        id="a48"
                        x3="6.22705"
                        y3="1.14637"
                        z3="0.74331"/>
                  <atom elementType="C"
                        id="a49"
                        x3="7.91562"
                        y3="0.67601"
                        z3="-1.42137"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.25638"
                        y3="-0.40449"
                        z3="-2.2780"/>
                  <atom elementType="C"
                        id="a51"
                        x3="7.52553"
                        y3="1.64798"
                        z3="0.74753"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.57362"
                        y3="1.34341"
                        z3="1.59533"/>
                  <atom elementType="C"
                        id="a53"
                        x3="8.37974"
                        y3="1.41599"
                        z3="-0.33425"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.57014"
                        y3="0.48743"
                        z3="-2.27491"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.87572"
                        y3="2.22912"
                        z3="1.60323"/>
                  <atom elementType="H"
                        id="a56"
                        x3="9.39705"
                        y3="1.81153"
                        z3="-0.32828"/>
                  <atom elementType="I"
                        id="a57"
                        x3="-3.45709"
                        y3="-3.19712"
                        z3="-2.14243"/>
                  <atom elementType="I"
                        id="a58"
                        x3="-2.21378"
                        y3="-5.27115"
                        z3="-3.34113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C23H27BI4NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">840.68048</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H27BNO2.2I2/c1-22(2)23(3,4)27-24(26-22,16-15-18-11-7-6-8-12-18)21-17-19-13-9-10-14-20(19)25(21)5;2*1-2/h6-17H,1-5H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,22,40,53,49,51,32,34,47,48,30,31,6,4,27,46,28,29,26,9,8,1,39,2,3;44,45;57,58/E:(1,2,3,4)(7,8)(11,12)(22,23)(26,27);2*(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.4;;/rA:58B4OOC3HC3HCCCHHHCHHHCHHHCHHHC3C3C3C3C3C3C3HC3HHHHNCHHHIIC3C3C3C3HC3HC3HHHII/rB:s1;s1;s1;s4;s4;s6;s3;s2s8;s9;s10;s10;s10;s9;s14;s14;s14;s8;s18;s18;s18;s8;s22;s22;s22;s1;s26;s27;s28;s28;s29;s30;s30;s31s32;s31;s32;s34;s27;s26s29;s39;s40;s40;s40;;s44;s6;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/home/kwy/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=/mnt/Scratch/Working/Zweifei/Indole_dimer/Ph_Indole_I3_ITrans_TS_3.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=Ph_Indole_I3_ITrans_TS_3.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(readfc,TS,noeigen,modredundant,maxstep=6,recalc=15,gdiis) freq</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=6,10=3,11=1,18=120,19=11,26=3,38=1,71=15/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=20,74=-55,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=20/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,31=1/2</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">7/10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=6,11=1,18=20,19=11,26=3,71=15/3(3)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/9=1,25=1,30=1,44=-1/16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32205,71=2,72=20,74=-55,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=20/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,31=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=6,11=1,18=20,19=11,26=3,71=15/3(-8)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/9=1,25=1,30=1,44=-1/16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=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">Title Card Required</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms I44        and H11        Dist= 5.98D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms I44        and C28        Dist= 6.04D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms I57        and H20        Dist= 6.31D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms I58        and H20        Dist= 6.47D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">The following ModRedundant input section has been read:</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B      27      44 B</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B      28      44 B</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 32 out of a maximum of 348</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="168">-0.00240 0.00057 0.00115 0.00139 0.00182 0.00212 0.00263 0.00319 0.00372 0.00452 0.00494 0.00657 0.00685 0.00713 0.00822 0.01034 0.01078 0.01136 0.01254 0.01354 0.01538 0.01592 0.01726 0.01740 0.01831 0.01870 0.01895 0.01948 0.01967 0.02008 0.02282 0.02330 0.02411 0.02462 0.02491 0.02531 0.02610 0.02734 0.02768 0.02960 0.03074 0.03119 0.03144 0.03255 0.03331 0.03494 0.03664 0.03928 0.04074 0.04231 0.04312 0.04353 0.04500 0.04643 0.04829 0.05124 0.05644 0.05851 0.05924 0.06034 0.06348 0.06757 0.06848 0.07419 0.07873 0.08442 0.08786 0.09203 0.09566 0.10053 0.10258 0.10393 0.10408 0.10426 0.10508 0.10844 0.10973 0.11072 0.11378 0.11554 0.11599 0.11706 0.11767 0.11838 0.11871 0.11895 0.12198 0.12268 0.13027 0.13363 0.13715 0.13841 0.14178 0.14256 0.14342 0.15544 0.17219 0.17297 0.17623 0.18107 0.18655 0.18864 0.18893 0.19080 0.19302 0.19787 0.19897 0.20060 0.20660 0.21859 0.22130 0.23270 0.23460 0.25451 0.26470 0.27239 0.27936 0.28808 0.29494 0.29584 0.29918 0.30532 0.32746 0.33240 0.33673 0.33750 0.33982 0.34054 0.34157 0.34218 0.34247 0.34291 0.34311 0.34395 0.34431 0.34780 0.34799 0.35038 0.35142 0.35164 0.35279 0.35993 0.36186 0.36195 0.36393 0.36423 0.36486 0.36633 0.36633 0.36690 0.37141 0.37526 0.38098 0.38426 0.39208 0.41127 0.42768 0.43142 0.43790 0.44610 0.48525 0.48720 0.48959 0.50579 0.52677 0.52732 0.61691 0.86135</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A113       R19      A112       R35       R26</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.38550  -0.38022   0.36928  -0.33985   0.30420</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A93       R27       D95      D111      D117</scalar>
                     </module>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00018563 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="348">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169</array>
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                  <module cmlx:templateRef="preddelta">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
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                        <array dataType="xsd:double" dictRef="cc:angle" size="111">104.7422 110.7235 110.4971 112.9441 111.7613 106.2581 108.113 108.2891 117.518 124.8357 117.6159 117.407 128.0144 114.5739 102.3956 109.4036 109.6755 114.3473 111.3379 109.4243 102.5047 109.8962 109.2847 110.8481 114.4998 109.5597 110.462 112.1724 108.9738 108.5986 108.1075 108.4229 131.6238 109.6218 111.4281 110.9725 107.997 107.8192 108.887 111.3522 110.9598 109.8667 108.7782 107.9526 107.8153 150.4865 106.264 110.6402 112.1273 108.7664 108.8193 108.185 108.195 127.908 124.0573 107.683 108.3232 124.4665 98.3796 127.2015 103.2104 105.7938 135.6061 118.5993 91.4434 91.0709 122.081 107.662 130.2529 119.2638 120.229 120.5034 117.7476 121.1632 121.0888 121.1215 119.6404 119.238 121.1738 119.43 119.3952 110.5338 125.6247 123.8393 108.4207 109.9855 111.226 108.7411 109.7579 108.6748 57.8053 81.0172 105.9148 119.3015 123.0789 117.6196 121.4394 118.7644 119.7961 121.0616 119.5382 119.3997 120.1457 119.7578 120.0965 120.5241 119.5564 119.9193 119.2089 120.4468 120.3442</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">27 28 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">163.7201</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.932</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.9648</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="168">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">3 4 26 2 4 26 2 2 3 3 26 26 2 2 3 3 4 4 1 1 1 1 1 1 1 1 5 5 4 4 7 7 3 3 3 18 18 18 22 22 22 3 3 3 9 9 9 22 22 22 3 3 3 9 9 9 18 18 18 2 2 2 8 8 8 14 14 14 2 2 2 8 8 8 10 10 10 9 12 13 10 10 10 8 8 19 19 21 21 1 1 1 39 39 39 1 1 27 27 26 26 38 38 26 38 27 27 30 30 44 44 27 27 29 29 44 44 29 30 28 28 39 39 28 28 31 31 28 28 33 33 29 29 35 35 30 30 36 36 26 26 26 29 29 29 6 6 48 48 6 6 47 47 46 46 50 50 46 46 52 52 47 47 54 54 48 48 55</array>
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                               delimiter="|"
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="1.927831"
                                 y3="-0.749595"
                                 z3="0.418284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.640208"
                                 y3="-1.688631"
                                 z3="1.524224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="O"
                                 id="a3"
                                 x3="1.749546"
                                 y3="-1.553404"
                                 z3="-0.816494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.432856"
                                 y3="-0.131801"
                                 z3="0.566199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="3.683877"
                                 y3="0.373961"
                                 z3="1.512581">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a6"
                                 x3="4.374749"
                                 y3="-0.163401"
                                 z3="-0.392021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="4.122812"
                                 y3="-0.672579"
                                 z3="-1.332099">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.654884"
                                 y3="-2.912179"
                                 z3="-0.451457">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.025943"
                                 y3="-2.833896"
                                 z3="0.981635">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.490325"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a11"
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                                 y3="-1.824694"
                                 z3="0.181681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.024038"
                                 y3="-3.536784"
                                 z3="0.599304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.861533"
                                 y3="-2.312377"
                                 z3="1.890507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.326078"
                                 y3="-4.035204"
                                 z3="1.869742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.817801"
                                 y3="-3.914386"
                                 z3="2.838855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.969532"
                                 y3="-4.972007"
                                 z3="1.413018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.403389"
                                 y3="-4.121968"
                                 z3="2.063821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.798334"
                                 y3="-3.651257"
                                 z3="-1.472577">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H"
                                 id="a19"
                                 x3="0.594904"
                                 y3="-4.685644"
                                 z3="-1.152098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.158773"
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                                 z3="-1.629626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-3.692201"
                                 z3="-2.440706">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="3.054839"
                                 y3="-3.536273"
                                 z3="-0.413477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H"
                                 id="a23"
                                 x3="3.667683"
                                 y3="-3.068124"
                                 z3="0.37022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.019646"
                                 y3="-4.622162"
                                 z3="-0.234996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.546234"
                                 y3="-3.363137"
                                 z3="-1.383092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.901263"
                                 y3="0.539236"
                                 z3="0.465925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.160229"
                                 y3="1.000297"
                                 z3="1.544864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.428006"
                                 y3="2.264279"
                                 z3="1.181981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.018334"
                                 y3="2.511364"
                                 z3="-0.160884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.251037"
                                 y3="3.21248"
                                 z3="1.822568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.430318"
                                 y3="3.649135"
                                 z3="-0.868836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.656155"
                                 y3="4.341294"
                                 z3="1.123255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.576972"
                                 y3="3.052382"
                                 z3="2.853034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.253867"
                                 y3="4.555959"
                                 z3="-0.212457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.112036"
                                 y3="3.819774"
                                 z3="-1.89889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.298457"
                                 y3="5.077022"
                                 z3="1.61134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.590801"
                                 y3="5.452366"
                                 z3="-0.736689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.084485"
                                 y3="0.489597"
                                 z3="2.502903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a39"
                                 x3="0.773905"
                                 y3="1.463029"
                                 z3="-0.55481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="1.385696"
                                 y3="1.364355"
                                 z3="-1.861943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.754957"
                                 y3="0.341487"
                                 z3="-1.99534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.640413"
                                 y3="1.576123"
                                 z3="-2.643093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.218686"
                                 y3="2.077507"
                                 z3="-1.966561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a44"
                                 x3="-2.915965"
                                 y3="0.454506"
                                 z3="0.308948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a45"
                                 x3="-5.280108"
                                 y3="-0.492357"
                                 z3="-0.605333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="5.742784"
                                 y3="0.394683"
                                 z3="-0.34293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="6.614204"
                                 y3="0.17478"
                                 z3="-1.423006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="6.227045"
                                 y3="1.146372"
                                 z3="0.743307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="7.915619"
                                 y3="0.676008"
                                 z3="-1.421371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.256377"
                                 y3="-0.404494"
                                 z3="-2.278001">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="7.525529"
                                 y3="1.64798"
                                 z3="0.747529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.573617"
                                 y3="1.343407"
                                 z3="1.595331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="8.37974"
                                 y3="1.415992"
                                 z3="-0.334254">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.570139"
                                 y3="0.487427"
                                 z3="-2.274909">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.875722"
                                 y3="2.229122"
                                 z3="1.60323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.397045"
                                 y3="1.811526"
                                 z3="-0.328281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a57"
                                 x3="-3.457088"
                                 y3="-3.19712"
                                 z3="-2.142435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a58"
                                 x3="-2.213781"
                                 y3="-5.271149"
                                 z3="-3.341133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a52" order="S"/>
                           <bond atomRefs2="a49 a53" order="S"/>
                           <bond atomRefs2="a49 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                        </bondArray>
                        <formula concise="C23H27BI4NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">840.68048</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H27BNO2.2I2/c1-22(2)23(3,4)27-24(26-22,16-15-18-11-7-6-8-12-18)21-17-19-13-9-10-14-20(19)25(21)5;2*1-2/h6-17H,1-5H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,22,40,53,49,51,32,34,47,48,30,31,6,4,27,46,28,29,26,9,8,1,39,2,3;44,45;57,58/E:(1,2,3,4)(7,8)(11,12)(22,23)(26,27);2*(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.4;;/rA:58B4OOC3HC3HCCCHHHCHHHCHHHCHHHC3C3C3C3C3C3C3HC3HHHHNCHHHIIC3C3C3C3HC3HC3HHHII/rB:s1;s1;s1;s4;s4;s6;s3;s2s8;s9;s10;s10;s10;s9;s14;s14;s14;s8;s18;s18;s18;s8;s22;s22;s22;s1;s26;s27;s28;s28;s29;s30;s30;s31s32;s31;s32;s34;s27;s26s29;s39;s40;s40;s40;;s44;s6;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0736368 0.0408678 0.0288353</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 id="a49"
                                 x3="7.921977"
                                 y3="0.666772"
                                 z3="-1.448656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.25486"
                                 y3="-0.411607"
                                 z3="-2.292591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="7.549165"
                                 y3="1.640683"
                                 z3="0.72241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.602833"
                                 y3="1.340159"
                                 z3="1.584298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="8.395141"
                                 y3="1.406674"
                                 z3="-0.365379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.569961"
                                 y3="0.476735"
                                 z3="-2.306847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.906399"
                                 y3="2.221991"
                                 z3="1.575088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.413046"
                                 y3="1.800708"
                                 z3="-0.367071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a57"
                                 x3="-3.387453"
                                 y3="-3.178329"
                                 z3="-2.232656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a58"
                                 x3="-2.139714"
                                 y3="-5.249639"
                                 z3="-3.434725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a52" order="S"/>
                           <bond atomRefs2="a49 a53" order="S"/>
                           <bond atomRefs2="a49 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                        </bondArray>
                        <formula concise="C23H27BI4NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">840.68048</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H27BNO2.2I2/c1-22(2)23(3,4)27-24(26-22,16-15-18-11-7-6-8-12-18)21-17-19-13-9-10-14-20(19)25(21)5;2*1-2/h6-17H,1-5H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,22,40,53,49,51,32,34,47,48,30,31,6,4,27,46,28,29,26,9,8,1,39,2,3;44,45;57,58/E:(1,2,3,4)(7,8)(11,12)(22,23)(26,27);2*(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.4;;/rA:58B4OOC3HC3HCCCHHHCHHHCHHHCHHHC3C3C3C3C3C3C3HC3HHHHNCHHHIIC3C3C3C3HC3HC3HHHII/rB:s1;s1;s1;s4;s4;s6;s3;s2s8;s9;s10;s10;s10;s9;s14;s14;s14;s8;s18;s18;s18;s8;s22;s22;s22;s1;s26;s27;s28;s28;s29;s30;s30;s31s32;s31;s32;s34;s27;s26s29;s39;s40;s40;s40;;s44;s6;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0727001 0.0411899 0.0288911</array>
                  </module>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">567.364 -24.896 503.517 -38.291 65.636 465.327</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">5 8 8 6 1 6 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 6 6 6 1 6 1 1 1 1 7 6 1 1 1 53 53 6 6 6 6 1 6 1 6 1 1 1 53 53</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003076 0.000017743 0.000000377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002362 -0.000003603 0.000009197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004828 -0.000003184 -0.000006487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005991 -0.000009874 0.000003973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006169 -0.000003041 -0.000002062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005549 0.000001195 -0.000008959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000926 -0.000000300 -0.000001728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003850 0.000005306 0.000002042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001869 -0.000001998 -0.000003098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018903 0.000008517 0.000012849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018187 0.000005457 -0.000017032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002464 0.000001850 0.000003317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000879 0.000003568 0.000002380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002514 0.000001214 -0.000001261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000565 0.000001119 0.000000357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003489 -0.000000404 0.000001058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001092 -0.000000951 -0.000001634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011667 0.000006039 -0.000002012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008147 0.000002028 -0.000001485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006961 -0.000000582 0.000001964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004195 0.000002067 0.000000303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005677 -0.000002409 -0.000000220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002167 -0.000000679 -0.000003553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003979 -0.000003409 -0.000000564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004854 -0.000001541 -0.000001505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008556 -0.000003717 -0.000001240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001010951 -0.000173196 -0.000406568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117916 0.000077215 0.000047936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001594 0.000004674 0.000002340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005801 0.000004587 0.000001547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003278 0.000002883 0.000002313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006559 0.000003861 0.000003648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006285 0.000003944 0.000003544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005038 0.000002774 0.000003288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002764 0.000001636 0.000002633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007210 0.000003812 0.000004926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005004 0.000003890 0.000004108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005852 0.000000937 0.000001577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005272 -0.000002965 -0.000006307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006391 0.000000845 0.000010075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002101 -0.000001562 -0.000000316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000156 0.000000829 0.000000295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000115 -0.000000096 -0.000000066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000888052 0.000114959 0.000391047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012096 -0.000012428 -0.000002818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001287 -0.000004528 -0.000002732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000577 -0.000006325 -0.000002889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000834 -0.000003469 -0.000004709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000171 -0.000005811 -0.000005376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002198 -0.000004290 -0.000004532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001659 -0.000007008 -0.000003955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003594 -0.000002472 -0.000003954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002129 -0.000006826 -0.000007835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001119 -0.000006558 -0.000006304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004073 -0.000006211 -0.000005419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001863 -0.000008084 -0.000007134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009842 0.000008280 -0.000005786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005211 -0.000003707 0.000012445</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.001010951</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000112422</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 6.91D-14 1.00D-09 XBig12= 3.61D+02 6.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 6.91D-14 1.00D-09 XBig12= 2.74D+01 7.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 6.91D-14 1.00D-09 XBig12= 2.03D+00 4.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 6.91D-14 1.00D-09 XBig12= 6.24D-02 3.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 4 Test12= 6.91D-14 1.00D-09 XBig12= 5.32D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 5 Test12= 6.91D-14 1.00D-09 XBig12= 2.28D-06 1.54D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 6 Test12= 6.91D-14 1.00D-09 XBig12= 8.21D-09 9.44D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 7 Test12= 6.91D-14 1.00D-09 XBig12= 2.45D-11 4.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 6.91D-14 1.00D-09 XBig12= 7.60D-14 2.49D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 9 Test12= 6.91D-14 1.00D-09 XBig12= 1.19D-15 1.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1163 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 569.31 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 6.91D-14 1.00D-09 XBig12= 3.50D+02 6.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 6.91D-14 1.00D-09 XBig12= 2.66D+01 7.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 6.91D-14 1.00D-09 XBig12= 1.99D+00 5.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 6.91D-14 1.00D-09 XBig12= 6.08D-02 3.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 4 Test12= 6.91D-14 1.00D-09 XBig12= 4.93D-04 2.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 5 Test12= 6.91D-14 1.00D-09 XBig12= 2.08D-06 1.57D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 6 Test12= 6.91D-14 1.00D-09 XBig12= 7.68D-09 9.85D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 7 Test12= 6.91D-14 1.00D-09 XBig12= 2.30D-11 4.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 6.91D-14 1.00D-09 XBig12= 7.33D-14 2.71D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 9 Test12= 6.91D-14 1.00D-09 XBig12= 3.59D-15 3.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1162 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 568.48 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2312.21932724</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT249456.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-07-16T03:04:56.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">B O O C H C H C C C H H H C H H H C H H H C H H H C C C C C C C H C H H H H N C H H H I I C C C C H C H C H H H I I</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.037632 -0.373668 -0.394661 -0.032643 0.016333 -0.114335 0.009813 -0.048169 -0.046317 0.017321 0.032673 0.016721 0.024355 0.014120 0.028321 0.028117 0.027360 0.030079 0.026453 0.010968 0.026187 0.001324 0.041644 0.023264 0.027146 0.140010 -0.206342 -0.040864 0.103003 -0.074227 -0.078441 -0.049546 0.016867 -0.072859 0.013043 0.024126 0.027366 0.005621 -0.300255 0.059891 0.094102 0.058186 0.057431 0.044379 -0.052618 0.054653 -0.084621 -0.076444 -0.035192 0.026576 -0.039352 0.027143 -0.051377 0.034032 0.033667 0.034181 0.001967 -0.048877</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="142">-10.55637 -10.55551 -10.54293 -10.54080 -10.54066 -10.53873 -10.53721 -10.53647 -10.53603 -10.53553 -10.53346 -10.53109 -10.53018 -10.52073 -10.51379 -10.51107 -10.51040 -10.50626 -10.50413 -10.50262 -10.48918 -7.10689 -7.10498 -7.10378 -7.10037 -6.99835 -5.10637 -5.10498 -5.10102 -5.09860 -5.08720 -5.08714 -5.08591 -5.08506 -5.08483 -5.08472 -5.08144 -5.08141 -2.07407 -2.07293 -2.06778 -2.06748 -2.06744 -2.06592 -2.06573 -2.06562 -2.06372 -2.06281 -2.06046 -2.06043 -2.05173 -2.05173 -2.05064 -2.05060 -2.04930 -2.04930 -2.04646 -2.04646 -1.09020 -1.05498 -1.01714 -0.93478 -0.91639 -0.85630 -0.84892 -0.84244 -0.81672 -0.81351 -0.81154 -0.80916 -0.78951 -0.77746 -0.77119 -0.74943 -0.73370 -0.72424 -0.72138 -0.71668 -0.67503 -0.66441 -0.65585 -0.64443 -0.63444 -0.61269 -0.59886 -0.57138 -0.56285 -0.55632 -0.55198 -0.52148 -0.51444 -0.50783 -0.50634 -0.49485 -0.49248 -0.48778 -0.48099 -0.47388 -0.47080 -0.46724 -0.46333 -0.45888 -0.44488 -0.44014 -0.43696 -0.42969 -0.42839 -0.42279 -0.41897 -0.41503 -0.40615 -0.40338 -0.39879 -0.39430 -0.39328 -0.39192 -0.38883 -0.38439 -0.38023 -0.37426 -0.37189 -0.36930 -0.36234 -0.35431 -0.34859 -0.34707 -0.34339 -0.34036 -0.33129 -0.32746 -0.31447 -0.30951 -0.29322 -0.28841 -0.28832 -0.28172 -0.28020 -0.26960 -0.25066 -0.24878 -0.24061 -0.22153</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="470">-0.07307 -0.07049 0.01817 0.03847 0.04309 0.07030 0.11077 0.11677 0.12767 0.13104 0.13844 0.14232 0.14344 0.15487 0.16089 0.16251 0.16709 0.17306 0.17650 0.18428 0.18830 0.19179 0.19589 0.20090 0.20269 0.20451 0.20648 0.21618 0.21964 0.22383 0.22715 0.23241 0.23588 0.23839 0.24382 0.24970 0.25556 0.26269 0.26909 0.27540 0.28282 0.28966 0.29526 0.29872 0.29971 0.30783 0.31444 0.31690 0.32411 0.32657 0.33588 0.33892 0.34023 0.34496 0.34644 0.34908 0.35426 0.35991 0.36357 0.36485 0.36834 0.37296 0.37423 0.38186 0.38913 0.39111 0.40087 0.40726 0.41100 0.41148 0.41852 0.42165 0.42728 0.43140 0.44041 0.44326 0.44455 0.45278 0.45510 0.45678 0.45875 0.46048 0.46387 0.46864 0.47199 0.47632 0.47828 0.48258 0.48642 0.48837 0.48988 0.49780 0.50155 0.50538 0.50722 0.50988 0.51279 0.51709 0.51920 0.52295 0.52931 0.53085 0.53266 0.53937 0.54234 0.54649 0.55104 0.55575 0.56112 0.56392 0.56857 0.57396 0.57577 0.58104 0.58758 0.59612 0.59880 0.60123 0.60466 0.60677 0.61427 0.62110 0.62650 0.63075 0.63735 0.63893 0.64036 0.64315 0.64696 0.65148 0.65485 0.65633 0.67235 0.67576 0.68200 0.68431 0.69587 0.70179 0.70764 0.71122 0.71588 0.71923 0.72068 0.72382 0.72757 0.72940 0.73248 0.73687 0.73799 0.74022 0.74923 0.74942 0.75268 0.75341 0.75812 0.76266 0.76505 0.76621 0.76842 0.77301 0.77505 0.77951 0.78151 0.78484 0.78929 0.78956 0.79400 0.79513 0.79686 0.80157 0.80329 0.80373 0.81257 0.81452 0.81725 0.82792 0.82986 0.83116 0.83923 0.84928 0.85136 0.85321 0.86160 0.87012 0.87148 0.87325 0.87964 0.89010 0.89740 0.89969 0.90125 0.91772 0.92425 0.93436 0.94154 0.94917 0.95804 0.96815 0.97670 0.99035 0.99451 0.99855 1.00922 1.01908 1.03878 1.05005 1.05454 1.07407 1.08303 1.09533 1.10778 1.12081 1.12846 1.13702 1.15236 1.16273 1.17513 1.18296 1.22680 1.23985 1.25902 1.26503 1.26744 1.27580 1.28647 1.30451 1.31049 1.31888 1.32235 1.32495 1.33055 1.33320 1.33758 1.34074 1.34778 1.35811 1.35966 1.36981 1.37736 1.37845 1.39100 1.39670 1.40275 1.40910 1.42402 1.42853 1.44839 1.45552 1.47223 1.49211 1.50702 1.51331 1.53627 1.55258 1.57001 1.58522 1.58988 1.60859 1.61217 1.61985 1.62236 1.63529 1.64357 1.64762 1.66424 1.67920 1.69466 1.70357 1.70979 1.72998 1.73643 1.74198 1.74903 1.75179 1.75751 1.76430 1.76928 1.78073 1.78510 1.79305 1.80341 1.80401 1.80585 1.81335 1.81936 1.82083 1.82442 1.82860 1.83270 1.83676 1.84061 1.84646 1.85263 1.85759 1.86053 1.86477 1.86791 1.87007 1.88009 1.88303 1.88750 1.89547 1.90416 1.91210 1.91689 1.92044 1.92105 1.93004 1.93633 1.94150 1.94813 1.95529 1.95732 1.96967 1.97633 1.98367 1.99211 1.99676 1.99882 2.00346 2.01100 2.01722 2.02406 2.02811 2.03388 2.04031 2.04141 2.04739 2.05408 2.05959 2.07033 2.08224 2.09077 2.10490 2.10737 2.12410 2.12480 2.13147 2.14656 2.14964 2.15707 2.16212 2.17227 2.17961 2.18568 2.19032 2.19550 2.20087 2.21015 2.21445 2.21729 2.22270 2.23590 2.24437 2.25459 2.26951 2.27538 2.28144 2.28656 2.30188 2.30607 2.30943 2.31767 2.33797 2.34878 2.35457 2.35595 2.36243 2.37720 2.38890 2.39783 2.42239 2.43393 2.43966 2.45306 2.46378 2.47458 2.47662 2.48130 2.49364 2.49888 2.52176 2.52466 2.53748 2.55078 2.55609 2.57548 2.58631 2.59298 2.60333 2.61882 2.63454 2.64344 2.64472 2.64917 2.65428 2.68547 2.69508 2.69727 2.70766 2.71684 2.71963 2.75040 2.76434 2.76912 2.77194 2.77347 2.78276 2.79508 2.79936 2.81300 2.82732 2.85006 2.86632 2.87300 2.88475 2.88765 2.90033 2.91269 2.92438 2.95297 2.96291 2.97771 2.98531 2.99321 2.99753 3.01270 3.01531 3.02072 3.03022 3.03678 3.04468 3.06706 3.07832 3.08470 3.10537 3.12097 3.16558 3.16882 3.18439 3.20335 3.23560 3.24126 3.27690 3.32052 3.34413 3.35571 3.36565 3.42505 3.45491 3.62969 3.65188 3.66051 3.70508 18.56565 18.61323 18.63171 18.68537 18.69974 18.70781 18.74346 18.75353 18.80577 18.90040 19.01810 19.18932 55.76371 55.85872 55.90530 55.94312</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">B O O C H C H C C C H H H C H H H C H H H C H H H C C C C C C C H C H H H H N C H H H I I C C C C H C H C H H H I I</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.039522 -0.374165 -0.395111 -0.031173 0.016397 -0.114928 0.010046 -0.046726 -0.047120 0.017784 0.032036 0.017007 0.024347 0.013510 0.028256 0.028106 0.027486 0.028591 0.026472 0.011551 0.026034 0.001300 0.041449 0.023164 0.026845 0.136591 -0.189868 -0.064844 0.104929 -0.071426 -0.076269 -0.048175 0.018407 -0.071822 0.013484 0.024640 0.028148 0.003526 -0.300452 0.059980 0.094362 0.058004 0.057138 0.049716 -0.049879 0.054990 -0.084665 -0.076551 -0.035181 0.026615 -0.039368 0.027097 -0.051443 0.034025 0.033643 0.034162 0.001642 -0.052789</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 6 8 9 10 14 18 22 26 27 28 29 30 31 32 34 39 40 44 45 46 47 48 49 51 53 57 58</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">B O O C C C C C C C C C C C C C C C C N C I I C C C C C C I I</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.039522 -0.374165 -0.395111 -0.014776 -0.104882 -0.046726 -0.047120 0.091173 0.097359 0.092648 0.092757 0.136591 -0.186341 -0.064844 0.104929 -0.053019 -0.062785 -0.023536 -0.043674 -0.300452 0.269484 0.049716 -0.049879 0.054990 -0.058050 -0.049454 -0.001156 -0.005725 -0.017281 0.001642 -0.052789</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">558.434 -23.749 508.874 -39.255 69.188 467.769</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.3102 1.8876 -2.4172</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0160</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-308.7293 -290.3751 -274.8302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0816 -8.4639 -1.7457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.4178 0.9365 16.4813 3.0816 -8.4639 -1.7457</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-116.3117 593.2978 440.9623 4.9210 248.9450 131.4995 27.3533 228.0945 127.4130 33.5510</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22079.4182 -12574.9658 -4470.8374 -1195.3906 -1153.5169 -1842.8060 -2000.8877 -1195.0788 -2046.8980 -6017.7174 -4364.3346 -2787.4114 -586.6720 -421.0721 -588.5965</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2312.2193272</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.921E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.566E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.9496813,0.6962359,12.2534454,2.2910784,-6.2927096,-1.2978518</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H27B1I4N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9144412 -0.487994 -1.8161592</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">0.|0.|0.|0.|0.|0.</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="B"
                        id="a1"
                        x3="1.94598281"
                        y3="-0.74665548"
                        z3="0.43375734">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000001 -0.000000249 -0.000000192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000463 0.000000956 0.000000796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002245 -0.000000436 0.000000408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000842 -0.000001817 -0.000001567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002078 -0.000001819 -0.000001716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000305 -0.000003031 -0.000002461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001506 -0.000002837 -0.000001930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003511 0.000000187 0.000000807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002193 0.000001285 0.000000712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001349 0.000002884 0.000002325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001029 0.000004495 0.000002384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003110 0.000003304 0.000003104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000404 0.000003282 0.000002772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002480 0.000000917 0.000001189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001563 0.000001746 0.000001573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004010 0.000001292 0.000001663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002500 -0.000000207 0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005038 0.000001286 0.000001079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005912 0.000001248 0.000001952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004765 0.000001947 0.000002812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005858 0.000000100 0.000001067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004032 -0.000001524 -0.000000419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002836 -0.000001993 -0.000001083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005073 -0.000001390 -0.000000188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004606 -0.000002211 -0.000000892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001344 0.000000500 0.000000544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003579 0.000003115 0.000001754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003714 0.000002750 0.000001627</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KWY-DESKTOP</scalar>
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                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
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               </parameter>
               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RM062X/def2SVP</scalar>
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               <parameter dictRef="g:keyword">
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               </parameter>
            </parameterList>
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                      id="mol.l202.orient"
                      spinMultiplicity="1">
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                        y3="-0.166348"
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                  </atom>
                  <atom elementType="H"
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                        x3="4.126136"
                        y3="-0.672413"
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                  </atom>
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                        id="a8"
                        x3="1.651255"
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                  </atom>
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                        id="a9"
                        x3="1.022613"
                        y3="-2.81963"
                        z3="0.997254">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.490713"
                        y3="-2.58312"
                        z3="0.915804">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.716423"
                        y3="-1.781409"
                        z3="0.197728">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.037551"
                        y3="-3.490192"
                        z3="0.61302">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.857823"
                        y3="-2.26954"
                        z3="1.905383">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="1.303368"
                        y3="-4.025948"
                        z3="1.884817">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="0.79664"
                        y3="-3.897926"
                        z3="2.853823">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="0.932913"
                        y3="-4.957009"
                        z3="1.427422">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="2.379211"
                        y3="-4.128978"
                        z3="2.079225">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="0.789581"
                        y3="-3.639693"
                        z3="-1.455905">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H"
                        id="a19"
                        x3="0.579165"
                        y3="-4.672691"
                        z3="-1.13528">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H"
                        id="a20"
                        x3="-0.163826"
                        y3="-3.117053"
                        z3="-1.613069">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H"
                        id="a21"
                        x3="1.312792"
                        y3="-3.684639"
                        z3="-2.424011">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.04593"
                        y3="-3.542323"
                        z3="-0.394678">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="3.661442"
                        y3="-3.076928"
                        z3="0.388575">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="3.001946"
                        y3="-4.627528"
                        z3="-0.213898">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="3.539586"
                        y3="-3.375117"
                        z3="-1.364196">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="0.920371"
                        y3="0.541175"
                        z3="0.486635">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="0.181685"
                        y3="0.997256"
                        z3="1.5663">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.434257"
                        y3="2.244643"
                        z3="1.198442">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.035851"
                        y3="2.491968"
                        z3="-0.149821">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.266974"
                        y3="3.18599"
                        z3="1.840264">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.467507"
                        y3="3.622383"
                        z3="-0.858568">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.690717"
                        y3="4.306324"
                        z3="1.139087">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.582614"
                        y3="3.026558"
                        z3="2.874007">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.299178"
                        y3="4.520078"
                        z3="-0.200299">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.157641"
                        y3="3.794092"
                        z3="-1.890959">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.339945"
                        y3="5.035485"
                        z3="1.627721">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.651393"
                        y3="5.409675"
                        z3="-0.726086">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="0.112114"
                        y3="0.486542"
                        z3="2.524641">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a39"
                        x3="0.770766"
                        y3="1.455872"
                        z3="-0.541705">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a40"
                        x3="1.37978"
                        y3="1.359582"
                        z3="-1.850253">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="1.751628"
                        y3="0.337792"
                        z3="-1.98472">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="0.631844"
                        y3="1.56895"
                        z3="-2.629425">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="2.210392"
                        y3="2.075236"
                        z3="-1.957227">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a44"
                        x3="-2.937322"
                        y3="0.595585"
                        z3="0.240223">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a45"
                        x3="-5.215433"
                        y3="-0.501203"
                        z3="-0.716807">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a46"
                        x3="5.756624"
                        y3="0.389365"
                        z3="-0.354249">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a47"
                        x3="6.619811"
                        y3="0.167555"
                        z3="-1.440537">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a48"
                        x3="6.249891"
                        y3="1.14112"
                        z3="0.727898">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a49"
                        x3="7.921977"
                        y3="0.666772"
                        z3="-1.448656">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="6.25486"
                        y3="-0.411607"
                        z3="-2.292591">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a51"
                        x3="7.549165"
                        y3="1.640683"
                        z3="0.72241">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="5.602833"
                        y3="1.340159"
                        z3="1.584298">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a53"
                        x3="8.395141"
                        y3="1.406674"
                        z3="-0.365379">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="8.569961"
                        y3="0.476735"
                        z3="-2.306847">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="7.906399"
                        y3="2.221991"
                        z3="1.575088">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="9.413046"
                        y3="1.800708"
                        z3="-0.367071">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a57"
                        x3="-3.387453"
                        y3="-3.178329"
                        z3="-2.232656">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a58"
                        x3="-2.139714"
                        y3="-5.249639"
                        z3="-3.434725">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C23H27BI4NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">840.68048</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H27BNO2.2I2/c1-22(2)23(3,4)27-24(26-22,16-15-18-11-7-6-8-12-18)21-17-19-13-9-10-14-20(19)25(21)5;2*1-2/h6-17H,1-5H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,22,40,53,49,51,32,34,47,48,30,31,6,4,27,46,28,29,26,9,8,1,39,2,3;44,45;57,58/E:(1,2,3,4)(7,8)(11,12)(22,23)(26,27);2*(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.4;;/rA:58B4OOC3HC3HCCCHHHCHHHCHHHCHHHC3C3C3C3C3C3C3HC3HHHHNCHHHIIC3C3C3C3HC3HC3HHHII/rB:s1;s1;s1;s4;s4;s6;s3;s2s8;s9;s10;s10;s10;s9;s14;s14;s14;s8;s18;s18;s18;s8;s22;s22;s22;s1;s26;s27;s28;s28;s29;s30;s30;s31s32;s31;s32;s34;s27;s26s29;s39;s40;s40;s40;;s44;s6;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</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>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 1 1 2 3 4 4 6 6 8 8 8 9 9 10 10 10 11 14 14 14 18 18 18 20 20 22 22 22 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 34 39 40 40 40 44 46 46 47 47 48 48 49 49 51 51 53 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 3 4 26 9 8 5 6 7 46 9 18 22 10 14 11 12 13 44 15 16 17 19 20 21 57 58 23 24 25 27 39 28 38 44 29 30 44 31 39 32 33 34 35 34 36 37 40 41 42 43 45 47 48 49 50 51 52 53 54 53 55 56 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4794 1.4849 1.6329 1.6472 1.4083 1.41 1.102 1.3441 1.0984 1.4783 1.5667 1.5238 1.5333 1.5339 1.5237 1.0997 1.1016 1.1011 3.2534 1.101 1.1015 1.0981 1.1019 1.0986 1.1014 3.2832 3.4308 1.0995 1.101 1.1007 1.3854 1.3844 1.439 1.0882 3.4129 1.4275 1.4112 3.1469 1.4023 1.3703 1.3879 1.0926 1.3896 1.0915 1.4117 1.0918 1.0917 1.4465 1.0956 1.1002 1.1016 2.7034 1.4051 1.4069 1.3946 1.093 1.392 1.0917 1.3946 1.092 1.3978 1.0921 1.0915 2.7004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 2 3 3 4 1 1 1 1 5 4 4 7 3 3 3 9 9 18 2 2 2 8 8 10 9 9 9 11 11 12 10 9 9 9 15 15 16 8 8 8 19 19 20 18 18 8 8 8 23 23 24 1 1 27 26 26 26 28 38 27 27 29 29 30 28 28 31 28 28 32 29 29 34 30 30 34 31 31 32 26 26 29 39 39 39 41 41 42 11 11 11 6 6 47 46 46 49 46 46 51 47 47 53 48 48 53 49 49 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 3 4 4 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 14 14 14 14 14 14 18 18 18 18 18 18 20 20 22 22 22 22 22 22 26 26 26 27 27 27 27 27 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 39 39 39 40 40 40 40 40 40 44 44 44 46 46 46 47 47 47 48 48 48 49 49 49 51 51 51 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">3 4 26 4 26 26 9 8 5 6 6 7 46 46 9 18 22 18 22 22 8 10 14 10 14 14 11 12 13 12 13 13 44 15 16 17 16 17 17 19 20 21 20 21 21 57 58 23 24 25 24 25 25 27 39 39 28 38 44 38 44 29 30 30 44 44 31 39 39 32 33 33 34 35 35 34 36 36 32 37 37 29 40 40 41 42 43 42 43 43 27 28 45 47 48 48 49 50 50 51 52 52 53 54 54 53 55 55 51 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">104.7422 110.7235 110.4971 112.9441 111.7613 106.2581 108.113 108.2891 117.518 124.8357 117.6159 117.407 128.0144 114.5739 102.3956 109.4036 109.6755 114.3473 111.3379 109.4243 102.5047 109.8962 109.2847 110.8481 114.4998 109.5597 110.462 112.1724 108.9738 108.5986 108.1075 108.4229 131.6238 109.6218 111.4281 110.9725 107.997 107.8192 108.887 111.3522 110.9598 109.8667 108.7782 107.9526 107.8153 150.4865 106.264 110.6402 112.1273 108.7664 108.8193 108.185 108.195 127.908 124.0573 107.683 108.3232 124.4665 98.3796 127.2015 103.2104 105.7938 135.6061 118.5993 91.4434 91.0709 122.081 107.662 130.2529 119.2638 120.229 120.5034 117.7476 121.1632 121.0888 121.1215 119.6404 119.238 121.1738 119.43 119.3952 110.5338 125.6247 123.8393 108.4207 109.9855 111.226 108.7411 109.7579 108.6748 57.8053 81.0172 105.9148 119.3015 123.0789 117.6196 121.4394 118.7644 119.7961 121.0616 119.5382 119.3997 120.1457 119.7578 120.0965 120.5241 119.5564 119.9193 119.2089 120.4468 120.3442</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A112 A113 A114 A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">27 28 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">163.7201</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.932</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.9648</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.7494</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="169">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="169">3 4 26 2 4 26 2 2 3 3 26 26 2 2 3 3 4 4 1 1 1 1 1 1 1 1 5 5 4 4 7 7 3 3 3 18 18 18 22 22 22 3 3 3 9 9 9 22 22 22 3 3 3 9 9 9 18 18 18 2 2 2 8 8 8 14 14 14 2 2 2 8 8 8 10 10 10 9 12 13 10 10 10 8 8 19 19 21 21 1 1 1 39 39 39 1 1 27 27 26 26 38 38 26 38 27 27 30 30 44 44 27 27 29 29 44 44 29 30 28 28 39 39 28 28 31 31 28 28 33 33 29 29 35 35 30 30 36 36 26 26 26 29 29 29 6 6 48 48 6 6 47 47 46 46 50 50 46 46 52 52 47 47 54 54 48 48 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="169">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 39 39 39 39 39 39 46 46 46 46 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="169">2 2 2 3 3 3 4 4 4 4 4 4 26 26 26 26 26 26 9 9 9 8 8 8 6 6 6 6 46 46 46 46 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 44 44 44 20 20 20 20 20 20 27 27 27 27 27 27 39 39 39 39 28 28 28 28 44 44 29 29 29 29 29 29 30 30 30 30 30 30 44 44 31 31 31 31 39 39 39 39 32 32 32 32 34 34 34 34 34 34 34 34 40 40 40 40 40 40 47 47 47 47 48 48 48 48 49 49 49 49 51 51 51 51 53 53 53 53 53 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="169">9 9 9 8 8 8 5 6 5 6 5 6 27 39 27 39 27 39 8 10 14 9 18 22 7 46 7 46 47 48 47 48 2 10 14 2 10 14 2 10 14 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 44 44 44 27 28 45 57 58 57 58 57 58 28 38 44 28 38 44 29 40 29 40 29 30 29 30 11 11 31 39 31 39 31 39 32 33 32 33 32 33 11 11 34 35 34 35 26 40 26 40 34 36 34 36 32 37 32 37 31 37 31 37 41 42 43 41 42 43 49 50 49 50 51 52 51 52 53 54 53 54 53 55 53 55 51 56 51 56 49 56 49 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="169">-13.9928 -136.0348 106.5138 -11.5084 109.0708 -131.1716 -55.4897 126.5682 -172.5937 9.4642 64.5309 -113.4112 20.2435 -167.4227 136.4586 -51.2076 -99.924 72.4098 31.1239 -86.7772 152.9685 29.4787 151.1427 -88.8312 -2.3791 178.4581 179.6806 0.5178 175.3328 -4.724 -3.85 176.0932 -37.5394 79.6844 -155.7575 -155.7561 -38.5323 86.0258 79.5871 -163.1891 -38.631 -172.861 -51.5374 67.5914 -58.7071 62.6165 -178.2548 66.959 -171.7174 -52.5886 64.1828 -174.1301 -54.5156 -48.4255 73.2616 -167.124 -175.8037 -54.1166 65.4978 65.7277 -172.9629 -52.8976 -46.8679 74.4415 -165.4932 -174.1848 -52.8753 67.1899 67.7485 -172.7603 -51.2369 -177.9497 -58.4585 63.0649 -52.7119 66.7793 -171.6973 -142.1835 94.4105 -23.0316 89.8568 99.6413 -84.1081 -145.5443 -169.086 -22.7204 -46.262 94.1016 70.56 172.6866 -6.2993 -118.7127 -0.652 -179.6379 67.9486 -173.2287 6.249 0.4287 179.9064 0.6281 -179.0274 179.5783 -0.0771 50.0985 -78.3753 178.9642 -0.3655 -1.3104 179.36 90.6972 -88.6324 -179.2779 0.0223 1.0997 -179.6001 -91.1289 88.1713 85.7986 -155.556 0.5741 -179.6816 179.7371 -0.5186 -0.0278 -179.5167 -179.2835 1.2276 -0.212 179.634 -179.5102 0.3358 0.3576 179.9863 -179.3868 0.2419 -0.546 179.8252 179.6074 -0.0215 14.7577 133.5393 -106.0122 -165.8311 -47.0495 73.399 -179.7555 0.1248 0.2983 -179.8214 179.7632 -0.5033 -0.2927 179.4408 -0.1219 179.9147 179.999 0.0356 0.1122 179.9434 -179.6216 0.2096 -0.0687 -179.9282 179.8946 0.0351 0.0734 179.933 -179.7572 0.1024</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="169">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="168">-0.00215 0.00078 0.00135 0.00153 0.00185 0.00205 0.00266 0.00317 0.00381 0.00458 0.00494 0.00660 0.00690 0.00725 0.00840 0.01058 0.01077 0.01150 0.01259 0.01356 0.01550 0.01591 0.01726 0.01741 0.01831 0.01871 0.01894 0.01948 0.01970 0.02013 0.02318 0.02348 0.02420 0.02462 0.02492 0.02543 0.02612 0.02734 0.02773 0.02961 0.03074 0.03120 0.03147 0.03253 0.03334 0.03497 0.03666 0.03933 0.04076 0.04231 0.04312 0.04353 0.04500 0.04644 0.04831 0.05128 0.05643 0.05851 0.05924 0.06035 0.06370 0.06758 0.06850 0.07428 0.07877 0.08446 0.08792 0.09209 0.09568 0.10054 0.10261 0.10397 0.10409 0.10426 0.10516 0.10854 0.10973 0.11070 0.11378 0.11559 0.11599 0.11711 0.11769 0.11841 0.11875 0.11894 0.12205 0.12268 0.13027 0.13366 0.13720 0.13844 0.14187 0.14259 0.14343 0.15545 0.17221 0.17301 0.17624 0.18107 0.18654 0.18864 0.18893 0.19081 0.19303 0.19788 0.19896 0.20068 0.20672 0.21860 0.22127 0.23285 0.23473 0.25453 0.26471 0.27240 0.27937 0.28808 0.29493 0.29586 0.29917 0.30541 0.32747 0.33242 0.33674 0.33750 0.33982 0.34053 0.34157 0.34218 0.34246 0.34292 0.34311 0.34395 0.34431 0.34780 0.34800 0.35034 0.35142 0.35163 0.35278 0.35992 0.36186 0.36195 0.36393 0.36423 0.36486 0.36633 0.36634 0.36688 0.37142 0.37528 0.38100 0.38426 0.39210 0.41127 0.42764 0.43143 0.43791 0.44611 0.48525 0.48718 0.48959 0.50588 0.52678 0.52733 0.61692 0.85591</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R19      A113      A112       R35       R26</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.37949   0.37713   0.36101  -0.34736   0.30339</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A93       R27       D95      D111      D117</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 92.40 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00060603 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000012 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="348">2.79571 2.80600 3.08578 3.11271 2.66122 2.66457 2.08251 2.53990 2.07566 2.79361 2.96062 2.87952 2.89746 2.89857 2.87946 2.07812 2.08169 2.08073 6.14752 2.08053 2.08155 2.07513 2.08227 2.07598 2.08127 6.20575 6.48267 2.07778 2.08066 2.08009 2.61806 2.61610 2.71931 2.05632 6.44860 2.69753 2.66676 5.94688 2.64999 2.58949 2.62281 2.06463 2.62587 2.06260 2.66776 2.06312 2.06309 2.73356 2.07044 2.07900 2.08172 5.10882 2.65526 2.65874 2.63542 2.06544 2.63053 2.06294 2.63536 2.06360 2.64138 2.06369 2.06266 5.10297 1.82811 1.93249 1.92859 1.97130 1.95058 1.85447 1.88693 1.89001 2.05103 2.17885 2.05277 2.04915 2.23425 1.99969 1.78715 1.90945 1.91417 1.99573 1.94322 1.90984 1.78905 1.91803 1.90738 1.93467 1.99839 1.91218 1.92791 1.95779 1.90195 1.89541 1.88683 1.89234 2.29702 1.91326 1.94478 1.93683 1.88490 1.88180 1.90044 1.94346 1.93661 1.91754 1.89853 1.88413 1.88173 2.62664 1.85499 1.93101 1.95701 1.89833 1.89926 1.88818 1.88836 2.23245 2.16516 1.87942 1.89059 2.17235 1.71724 2.22008 1.80102 1.84645 2.36677 2.06996 1.59635 1.58958 2.13071 1.87906 2.27334 2.08154 2.09840 2.10318 2.05508 2.11470 2.11340 2.11397 2.08812 2.08110 2.11488 2.08445 2.08384 1.92918 2.19259 2.16138 1.89230 1.91961 1.94125 1.89790 1.91564 1.89673 1.00906 1.41418 1.84908 2.08221 2.14813 2.05285 2.11952 2.07283 2.09083 2.11293 2.08634 2.08391 2.09694 2.09017 2.09608 2.10354 2.08665 2.09299 2.08059 2.10219 2.10040 2.85814 3.26326 3.03612 3.20706 -0.24421 -2.37431 1.85903 -0.20083 1.90370 -2.28941 -0.96844 2.20918 -3.01233 0.16529 1.12633 -1.97924 0.35349 -2.92210 2.38186 -0.89373 -1.74381 1.26379 0.54318 -1.51459 2.66976 0.51445 2.63788 -1.55045 -0.04161 3.11451 3.13604 0.00898 3.06028 -0.08235 -0.06713 3.07342 -0.65513 1.39079 -2.71844 -2.71840 -0.67247 1.50148 1.38908 -2.84818 -0.67422 -3.01701 -0.89952 1.17967 -1.02465 1.09284 -3.11116 1.16866 -2.99704 -0.91785 1.12016 -3.03918 -0.95150 -0.84522 1.27862 -2.91688 -3.06840 -0.94456 1.14312 1.14711 -3.01882 -0.92328 -0.81806 1.29920 -2.88845 -3.04016 -0.92290 1.17264 1.18243 -3.01523 -0.89425 -3.10580 -1.02028 1.10070 -0.91998 1.16554 -2.99667 -2.48140 1.64793 -0.40182 1.56847 1.73941 -1.46765 -2.53917 -2.95061 -0.39549 -0.80693 1.64344 1.23200 3.01372 -0.11004 -2.07174 -0.01144 -3.13520 1.18628 -3.02323 0.10922 0.00751 3.13996 0.01103 -3.12456 3.13416 -0.00143 0.87407 -1.36818 3.12345 -0.00644 -0.02292 3.13038 1.58322 -1.54667 -3.12893 0.00042 0.01924 -3.13460 -1.59091 1.53843 1.49710 -2.71531 0.01004 -3.13602 3.13702 -0.00904 -0.00046 -3.13311 -3.12906 0.02147 -0.00371 3.13519 -3.13302 0.00588 0.00625 3.14135 -3.13088 0.00423 -0.00954 3.13854 3.13473 -0.00038 0.25746 2.33060 -1.85037 -2.89443 -0.82129 1.28092 -3.13737 0.00214 0.00520 -3.13847 3.13751 -0.00874 -0.00510 3.13183 -0.00213 3.14011 3.14157 0.00062 0.00196 3.14060 -3.13498 0.00366 -0.00119 -3.14033 3.13975 0.00061 0.00127 3.14042 -3.13736 0.00179</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000006 0.000001 0.004170 0.000606</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">1.324804e-09</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0727001 0.0411899 0.0288911</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2312.21932724</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 6.91D-14 1.00D-09 XBig12= 3.49D+02 6.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 6.91D-14 1.00D-09 XBig12= 2.66D+01 7.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 6.91D-14 1.00D-09 XBig12= 1.99D+00 5.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 6.91D-14 1.00D-09 XBig12= 6.07D-02 3.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 4 Test12= 6.91D-14 1.00D-09 XBig12= 4.91D-04 2.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 5 Test12= 6.91D-14 1.00D-09 XBig12= 2.07D-06 1.56D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 6 Test12= 6.91D-14 1.00D-09 XBig12= 7.65D-09 9.82D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 7 Test12= 6.91D-14 1.00D-09 XBig12= 2.29D-11 4.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 6.91D-14 1.00D-09 XBig12= 7.29D-14 2.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 9 Test12= 6.91D-14 1.00D-09 XBig12= 4.08D-15 3.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1162 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 568.50 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT54317.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-07-16T03:22:29.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="142">-10.55637 -10.55551 -10.54293 -10.54080 -10.54066 -10.53873 -10.53721 -10.53647 -10.53603 -10.53553 -10.53346 -10.53109 -10.53018 -10.52073 -10.51379 -10.51107 -10.51040 -10.50626 -10.50413 -10.50262 -10.48918 -7.10689 -7.10498 -7.10378 -7.10037 -6.99835 -5.10637 -5.10498 -5.10102 -5.09860 -5.08720 -5.08714 -5.08591 -5.08506 -5.08483 -5.08472 -5.08144 -5.08141 -2.07407 -2.07293 -2.06778 -2.06748 -2.06744 -2.06592 -2.06573 -2.06562 -2.06372 -2.06281 -2.06046 -2.06043 -2.05173 -2.05173 -2.05064 -2.05060 -2.04930 -2.04930 -2.04646 -2.04646 -1.09020 -1.05498 -1.01714 -0.93478 -0.91639 -0.85630 -0.84892 -0.84244 -0.81672 -0.81351 -0.81154 -0.80916 -0.78951 -0.77746 -0.77119 -0.74943 -0.73370 -0.72424 -0.72138 -0.71668 -0.67503 -0.66441 -0.65585 -0.64443 -0.63444 -0.61269 -0.59886 -0.57138 -0.56285 -0.55632 -0.55198 -0.52148 -0.51444 -0.50783 -0.50634 -0.49485 -0.49248 -0.48778 -0.48099 -0.47388 -0.47080 -0.46724 -0.46333 -0.45888 -0.44488 -0.44014 -0.43696 -0.42969 -0.42839 -0.42279 -0.41897 -0.41503 -0.40615 -0.40338 -0.39879 -0.39430 -0.39328 -0.39192 -0.38883 -0.38439 -0.38023 -0.37426 -0.37189 -0.36930 -0.36234 -0.35431 -0.34859 -0.34707 -0.34339 -0.34036 -0.33129 -0.32746 -0.31447 -0.30951 -0.29322 -0.28841 -0.28832 -0.28172 -0.28020 -0.26960 -0.25066 -0.24878 -0.24061 -0.22153</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="470">-0.07307 -0.07049 0.01817 0.03847 0.04309 0.07030 0.11077 0.11677 0.12767 0.13104 0.13844 0.14232 0.14344 0.15487 0.16089 0.16251 0.16709 0.17306 0.17650 0.18428 0.18830 0.19179 0.19589 0.20090 0.20269 0.20451 0.20648 0.21618 0.21964 0.22383 0.22715 0.23241 0.23588 0.23839 0.24382 0.24970 0.25556 0.26269 0.26909 0.27540 0.28282 0.28966 0.29526 0.29872 0.29971 0.30783 0.31444 0.31690 0.32411 0.32657 0.33588 0.33892 0.34023 0.34496 0.34644 0.34908 0.35426 0.35991 0.36357 0.36485 0.36834 0.37296 0.37423 0.38186 0.38913 0.39111 0.40087 0.40726 0.41100 0.41148 0.41852 0.42165 0.42728 0.43140 0.44041 0.44326 0.44455 0.45278 0.45510 0.45678 0.45875 0.46048 0.46387 0.46864 0.47199 0.47632 0.47828 0.48258 0.48642 0.48837 0.48988 0.49780 0.50155 0.50538 0.50722 0.50988 0.51279 0.51709 0.51920 0.52295 0.52931 0.53085 0.53266 0.53937 0.54234 0.54649 0.55104 0.55575 0.56112 0.56392 0.56857 0.57396 0.57577 0.58104 0.58758 0.59612 0.59880 0.60123 0.60466 0.60677 0.61427 0.62110 0.62650 0.63075 0.63735 0.63893 0.64036 0.64315 0.64696 0.65148 0.65485 0.65633 0.67235 0.67576 0.68200 0.68431 0.69587 0.70179 0.70764 0.71122 0.71588 0.71923 0.72068 0.72382 0.72757 0.72940 0.73248 0.73687 0.73799 0.74022 0.74923 0.74942 0.75268 0.75341 0.75812 0.76266 0.76505 0.76621 0.76842 0.77301 0.77505 0.77951 0.78151 0.78484 0.78929 0.78956 0.79400 0.79513 0.79686 0.80157 0.80329 0.80373 0.81257 0.81452 0.81725 0.82792 0.82986 0.83116 0.83923 0.84928 0.85136 0.85321 0.86160 0.87012 0.87148 0.87325 0.87964 0.89010 0.89740 0.89969 0.90125 0.91772 0.92425 0.93436 0.94154 0.94917 0.95804 0.96815 0.97670 0.99035 0.99451 0.99855 1.00922 1.01908 1.03878 1.05005 1.05454 1.07407 1.08303 1.09533 1.10778 1.12081 1.12846 1.13702 1.15236 1.16273 1.17513 1.18296 1.22680 1.23985 1.25902 1.26503 1.26744 1.27580 1.28647 1.30451 1.31049 1.31888 1.32235 1.32495 1.33055 1.33320 1.33758 1.34074 1.34778 1.35811 1.35966 1.36981 1.37736 1.37845 1.39100 1.39671 1.40275 1.40910 1.42402 1.42853 1.44839 1.45552 1.47223 1.49211 1.50702 1.51331 1.53627 1.55258 1.57001 1.58522 1.58988 1.60859 1.61217 1.61985 1.62236 1.63529 1.64357 1.64762 1.66424 1.67920 1.69466 1.70357 1.70979 1.72998 1.73643 1.74198 1.74903 1.75179 1.75751 1.76430 1.76928 1.78073 1.78510 1.79305 1.80341 1.80401 1.80585 1.81335 1.81936 1.82083 1.82442 1.82860 1.83270 1.83676 1.84061 1.84646 1.85263 1.85759 1.86053 1.86477 1.86791 1.87007 1.88009 1.88303 1.88750 1.89547 1.90416 1.91210 1.91689 1.92044 1.92105 1.93004 1.93633 1.94150 1.94813 1.95529 1.95732 1.96967 1.97633 1.98367 1.99211 1.99676 1.99882 2.00346 2.01100 2.01722 2.02406 2.02811 2.03388 2.04031 2.04141 2.04739 2.05408 2.05959 2.07033 2.08224 2.09077 2.10490 2.10737 2.12410 2.12480 2.13147 2.14656 2.14964 2.15707 2.16212 2.17227 2.17961 2.18568 2.19032 2.19550 2.20087 2.21015 2.21445 2.21729 2.22270 2.23590 2.24437 2.25459 2.26951 2.27538 2.28144 2.28656 2.30188 2.30607 2.30943 2.31767 2.33797 2.34878 2.35457 2.35595 2.36243 2.37720 2.38890 2.39783 2.42239 2.43393 2.43966 2.45306 2.46378 2.47458 2.47662 2.48130 2.49364 2.49888 2.52176 2.52466 2.53748 2.55078 2.55609 2.57548 2.58631 2.59298 2.60333 2.61882 2.63454 2.64344 2.64472 2.64917 2.65428 2.68547 2.69508 2.69727 2.70766 2.71684 2.71963 2.75040 2.76434 2.76912 2.77194 2.77347 2.78276 2.79508 2.79936 2.81300 2.82732 2.85006 2.86632 2.87300 2.88475 2.88765 2.90033 2.91269 2.92438 2.95297 2.96291 2.97771 2.98531 2.99321 2.99753 3.01270 3.01531 3.02072 3.03022 3.03678 3.04468 3.06706 3.07832 3.08470 3.10537 3.12097 3.16558 3.16882 3.18439 3.20335 3.23560 3.24126 3.27690 3.32052 3.34413 3.35571 3.36565 3.42505 3.45491 3.62969 3.65188 3.66051 3.70508 18.56565 18.61323 18.63171 18.68537 18.69974 18.70781 18.74346 18.75353 18.80577 18.90040 19.01810 19.18932 55.76371 55.85872 55.90530 55.94312</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">B O O C H C H C C C H H H C H H H C H H H C H H H C C C C C C C H C H H H H N C H H H I I C C C C H C H C H H H I I</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.039522 -0.374165 -0.395111 -0.031173 0.016397 -0.114928 0.010046 -0.046726 -0.047120 0.017784 0.032036 0.017007 0.024347 0.013510 0.028256 0.028106 0.027486 0.028591 0.026472 0.011551 0.026034 0.001300 0.041449 0.023164 0.026845 0.136591 -0.189868 -0.064844 0.104929 -0.071426 -0.076269 -0.048175 0.018407 -0.071822 0.013484 0.024640 0.028147 0.003526 -0.300452 0.059980 0.094362 0.058004 0.057138 0.049716 -0.049879 0.054990 -0.084665 -0.076551 -0.035181 0.026615 -0.039368 0.027097 -0.051443 0.034025 0.033643 0.034162 0.001642 -0.052789</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 6 8 9 10 14 18 22 26 27 28 29 30 31 32 34 39 40 44 45 46 47 48 49 51 53 57 58</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">B O O C C C C C C C C C C C C C C C C N C I I C C C C C C I I</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.039522 -0.374165 -0.395111 -0.014776 -0.104882 -0.046726 -0.047120 0.091173 0.097359 0.092648 0.092757 0.136591 -0.186341 -0.064844 0.104929 -0.053019 -0.062785 -0.023536 -0.043674 -0.300452 0.269484 0.049716 -0.049879 0.054990 -0.058050 -0.049454 -0.001156 -0.005725 -0.017281 0.001642 -0.052789</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">652.220 -17.308 582.147 -44.317 96.708 471.135</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">558.434 -23.749 508.874 -39.255 69.188 467.769</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-21.1553 -8.8823 -2.5218 0.0005 0.0006 0.0007 5.3875 12.3063 17.5581</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="168">-20.8967 10.7616 17.2835 19.0552 19.7609 32.3237 34.9651 37.5321 38.1696 41.8602 47.1072 50.5773 56.5308 61.6412 68.0560 77.8525 94.5482 121.9937 137.9147 146.6359 164.3054 172.6010 193.0225 198.0899 208.7903 215.8400 219.0096 230.2160 238.9393 259.1969 273.6234 282.6260 291.7083 311.9222 322.4782 327.6282 343.3109 356.6364 372.9048 376.1887 400.1204 411.5554 421.5546 452.7976 470.7079 494.0699 517.8921 536.3114 541.9115 550.1190 572.6086 589.3903 594.2112 603.7222 627.5848 653.9015 683.4723 707.8404 719.9359 725.6359 757.7427 764.4914 782.2539 789.9752 806.3769 815.4308 835.5985 858.8224 877.6493 884.2112 887.6549 895.5610 908.0970 922.8009 924.4457 930.1473 960.4214 974.6891 975.4698 983.1794 992.5872 1005.6456 1008.3866 1015.2984 1021.5057 1021.9003 1029.3702 1037.2038 1042.9006 1058.5899 1068.9407 1095.4828 1107.9685 1114.5652 1138.2040 1142.5675 1143.5034 1147.4277 1173.2302 1174.2528 1176.2500 1193.9098 1205.5768 1210.1844 1248.1468 1252.1895 1258.5482 1263.8726 1298.4401 1301.8705 1324.2652 1329.6104 1359.1988 1364.9762 1372.0483 1378.0683 1378.7356 1383.1960 1400.2866 1433.0492 1433.4013 1436.4172 1441.0748 1442.5277 1445.0924 1454.1148 1458.6548 1461.5028 1464.1078 1473.6224 1476.2223 1483.6904 1510.8060 1533.1029 1536.6858 1549.3116 1645.6399 1660.8302 1687.4553 1689.6181 1710.4823 3047.2269 3049.2270 3051.2938 3052.3729 3055.4888 3102.7732 3130.6194 3132.0922 3132.2949 3136.0956 3136.6811 3139.0829 3154.3607 3154.7165 3161.5873 3164.1823 3198.8684 3200.2766 3201.7062 3206.5515 3210.3956 3214.2197 3219.9192 3220.6649 3228.2660 3229.4127 3264.1374</array>
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                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">840.68048</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H27BNO2.2I2/c1-22(2)23(3,4)27-24(26-22,16-15-18-11-7-6-8-12-18)21-17-19-13-9-10-14-20(19)25(21)5;2*1-2/h6-17H,1-5H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,22,40,53,49,51,32,34,47,48,30,31,6,4,27,46,28,29,26,9,8,1,39,2,3;44,45;57,58/E:(1,2,3,4)(7,8)(11,12)(22,23)(26,27);2*(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.4;;/rA:58B4OOC3HC3HCCCHHHCHHHCHHHCHHHC3C3C3C3C3C3C3HC3HHHHNCHHHIIC3C3C3C3HC3HC3HHHII/rB:s1;s1;s1;s4;s4;s6;s3;s2s8;s9;s10;s10;s10;s9;s14;s14;s14;s8;s18;s18;s18;s8;s22;s22;s22;s1;s26;s27;s28;s28;s29;s30;s30;s31s32;s31;s32;s34;s27;s26s29;s39;s40;s40;s40;;s44;s6;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
