<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK6007</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">EGARCIA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">opt freq</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Sep-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(calcfc,maxstep=17)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=dichloromethane,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(xqc,maxcyc=512)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.86791"
                        y3="-1.68658"
                        z3="-0.0852"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.46529"
                        y3="-1.49573"
                        z3="0.02628"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.63431"
                        y3="-2.64691"
                        z3="0.10478"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.5650"
                        y3="-4.08535"
                        z3="-0.02665"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.43736"
                        y3="-2.51169"
                        z3="0.19007"/>
                  <atom elementType="H"
                        id="a6"
                        x3="2.99115"
                        y3="-5.08404"
                        z3="-0.04664"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90901"
                        y3="-0.16795"
                        z3="0.07157"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76432"
                        y3="0.9873"
                        z3="0.11214"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.74976"
                        y3="-0.49412"
                        z3="-0.1974"/>
                  <atom elementType="H"
                        id="a10"
                        x3="4.58013"
                        y3="-0.56731"
                        z3="0.52292"/>
                  <atom elementType="H"
                        id="a11"
                        x3="4.26439"
                        y3="-0.51412"
                        z3="-1.17406"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.13199"
                        y3="0.85224"
                        z3="-0.05368"/>
                  <atom elementType="H"
                        id="a13"
                        x3="5.10585"
                        y3="1.49822"
                        z3="-0.37405"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.14997"
                        y3="1.9799"
                        z3="-0.1295"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.88429"
                        y3="2.98579"
                        z3="-1.26939"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.74072"
                        y3="3.6623"
                        z3="-1.3509"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.99189"
                        y3="3.59352"
                        z3="-1.10461"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.77033"
                        y3="2.46637"
                        z3="-2.22669"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.36543"
                        y3="2.66093"
                        z3="1.24089"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.48796"
                        y3="3.21822"
                        z3="1.5769"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.2024"
                        y3="3.36369"
                        z3="1.1631"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.61173"
                        y3="1.92204"
                        z3="2.01077"/>
                  <atom elementType="P"
                        id="a23"
                        x3="-3.50045"
                        y3="0.33848"
                        z3="-0.04832"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.19662"
                        y3="1.18754"
                        z3="1.42375"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.28637"
                        y3="1.25059"
                        z3="1.34572"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.77841"
                        y3="2.19521"
                        z3="1.49263"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.9281"
                        y3="0.63342"
                        z3="2.32682"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.10432"
                        y3="1.32313"
                        z3="-1.47578"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.19725"
                        y3="1.38864"
                        z3="-1.45584"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.78433"
                        y3="0.85002"
                        z3="-2.40881"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.67905"
                        y3="2.33004"
                        z3="-1.42849"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.42548"
                        y3="-1.24468"
                        z3="-0.15057"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.19808"
                        y3="-1.85749"
                        z3="0.72662"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.11998"
                        y3="-1.78873"
                        z3="-1.04883"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.50267"
                        y3="-1.05197"
                        z3="-0.18998"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="-1.15923"
                        y3="0.07887"
                        z3="0.02553"/>
                  <atom elementType="C"
                        id="a37"
                        x3="1.1748"
                        y3="-3.9200"
                        z3="0.08543"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.5276"
                        y3="-4.78971"
                        z3="0.15615"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.4029"
                        y3="-2.97626"
                        z3="-0.11541"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.47681"
                        y3="-3.10963"
                        z3="-0.20506"/>
                  <atom elementType="C"
                        id="a41"
                        x3="1.08864"
                        y3="2.33427"
                        z3="0.29969"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.37196"
                        y3="2.28153"
                        z3="1.12449"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.78466"
                        y3="3.14012"
                        z3="0.52126"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.52648"
                        y3="2.61152"
                        z3="-0.60131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
               </bondArray>
               <formula concise="C17H25AuP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">432.12221099999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H16.C3H9P.Au/c1-10(2)14-9-13-7-5-4-6-12(13)8-11(14)3;1-4(2)3;/h4-7,10H,9H2,1-3H3;1-3H3;/rC17H25AuP/c1-12(2)16-11-14-9-7-8-10-15(14)17(13(16)3)18-19(4,5)6/h7-10,12H,11H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,41,37,4,3,39,7,9,14,8,2,1,12;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3;;/rA:44nC3C3C3C3HHC3C3CHHC3HCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s41;/rC:2.8679,-1.6866,-.0852;1.4653,-1.4957,.0263;.6343,-2.6469,.1048;2.565,-4.0854,-.0267;-.4374,-2.5117,.1901;2.9912,-5.084,-.0466;.909,-.1679,.0716;1.7643,.9873,.1121;3.7498,-.4941,-.1974;4.5801,-.5673,.5229;4.2644,-.5141,-1.1741;3.132,.8522,-.0537;5.1059,1.4982,-.374;4.15,1.9799,-.1295;3.8843,2.9858,-1.2694;4.7407,3.6623,-1.3509;2.9919,3.5935,-1.1046;3.7703,2.4664,-2.2267;4.3654,2.6609,1.2409;3.488,3.2182,1.5769;5.2024,3.3637,1.1631;4.6117,1.922,2.0108;-3.5004,.3385,-.0483;-4.1966,1.1875,1.4238;-5.2864,1.2506,1.3457;-3.7784,2.1952,1.4926;-3.9281,.6334,2.3268;-4.1043,1.3231,-1.4758;-5.1973,1.3886,-1.4558;-3.7843,.85,-2.4088;-3.6791,2.33,-1.4285;-4.4255,-1.2447,-.1506;-4.1981,-1.8575,.7266;-4.12,-1.7887,-1.0488;-5.5027,-1.052,-.19;-1.1592,.0789,.0255;1.1748,-3.92,.0854;.5276,-4.7897,.1562;3.4029,-2.9763,-.1154;4.4768,-3.1096,-.2051;1.0886,2.3343,.2997;.372,2.2815,1.1245;1.7847,3.1401,.5213;.5265,2.6115,-.6013;/R:/0/N:15,19,41,24,28,32,4,37,39,3,9,14,8,1,2,12,7,36,23/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-111252.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=20</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=41GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(calcfc,maxstep=17) freq=noraman b3lyp genecp scrf=(solvent=dic</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/8=17,10=4,14=-1,18=20,19=15,26=3,38=1/1,3</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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=9,74=-5,124=31,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=512,8=3,13=1,38=5,53=9/2,8</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=1,13=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=1,18=20,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/8=17,10=4,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3</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=2,7=512,8=3,13=1,38=5,53=9/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/8=17,14=-1,18=20,19=15,26=3/3(-5)</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">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">opt freq</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 9 39 3 7 5 37 6 37 39 8 36 12 41 10 11 12 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4199 1.4874 1.3966 1.4219 1.4403 1.0835 1.3832 1.086 1.4045 1.3928 1.438 2.0834 1.3843 1.5186 1.1017 1.1041 1.4883 1.5211 1.098 1.5433 1.5454 1.0944 1.0922 1.0951 1.0924 1.0956 1.0951 1.8365 1.8363 1.8364 2.3567 1.0944 1.0932 1.093 1.0951 1.094 1.0941 1.0939 1.0937 1.095 1.0864 1.0859 1.0939 1.0876 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 12 1 1 1 10 10 11 8 8 9 12 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 8 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 12 41 41 10 11 12 11 12 12 9 14 14 13 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">118.9361 120.2802 120.7715 118.2161 120.5234 121.2575 118.7717 121.0646 120.1613 119.8775 119.6716 120.4507 120.7824 119.4672 119.7296 120.3904 116.8355 122.7479 110.139 109.181 118.1574 103.052 108.0483 107.1739 120.6595 126.5025 112.8333 105.576 113.8794 112.0743 105.7419 105.6324 113.0627 108.8555 113.0728 110.7591 107.8589 108.031 108.1066 112.6799 109.0384 110.9415 107.952 107.9749 108.1115 104.5102 104.611 113.728 104.6753 114.2126 114.0275 110.3015 109.3698 109.5584 109.4109 109.4355 108.7399 110.2513 109.5677 109.3953 109.4713 109.3961 108.7348 109.4859 109.5028 110.2306 108.7744 109.3866 109.4372 119.7524 120.2066 120.041 120.2319 119.608 120.1598 109.9904 113.4296 110.5223 107.5392 107.1913 107.9289</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="2">A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.552</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5995</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 36 36 2 2 2 8 8 8 7 7 41 41 7 7 7 12 12 12 1 1 10 10 11 11 8 8 8 9 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 23 23 23 23 23 23 12 12 12 12 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 12 41 12 41 24 28 32 24 28 32 9 14 9 14 42 43 44 42 43 44 8 14 8 14 8 14 13 15 19 13 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">178.7198 -1.8976 -0.0156 179.367 130.6768 -116.8501 5.8868 -50.5942 61.8789 -175.3842 -0.4643 179.7478 -179.1762 1.0359 179.9991 0.5687 0.6212 -178.8092 -4.9743 173.3603 174.3893 -7.2761 -0.6354 179.3916 179.9421 -0.0309 -179.7188 0.2542 0.144 -179.883 -179.731 0.0557 0.4059 -179.8073 7.8096 -174.0012 -170.5206 7.6686 120.0361 -119.9296 0.1248 -61.9208 58.1134 178.1678 -3.5712 175.5842 178.35 -2.4947 47.9675 168.441 -70.1966 -133.8897 -13.4161 107.9462 -3.1998 177.5368 -129.0121 51.7246 120.5427 -58.7206 -173.8781 -58.3204 71.6082 5.3335 120.8913 -109.1802 -171.0786 69.0724 -52.4428 -55.6183 -175.4673 63.0175 59.4879 -60.361 178.1237 -68.0505 172.1089 53.1507 177.4703 57.6298 -61.3285 62.2986 -57.542 -176.5002 56.5312 -63.8447 177.0576 -53.2178 -173.5937 67.3086 -178.263 61.361 -57.7366 -56.0433 -176.5884 64.2992 53.6588 -66.8862 174.0014 179.058 58.5129 -60.5995 -64.7516 176.0722 55.6237 -174.3805 66.4432 -54.0053 60.104 -59.0723 -179.5208</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>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">1.70e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">249</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                  </list>
               </module>
               <module 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">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 249</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="126">0.00063 0.00185 0.00185 0.00197 0.00213 0.00220 0.00238 0.00471 0.00589 0.00614 0.01319 0.01425 0.01548 0.01708 0.01742 0.01852 0.01920 0.01985 0.02197 0.02277 0.02483 0.02686 0.02825 0.03001 0.03464 0.03800 0.03946 0.04001 0.04094 0.04130 0.04200 0.04221 0.04617 0.04622 0.04685 0.04726 0.04801 0.04893 0.05088 0.05383 0.05887 0.06112 0.06857 0.07259 0.07591 0.09023 0.09344 0.10365 0.10739 0.11328 0.11424 0.11459 0.11625 0.11670 0.11860 0.12286 0.12325 0.12536 0.12561 0.12654 0.12789 0.12860 0.13210 0.13301 0.14222 0.14409 0.14873 0.15144 0.15232 0.15284 0.15499 0.15683 0.16257 0.17105 0.17941 0.18367 0.18797 0.19177 0.19800 0.20274 0.21118 0.21548 0.21699 0.22071 0.23737 0.26318 0.27016 0.27952 0.28170 0.29804 0.30716 0.31956 0.32683 0.32910 0.33449 0.33746 0.33867 0.33978 0.34013 0.34148 0.34228 0.34264 0.34330 0.34369 0.34462 0.34520 0.34654 0.34783 0.34991 0.35043 0.35132 0.35218 0.35325 0.35517 0.36242 0.36337 0.36512 0.36693 0.37296 0.40527 0.43310 0.44619 0.45760 0.46985 0.51061 0.61332</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-8.72287165e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">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 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 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</array>
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                  </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">0.000009 0.000001 0.000920 0.000221</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.065746e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 9 39 3 7 5 37 6 37 39 8 36 12 41 10 11 12 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4197 1.4873 1.3967 1.4228 1.4398 1.0856 1.3829 1.086 1.4054 1.3921 1.4389 2.0849 1.3844 1.5188 1.1031 1.1033 1.4885 1.5218 1.097 1.5444 1.545 1.0953 1.0923 1.0954 1.0925 1.0953 1.0952 1.8364 1.8365 1.8363 2.3567 1.0948 1.0938 1.0936 1.0949 1.0937 1.0937 1.0938 1.0938 1.0949 1.0854 1.0867 1.0955 1.0865 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 12 1 1 1 10 10 11 8 8 9 12 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 8 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 12 41 41 10 11 12 11 12 12 9 14 14 13 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">119.0205 120.2809 120.6971 118.1983 120.6216 121.1797 118.7424 121.0757 120.1817 119.8432 119.7065 120.4503 120.8414 119.7099 119.4466 120.5648 116.6517 122.7786 109.7218 109.4517 118.2565 103.0266 107.7159 107.5759 120.6501 126.5717 112.7776 105.7215 113.1465 112.872 105.6396 105.5623 113.0249 108.9125 112.9502 110.8402 107.883 108.058 108.0441 112.9139 108.897 110.9222 107.8718 108.0224 108.0598 104.4589 104.6734 113.6404 104.6475 113.7922 114.5473 110.232 109.3906 109.5499 109.4318 109.4541 108.7588 110.2414 109.5434 109.4432 109.4375 109.4165 108.7348 109.4769 109.4703 110.3017 108.7504 109.3924 109.4244 119.7308 120.2166 120.0525 120.2636 119.5921 120.1443 110.0873 113.6698 110.2676 107.5504 107.2761 107.7461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-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="1">A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.7689</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 36 36 2 2 2 8 8 8 7 7 41 41 7 7 7 12 12 12 1 1 10 10 11 11 8 8 8 9 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 23 23 23 23 23 23 12 12 12 12 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 12 41 12 41 24 28 32 24 28 32 9 14 9 14 42 43 44 42 43 44 8 14 8 14 8 14 13 15 19 13 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">179.4263 -0.7986 -0.1326 179.6425 125.6233 -122.009 1.5908 -54.8197 57.548 -178.8522 -0.01 179.9621 -179.5614 0.4107 -179.9729 0.2088 0.2533 -179.565 -1.1445 178.3271 178.6239 -1.9045 -0.14 179.8751 -179.9557 0.0594 -179.9748 0.0102 -0.0084 179.9766 -179.9503 0.0778 0.0833 -179.8886 2.3144 -178.4727 -177.1586 2.0542 117.9168 -122.9545 -2.5304 -62.6834 56.4453 176.8693 -1.4623 178.2277 179.3744 -0.9355 54.7392 175.4608 -63.433 -126.0669 -5.3453 115.7609 -0.4691 179.8009 -125.4896 54.7803 124.0598 -55.6702 -177.9081 -62.7627 67.1789 1.8027 116.9481 -113.1103 -171.757 68.4028 -53.0042 -56.5626 -176.4029 62.1901 58.3788 -61.4614 177.1316 -68.5761 171.6315 52.837 176.4152 56.6228 -62.1717 61.4273 -58.365 -177.1595 55.207 -65.1646 175.7073 -54.5155 -174.8871 65.9847 179.7937 59.4221 -59.706 -54.7177 -175.1991 65.6742 55.0238 -65.4577 175.4157 -179.2074 60.3111 -58.8155 -65.5387 175.3392 54.8826 -175.1242 65.7537 -54.7029 59.5815 -59.5406</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-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>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="43">1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 41 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 42 43 44 23</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31G*</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">36</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">79</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">19</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">G and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">13.2051000 6.6025500</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">426.84667900 37.00708300</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">10.4520200 5.2260100</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">261.19958000 26.96249600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">7.8511000 3.9255500</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">124.79066600 16.30072600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">4.7898200 2.3949100</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">30.49008900 5.17107400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0458920491</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.867908"
                                 y3="-1.686585"
                                 z3="-0.085203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.465293"
                                 y3="-1.495732"
                                 z3="0.026277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.634309"
                                 y3="-2.646905"
                                 z3="0.104777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.565004"
                                 y3="-4.085347"
                                 z3="-0.02665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-0.437363"
                                 y3="-2.511686"
                                 z3="0.190074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="2.99115"
                                 y3="-5.084039"
                                 z3="-0.046641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.909014"
                                 y3="-0.16795"
                                 z3="0.07157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.764322"
                                 y3="0.987303"
                                 z3="0.112142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.749758"
                                 y3="-0.494123"
                                 z3="-0.197397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="4.580126"
                                 y3="-0.567313"
                                 z3="0.522921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.264389"
                                 y3="-0.514119"
                                 z3="-1.174058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.131992"
                                 y3="0.852241"
                                 z3="-0.053675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="5.10585"
                                 y3="1.498219"
                                 z3="-0.374052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.149973"
                                 y3="1.979896"
                                 z3="-0.129504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.88429"
                                 y3="2.985788"
                                 z3="-1.269392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.740724"
                                 y3="3.662304"
                                 z3="-1.350896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.991887"
                                 y3="3.593516"
                                 z3="-1.104611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.770328"
                                 y3="2.466373"
                                 z3="-2.226687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.365427"
                                 y3="2.660935"
                                 z3="1.240891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.487965"
                                 y3="3.218222"
                                 z3="1.576905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.202395"
                                 y3="3.363686"
                                 z3="1.163097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.611726"
                                 y3="1.922044"
                                 z3="2.010774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a23"
                                 x3="-3.500454"
                                 y3="0.33848"
                                 z3="-0.048324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.196617"
                                 y3="1.187545"
                                 z3="1.423752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.286372"
                                 y3="1.250587"
                                 z3="1.345717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.778415"
                                 y3="2.195208"
                                 z3="1.492634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.928104"
                                 y3="0.633417"
                                 z3="2.326824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.10432"
                                 y3="1.323125"
                                 z3="-1.475783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.197251"
                                 y3="1.388641"
                                 z3="-1.455841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.784332"
                                 y3="0.850017"
                                 z3="-2.408813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.679049"
                                 y3="2.330045"
                                 z3="-1.428493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.425484"
                                 y3="-1.244678"
                                 z3="-0.150566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.198085"
                                 y3="-1.857487"
                                 z3="0.726618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.119975"
                                 y3="-1.788729"
                                 z3="-1.048829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.50267"
                                 y3="-1.051967"
                                 z3="-0.189978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Au"
                                 id="a36"
                                 x3="-1.159226"
                                 y3="0.078873"
                                 z3="0.025531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.174799"
                                 y3="-3.919997"
                                 z3="0.085434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.527596"
                                 y3="-4.789711"
                                 z3="0.156148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="3.402901"
                                 y3="-2.976264"
                                 z3="-0.115408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.476815"
                                 y3="-3.109629"
                                 z3="-0.205061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="1.08864"
                                 y3="2.334265"
                                 z3="0.299688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.371961"
                                 y3="2.281534"
                                 z3="1.124492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.784656"
                                 y3="3.14012"
                                 z3="0.521264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.526485"
                                 y3="2.61152"
                                 z3="-0.601309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H25AuP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">432.12221099999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H16.C3H9P.Au/c1-10(2)14-9-13-7-5-4-6-12(13)8-11(14)3;1-4(2)3;/h4-7,10H,9H2,1-3H3;1-3H3;/rC17H25AuP/c1-12(2)16-11-14-9-7-8-10-15(14)17(13(16)3)18-19(4,5)6/h7-10,12H,11H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,41,37,4,3,39,7,9,14,8,2,1,12;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3;;/rA:44nC3C3C3C3HHC3C3CHHC3HCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s41;/rC:2.8679,-1.6866,-.0852;1.4653,-1.4957,.0263;.6343,-2.6469,.1048;2.565,-4.0853,-.0267;-.4374,-2.5117,.1901;2.9912,-5.084,-.0466;.909,-.1679,.0716;1.7643,.9873,.1121;3.7498,-.4941,-.1974;4.5801,-.5673,.5229;4.2644,-.5141,-1.1741;3.132,.8522,-.0537;5.1059,1.4982,-.3741;4.15,1.9799,-.1295;3.8843,2.9858,-1.2694;4.7407,3.6623,-1.3509;2.9919,3.5935,-1.1046;3.7703,2.4664,-2.2267;4.3654,2.6609,1.2409;3.488,3.2182,1.5769;5.2024,3.3637,1.1631;4.6117,1.922,2.0108;-3.5005,.3385,-.0483;-4.1966,1.1875,1.4238;-5.2864,1.2506,1.3457;-3.7784,2.1952,1.4926;-3.9281,.6334,2.3268;-4.1043,1.3231,-1.4758;-5.1973,1.3886,-1.4558;-3.7843,.85,-2.4088;-3.679,2.33,-1.4285;-4.4255,-1.2447,-.1506;-4.1981,-1.8575,.7266;-4.12,-1.7887,-1.0488;-5.5027,-1.052,-.19;-1.1592,.0789,.0255;1.1748,-3.92,.0854;.5276,-4.7897,.1561;3.4029,-2.9763,-.1154;4.4768,-3.1096,-.2051;1.0886,2.3343,.2997;.372,2.2815,1.1245;1.7847,3.1401,.5213;.5265,2.6115,-.6013;/R:/0/N:15,19,41,24,28,32,4,37,39,3,9,14,8,1,2,12,7,36,23/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.4</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.303427 6.963739 1.097581 1.763847 1.767083 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3807179 0.1613747 0.1204845</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <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="44">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="44">C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="44">0.166214 0.091208 -0.174126 -0.116585 0.205405 0.174041 -0.157115 0.083647 -0.490504 0.231138 0.237611 0.181082 0.164523 -0.167891 -0.456277 0.165803 0.166248 0.162787 -0.457407 0.169720 0.168520 0.163439 0.646475 -0.654687 0.204645 0.215440 0.217522 -0.654732 0.204566 0.217246 0.215417 -0.656130 0.216269 0.216563 0.203889 -0.142924 -0.145747 0.168757 -0.183195 0.165887 -0.556870 0.211670 0.169946 0.208512</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1239 -0.3982 -0.4014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5789</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.0987 -108.9695 -136.1463</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7158 -1.2391 0.1017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">44.9727 -8.8980 -36.0748 -4.7158 -1.2391 0.1017</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-164.8583 -49.3709 0.4734 -6.5567 16.5319 -8.5796 -66.2666 15.4647 1.9927 2.4095</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6099.9092 -2932.9977 -543.4778 -76.0575 -21.1763 -138.8875 -2.5429 -7.1163 0.1622 -1562.5569 -1317.4631 -689.9598 6.4513 -6.6102 8.2015</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.886028"
                                 y3="-1.696313"
                                 z3="-0.069033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.478434"
                                 y3="-1.515027"
                                 z3="-0.030719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.651367"
                                 y3="-2.67277"
                                 z3="-0.024682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.596194"
                                 y3="-4.097232"
                                 z3="-0.087109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-0.426277"
                                 y3="-2.544367"
                                 z3="0.004065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="3.028873"
                                 y3="-5.093124"
                                 z3="-0.108163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.910011"
                                 y3="-0.192644"
                                 z3="0.005897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.753843"
                                 y3="0.972628"
                                 z3="0.02918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.767497"
                                 y3="-0.498533"
                                 z3="-0.088965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="4.497591"
                                 y3="-0.5599"
                                 z3="0.735607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.405485"
                                 y3="-0.5268"
                                 z3="-0.988626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.131066"
                                 y3="0.8458"
                                 z3="-0.031322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="5.127542"
                                 y3="1.498048"
                                 z3="-0.142817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.145887"
                                 y3="1.979551"
                                 z3="-0.054188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.013842"
                                 y3="2.887509"
                                 z3="-1.296442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.86007"
                                 y3="3.582487"
                                 z3="-1.319774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.094871"
                                 y3="3.47787"
                                 z3="-1.296747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.036261"
                                 y3="2.294181"
                                 z3="-2.216953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.191025"
                                 y3="2.771922"
                                 z3="1.271426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.284257"
                                 y3="3.354516"
                                 z3="1.449814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.036703"
                                 y3="3.467335"
                                 z3="1.240413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.3352"
                                 y3="2.099833"
                                 z3="2.124097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a23"
                                 x3="-3.499635"
                                 y3="0.338316"
                                 z3="0.007536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.137917"
                                 y3="1.165078"
                                 z3="1.517934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.225263"
                                 y3="1.277453"
                                 z3="1.457242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.675047"
                                 y3="2.151278"
                                 z3="1.615217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.881983"
                                 y3="0.56811"
                                 z3="2.397797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.11409"
                                 y3="1.375885"
                                 z3="-1.377575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.201478"
                                 y3="1.486874"
                                 z3="-1.31429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.850883"
                                 y3="0.907586"
                                 z3="-2.330203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.644493"
                                 y3="2.362516"
                                 z3="-1.329539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.465959"
                                 y3="-1.218407"
                                 z3="-0.114244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.222556"
                                 y3="-1.865971"
                                 z3="0.732978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.204699"
                                 y3="-1.738181"
                                 z3="-1.040505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.538985"
                                 y3="-1.000847"
                                 z3="-0.109015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Au"
                                 id="a36"
                                 x3="-1.161686"
                                 y3="0.04185"
                                 z3="0.008853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.199849"
                                 y3="-3.941986"
                                 z3="-0.050913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.555813"
                                 y3="-4.815623"
                                 z3="-0.043862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="3.429982"
                                 y3="-2.982456"
                                 z3="-0.096893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.508983"
                                 y3="-3.108246"
                                 z3="-0.126747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="1.054527"
                                 y3="2.31883"
                                 z3="0.103453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.37805"
                                 y3="2.344393"
                                 z3="0.964748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.736016"
                                 y3="3.159785"
                                 z3="0.197049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.445652"
                                 y3="2.480439"
                                 z3="-0.793622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H25AuP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">432.12221099999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H16.C3H9P.Au/c1-10(2)14-9-13-7-5-4-6-12(13)8-11(14)3;1-4(2)3;/h4-7,10H,9H2,1-3H3;1-3H3;/rC17H25AuP/c1-12(2)16-11-14-9-7-8-10-15(14)17(13(16)3)18-19(4,5)6/h7-10,12H,11H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,41,37,4,3,39,7,9,14,8,2,1,12;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3;;/rA:44nC3C3C3C3HHC3C3CHHC3HCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s41;/rC:2.886,-1.6963,-.069;1.4784,-1.515,-.0307;.6514,-2.6728,-.0247;2.5962,-4.0972,-.0871;-.4263,-2.5444,.0041;3.0289,-5.0931,-.1082;.91,-.1926,.0059;1.7538,.9726,.0292;3.7675,-.4985,-.089;4.4976,-.5599,.7356;4.4055,-.5268,-.9886;3.1311,.8458,-.0313;5.1275,1.498,-.1428;4.1459,1.9796,-.0542;4.0138,2.8875,-1.2964;4.8601,3.5825,-1.3198;3.0949,3.4779,-1.2967;4.0363,2.2942,-2.217;4.191,2.7719,1.2714;3.2843,3.3545,1.4498;5.0367,3.4673,1.2404;4.3352,2.0998,2.1241;-3.4996,.3383,.0075;-4.1379,1.1651,1.5179;-5.2253,1.2775,1.4572;-3.675,2.1513,1.6152;-3.882,.5681,2.3978;-4.1141,1.3759,-1.3776;-5.2015,1.4869,-1.3143;-3.8509,.9076,-2.3302;-3.6445,2.3625,-1.3295;-4.466,-1.2184,-.1142;-4.2226,-1.866,.733;-4.2047,-1.7382,-1.0405;-5.539,-1.0008,-.109;-1.1617,.0418,.0089;1.1998,-3.942,-.0509;.5558,-4.8156,-.0439;3.43,-2.9825,-.0969;4.509,-3.1082,-.1267;1.0545,2.3188,.1035;.378,2.3444,.9647;1.736,3.1598,.197;.4457,2.4804,-.7936;/R:/0/N:15,19,41,24,28,32,4,37,39,3,9,14,8,1,2,12,7,36,23/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.4</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.419737 0.000000 2.439087 1.422830 0.000000 2.418417 2.814312 2.411502 0.000000 3.419928 2.165335 1.085647 3.399270 0.000000 3.400038 3.900339 3.393762 1.086028 4.294977 0.000000 2.484206 1.439840 2.493763 4.254136 2.704860 5.340158 0.000000 2.900816 2.503570 3.808842 5.140677 4.137971 6.199832 1.438907 0.000000 1.487301 2.505287 3.800225 3.784520 4.667101 4.653623 2.875377 2.496612 0.000000 2.129793 3.258042 4.453729 4.099378 5.358894 4.839339 3.679414 3.221154 1.103052 0.000000 2.126537 3.234471 4.430325 4.102956 5.329346 4.849906 3.649531 3.211762 1.103276 1.727009 0.000000 2.554174 2.881787 4.304566 4.972199 4.914181 5.940300 2.452108 1.384373 1.488488 2.105128 2.103475 0.000000 3.903046 4.733622 6.119299 6.141497 6.870779 6.917309 4.546221 3.418697 2.416393 2.324568 2.310145 2.103277 0.000000 3.885801 4.396355 5.818646 6.271358 6.432256 7.160543 3.897812 2.596675 2.507048 2.682589 2.687446 1.521768 1.096971 0.000000 4.877492 5.235711 6.621202 7.229026 7.135212 8.128510 4.562587 3.245248 3.603327 4.030864 3.450456 2.558984 2.121740 1.544350 0.000000 5.772947 6.251541 7.649750 8.100782 8.199777 8.949162 5.622453 4.275474 4.400378 4.638464 4.147595 3.484109 2.408662 2.163600 1.095281 0.000000 5.321943 5.398585 6.739380 7.687267 7.096333 8.653267 4.465778 3.135710 4.209863 4.733041 4.224930 2.920686 3.063168 2.212136 1.092261 1.768446 0.000000 4.675536 5.082535 6.397981 6.889136 6.946849 7.748168 4.571521 3.464252 3.521337 4.132338 3.098879 2.773836 2.475229 2.188278 1.095391 1.772942 1.770343 0.000000 4.844065 5.237524 6.622216 7.181530 7.154622 8.069251 4.599486 3.274216 3.567340 3.388527 4.004422 2.555506 2.121297 1.545037 2.576567 2.796239 2.880178 3.524341 0.000000 5.289268 5.400502 6.740507 7.639641 7.117238 8.593902 4.506028 3.167611 4.177003 4.159919 4.718873 2.917343 3.062784 2.212455 2.879637 3.194647 2.755844 3.890373 1.092459 0.000000 5.744851 6.253078 7.650655 8.058602 8.216646 8.895589 5.652350 4.297420 4.371068 4.094397 4.617377 3.481553 2.408250 2.164034 2.796082 2.568855 3.194996 3.785572 1.095323 1.768514 0.000000 4.617428 5.086409 6.400439 6.805673 6.981031 7.643828 4.634020 3.510366 3.459976 3.004738 4.073474 2.769182 2.475651 2.189802 3.524740 3.786026 3.890960 4.355669 1.095234 1.770133 1.772869 0.000000 6.702408 5.312016 5.128206 7.539375 4.213716 8.493254 4.441497 5.291678 7.315794 8.080378 8.014467 6.650206 8.706076 7.819940 8.040589 9.064825 7.419263 8.097128 8.164931 7.562990 9.174955 8.304662 0.000000 7.748666 6.412853 6.328189 8.695765 5.461506 9.652573 5.441621 6.079989 8.236826 8.840791 9.062837 7.439102 9.419007 8.470912 8.794240 9.739621 8.098435 9.057673 8.486106 7.738666 9.463142 8.546047 1.836366 0.000000 8.773018 7.412930 7.234303 9.614960 6.304625 10.543506 6.473730 7.130232 9.295947 9.921216 10.098956 8.498846 10.478045 9.518184 9.774258 10.711626 9.036090 10.015452 9.535956 8.759348 10.495263 9.618912 2.441602 1.094821 0.000000 7.790274 6.535232 6.684203 9.015002 5.932908 10.019678 5.395057 5.777334 8.081906 8.655416 8.902084 7.123099 9.000165 7.998964 8.254624 9.138422 7.488069 8.612213 7.898005 7.064493 8.818564 8.026560 2.429452 1.093756 1.786532 0.000000 7.551082 6.242693 6.076427 8.361038 5.230618 9.278434 5.409541 6.126706 8.113955 8.616992 9.019358 7.427017 9.406968 8.511821 9.020591 9.966458 8.413849 9.325976 8.443871 7.747111 9.449233 8.363204 2.431531 1.093633 1.786677 1.778110 0.000000 7.755793 6.437989 6.397773 8.754897 5.556731 9.720155 5.442046 6.047662 8.203253 9.076004 8.738114 7.388211 9.324554 8.387072 8.267700 9.241643 7.509593 8.244758 8.828423 8.163617 9.745000 9.174765 1.836474 2.903270 3.046405 3.122627 3.867791 0.000000 8.780154 7.435065 7.295308 9.669121 6.386823 10.606121 6.474100 7.102525 9.267458 10.122416 9.821134 8.455074 10.395245 9.444778 9.321171 10.277469 8.531928 9.316779 9.826311 9.117898 10.736344 10.156105 2.441860 3.042401 2.779535 3.369486 4.045341 1.094869 0.000000 7.568299 6.289538 6.197146 8.464306 5.393765 9.395586 5.416085 6.081437 8.064740 9.013863 8.486748 7.350937 9.259882 8.383179 8.175736 9.168247 7.477827 8.008902 9.006651 8.437192 9.914171 9.395435 2.431556 3.867408 4.046043 4.140534 4.740274 1.093655 1.786550 0.000000 7.791705 6.554895 6.746197 9.067423 6.017716 10.080285 5.390338 5.737590 8.041282 8.893755 8.559586 7.063568 8.894054 7.903367 7.676380 8.591624 6.831114 7.732150 8.266074 7.531032 9.120770 8.698972 2.430255 3.128167 3.382654 2.952481 4.143589 1.093741 1.786389 1.777849 0.000000 7.367642 5.952375 5.320735 7.626426 4.253375 8.437179 5.474274 6.595995 8.264905 9.027797 8.941218 7.872904 9.970717 9.186645 9.495429 10.558253 8.978836 9.436493 9.632558 9.133661 10.681379 9.668573 1.836301 2.907339 3.045559 3.869284 3.137359 2.906917 3.049532 3.131875 3.869724 0.000000 7.155695 5.762610 4.998009 7.221247 3.924699 7.981557 5.447193 6.653594 8.147786 8.817414 8.899460 7.874872 9.975368 9.243295 9.723804 10.788585 9.285535 9.706544 9.622282 9.171673 10.697453 9.534044 2.430589 3.132184 3.378032 4.149265 2.968562 3.869862 4.048600 4.148956 4.740067 1.093787 0.000000 7.157089 5.776458 5.048438 7.261283 4.002191 8.028043 5.444621 6.633019 8.123919 8.959508 8.695136 7.842758 9.918152 9.193837 9.434348 10.514634 8.975331 9.249723 9.806846 9.392642 10.849124 9.883063 2.430504 3.870269 4.046523 4.739334 4.152716 3.133565 3.386666 2.964555 4.148866 1.093793 1.778171 0.000000 8.453763 7.036667 6.412713 8.704552 5.341818 9.494995 6.500458 7.556391 9.320050 10.081701 9.994544 8.864870 10.955383 10.133239 10.381994 11.428614 9.798627 10.343401 10.526752 9.962366 11.559878 10.587754 2.442518 3.049785 2.782488 4.047609 3.389895 3.047692 2.784844 3.380160 4.048579 1.094872 1.786163 1.786520 0.000000 4.405821 3.065234 3.264574 5.591320 2.688748 6.628909 2.084927 3.060567 4.959680 5.737394 5.684339 4.367570 6.457391 5.650574 6.048773 7.110759 5.623976 6.086530 6.139943 5.728572 7.188234 6.239015 2.356672 3.520926 4.487451 3.653366 3.658418 3.523992 4.489847 3.667760 3.652550 3.538591 3.678731 3.678259 4.501318 0.000000 2.808305 2.442980 1.382907 1.405414 2.144913 2.161880 3.760957 4.946388 4.295537 4.788761 4.776913 5.162642 6.710379 6.613907 7.490788 8.463150 7.758704 7.185175 7.468084 7.735366 8.443163 7.145955 6.356851 7.552161 8.414223 7.979253 7.222338 7.633985 8.487970 7.363655 8.052906 6.286754 5.858908 5.919898 7.352929 4.631562 0.000000 3.893665 3.427147 2.145068 2.163587 2.474956 2.489411 4.636795 5.911384 5.380912 5.852894 5.840081 6.219630 7.795700 7.685254 8.536109 9.522753 8.763479 8.208846 8.515608 8.742234 9.504479 8.173576 6.558384 7.761385 8.532277 8.318079 7.391909 7.869025 8.630288 7.576374 8.415535 6.177631 5.668928 5.755556 7.190503 5.152439 1.085391 0.000000 1.396720 2.442595 2.796753 1.392130 3.882378 2.148473 3.760834 4.297444 2.506762 2.775180 2.788734 3.840468 4.791527 5.013568 6.019659 6.829279 6.579344 5.718839 5.963585 6.524627 6.780099 5.619776 7.684922 8.779682 9.771154 8.931293 8.502637 8.806152 9.795871 8.551672 8.951891 8.090616 7.777954 7.792752 9.185276 5.499184 2.428231 3.409423 0.000000 2.151945 3.425172 3.883460 2.153701 4.969091 2.476047 4.633673 4.926321 2.713270 2.690326 2.723492 4.188346 4.647668 5.101254 6.128820 6.805327 6.837071 5.811940 6.052467 6.764082 6.736904 5.676318 8.719793 9.784434 10.793467 9.883086 9.502486 9.799458 10.808258 9.532549 9.892175 9.171763 8.861272 8.867936 10.266602 6.488295 3.413391 4.306920 1.086718 0.000000 4.416506 3.859554 5.009494 6.601432 5.084619 7.673323 2.517520 1.518822 3.915963 4.532261 4.529809 2.549509 4.162184 3.113915 3.322746 4.254945 2.732569 3.778310 3.377435 2.803039 4.297611 3.859245 4.967095 5.503942 6.507917 4.968137 5.718232 5.458681 6.468366 5.654851 4.912857 6.560123 6.764353 6.739988 7.385107 3.178866 6.264405 7.153380 5.812621 6.437345 0.000000 4.866823 4.134842 5.121094 6.893555 5.046764 7.968354 2.763862 2.156348 4.547625 5.045596 5.317862 3.288926 4.949815 3.920196 4.315893 5.180773 3.712175 4.848530 3.849105 3.114751 4.800003 4.130731 4.469568 4.700081 5.725210 4.109501 4.832876 5.157887 6.087733 5.550224 4.630867 6.109189 6.240710 6.456782 6.881490 2.930226 6.420708 7.232892 6.230305 6.927283 1.095492 0.000000 4.997501 4.687439 5.936693 7.313340 6.103286 8.359135 3.457977 2.193662 4.194283 4.663946 4.703488 2.711613 3.792008 2.695097 2.737360 3.498448 2.044283 3.444968 2.707728 2.001097 3.475302 3.404815 5.950516 6.342451 7.320565 5.684003 6.566733 6.315495 7.294628 6.532446 5.649424 7.598024 7.813451 7.798314 8.386309 4.260706 7.126297 8.065857 6.378326 6.861662 1.086458 1.760197 0.000000 4.891393 4.196714 5.214322 6.956274 5.161903 8.031298 2.828469 2.159135 4.517242 5.291542 4.976122 3.234903 4.827912 3.806493 3.626364 4.580222 2.875129 3.866916 4.286864 3.722189 5.117520 4.877143 4.560245 5.299299 6.218749 4.784455 5.707064 4.727820 5.757460 4.826506 4.126790 6.186028 6.558502 6.283587 6.957293 3.028897 6.509069 7.335312 6.263776 6.941814 1.096171 1.764919 1.762946 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3796137 0.1613683 0.1203200</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 358 358 358 358 358 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 358 358 358 358 358 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 centers per pass.</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="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</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">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 5502926062 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep R1 ints in memory in canonical form, NReq=1744869595.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 1.87D-01 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 5.39D-02 5.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 4.63D-04 3.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.17D-06 1.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.58D-09 3.48D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.43D-12 1.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.60D-15 4.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.10D-14 1.00D-09 XBig12= 1.65D-17 1.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.44D-16</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 744 with 135 vectors.</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="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">441.935 12.601 446.468 -11.676 -0.112 241.321</array>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.87546886e-02 -1.56664296e-01 -1.57936228e-01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054600 -0.000124480 0.000087528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000678563 0.000332482 -0.000243403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000981215 -0.000385962 -0.000275994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000795981 0.000243442 -0.000275247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001494994 0.000143603 0.000214739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014075 -0.000033749 0.000076372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000156994 -0.000106940 0.000025733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000042700 0.000040971 0.000094056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011261 -0.000010302 -0.000109160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000157314 -0.000083563 0.000239797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000085331 -0.000079117 -0.000115130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000373416 0.000348506 0.000040293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312253 0.000487995 0.000063667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000531697 -0.000617332 -0.000331666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400536 -0.000335210 0.000260396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387901 0.000370846 -0.000036416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000286169 -0.000116685 0.000024159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118829 -0.000096411 -0.000118759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000104167 0.000215242 0.000011671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142300 0.000118452 0.000024727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000178943 -0.000145739 -0.000018068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038677 -0.000104405 0.000068772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061243 0.000196557 0.000062212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005706 -0.000103341 -0.000294281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000372959 0.000044481 -0.000013522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000222338 0.000311286 0.000087892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048908 -0.000308102 0.000374986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035706 0.000149050 -0.000117425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228252 0.000121079 0.000001950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146188 0.000095939 0.000185943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003791 -0.000166515 -0.000128655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000060970 0.000051644 -0.000011128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018696 0.000010117 -0.000152268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031069 -0.000071670 -0.000013773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039022 -0.000065463 0.000016624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054194 -0.000188350 0.000317949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000807248 -0.000544796 0.000178350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000372445 0.000576058 -0.000155143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000798273 -0.000111661 0.000200221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000514562 -0.000086779 -0.000053601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061564 0.000294563 -0.001181303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227786 -0.000022132 0.000584748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245763 -0.000132159 -0.000043918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000377508 -0.000111450 0.000446074</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.001494994</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000316561</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.93143266313</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.93143411349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001450364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.93143412855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.93143412974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.93143413020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.93143413029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.93143413022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1139.93143413</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.044523853371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.028304648401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.134591412384e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep R1 ints in memory in canonical form, NReq=1744654004.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      423383 IEndB=      423383 NGot=  5502926848 MDV=  3782386935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3782386935 LenY=  3782254725</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  58653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13952.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-09-29T10:05:40.000</scalar>
               </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="19">1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C C C C C C C P C C C Au C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.166214 0.091208 0.031279 0.057456 -0.157115 0.083647 -0.021754 0.181082 -0.003368 0.038561 0.044272 0.646475 -0.017080 -0.017503 -0.019408 -0.142924 0.023010 -0.017309 0.033258</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="75">-10.22720 -10.22436 -10.22251 -10.21798 -10.21730 -10.21315 -10.21177 -10.20160 -10.20159 -10.20158 -10.18970 -10.18762 -10.18687 -6.60667 -4.76822 -4.76820 -4.76576 -4.17849 -2.36629 -2.34643 -2.34448 -0.90882 -0.86859 -0.81797 -0.80746 -0.79857 -0.78021 -0.75210 -0.72037 -0.72019 -0.70836 -0.70341 -0.66355 -0.63711 -0.62518 -0.59501 -0.57600 -0.54317 -0.51536 -0.51064 -0.48336 -0.47634 -0.47351 -0.46966 -0.46421 -0.45530 -0.45519 -0.44271 -0.44021 -0.43679 -0.42892 -0.42889 -0.42529 -0.42098 -0.41482 -0.41143 -0.40156 -0.39722 -0.39382 -0.38609 -0.37329 -0.37210 -0.36975 -0.36475 -0.34944 -0.34838 -0.34336 -0.32754 -0.31953 -0.31755 -0.31187 -0.28670 -0.27839 -0.27309 -0.27158</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="262">-0.13355 -0.03890 -0.03570 -0.02229 -0.02216 -0.01441 0.01778 0.03662 0.04405 0.04692 0.05450 0.07482 0.08641 0.08929 0.09110 0.09599 0.09933 0.10252 0.11086 0.11561 0.11675 0.12316 0.13312 0.13557 0.14090 0.14571 0.14795 0.15187 0.15628 0.16060 0.16283 0.17044 0.17195 0.17660 0.17832 0.18191 0.18563 0.18827 0.19169 0.19367 0.20328 0.20657 0.21963 0.22786 0.23703 0.24081 0.24570 0.24956 0.25456 0.25800 0.27166 0.28464 0.29748 0.30237 0.32386 0.33068 0.34762 0.35386 0.38385 0.39323 0.39657 0.44561 0.45721 0.46226 0.47354 0.48489 0.49437 0.49519 0.50797 0.51410 0.52036 0.52312 0.52630 0.54354 0.54794 0.55627 0.58310 0.58603 0.59452 0.59569 0.60427 0.61220 0.61318 0.62154 0.62552 0.62723 0.64408 0.64700 0.65491 0.66014 0.67481 0.67820 0.68195 0.68585 0.69478 0.70001 0.70114 0.71853 0.72083 0.72636 0.73567 0.74654 0.77501 0.77835 0.78629 0.79298 0.80119 0.80747 0.80857 0.81422 0.82215 0.82606 0.83642 0.84044 0.85898 0.86251 0.86530 0.86847 0.87881 0.87966 0.88615 0.89230 0.89730 0.90023 0.90390 0.90673 0.90849 0.91925 0.92081 0.92491 0.93333 0.93530 0.95108 0.96009 0.97016 0.97380 0.98044 0.99524 1.00809 1.01558 1.02138 1.02428 1.02847 1.03618 1.04519 1.05371 1.07645 1.11616 1.12366 1.13116 1.14109 1.15896 1.17618 1.19355 1.20129 1.21354 1.22152 1.23031 1.26769 1.31653 1.32677 1.33856 1.34265 1.36178 1.37076 1.38959 1.40032 1.41291 1.42223 1.42932 1.44144 1.45031 1.46597 1.47395 1.49626 1.55833 1.60095 1.62270 1.66820 1.68016 1.68473 1.69652 1.70603 1.72838 1.73406 1.75867 1.76859 1.77886 1.78941 1.80047 1.80474 1.83523 1.84846 1.86103 1.87589 1.88309 1.88558 1.90162 1.91409 1.92433 1.93369 1.96646 1.99001 2.01138 2.02359 2.03574 2.06016 2.08192 2.08774 2.09042 2.11140 2.12652 2.14705 2.16704 2.18484 2.18949 2.20562 2.20773 2.21068 2.22063 2.22944 2.23292 2.23996 2.24185 2.24241 2.24685 2.25664 2.25988 2.26396 2.26819 2.28221 2.30340 2.34025 2.35096 2.37335 2.40246 2.41365 2.45880 2.47225 2.52629 2.55316 2.60102 2.61316 2.62584 2.62738 2.68252 2.70255 2.71593 2.73388 2.76651 2.79855 2.83156 2.84105 2.90317 2.97103 3.07292 3.25856 3.40134 43.62394 43.71667 43.98475 87.91066</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.166840 0.089912 -0.174173 -0.116344 0.205934 0.174196 -0.155036 0.083367 -0.491879 0.234260 0.235507 0.181564 0.164760 -0.168599 -0.456246 0.166522 0.167279 0.162709 -0.456764 0.168656 0.167489 0.163216 0.647569 -0.654558 0.204715 0.215744 0.217132 -0.655072 0.204490 0.217030 0.215882 -0.655851 0.216088 0.216137 0.203816 -0.145989 -0.146218 0.168791 -0.183107 0.166040 -0.555865 0.211512 0.168401 0.210140</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.51905018e-02 -1.51533728e-01 -6.05815477e-02</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">0.1911 -0.3852 -0.1540</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4567</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.8185 -108.8072 -136.3008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0877 -0.9311 0.4408</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">45.1570 -8.8317 -36.3253 -5.0877 -0.9311 0.4408</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-163.3793 -46.7977 5.5022 -6.0810 16.6840 -1.2209 -66.6881 16.7409 0.3572 1.3955</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6090.3607 -2942.1229 -542.7794 -70.8303 10.3974 -129.1926 -9.4818 24.1466 -20.2974 -1561.5794 -1317.2572 -693.7676 -1.0314 2.5552 12.7305</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">-1139.9314341</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.59E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.65E-6</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a21"
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                  </atom>
                  <atom elementType="H"
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                  </atom>
                  <atom elementType="P"
                        id="a23"
                        x3="-3.499635"
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                        z3="0.007536">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a24"
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                  </atom>
                  <atom elementType="H"
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                        id="a27"
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                  </atom>
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                  </atom>
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                        id="a29"
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                  </atom>
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                  </atom>
                  <atom elementType="H"
                        id="a31"
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                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.465959"
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                  <atom elementType="H"
                        id="a33"
                        x3="-4.222556"
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                  </atom>
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                        id="a35"
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                     <property dictRef="g:atomicType">
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                  </atom>
                  <atom elementType="Au"
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                        x3="-1.161686"
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                        z3="0.008853">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a37"
                        x3="1.199849"
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                  </atom>
                  <atom elementType="C"
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                  </atom>
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                        id="a41"
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                  </atom>
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                        z3="-0.793622">
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
               </bondArray>
               <formula concise="C17H25AuP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">432.12221099999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H16.C3H9P.Au/c1-10(2)14-9-13-7-5-4-6-12(13)8-11(14)3;1-4(2)3;/h4-7,10H,9H2,1-3H3;1-3H3;/rC17H25AuP/c1-12(2)16-11-14-9-7-8-10-15(14)17(13(16)3)18-19(4,5)6/h7-10,12H,11H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,41,37,4,3,39,7,9,14,8,2,1,12;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3;;/rA:44nC3C3C3C3HHC3C3CHHC3HCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s41;/rC:2.886,-1.6963,-.069;1.4784,-1.515,-.0307;.6514,-2.6728,-.0247;2.5962,-4.0972,-.0871;-.4263,-2.5444,.0041;3.0289,-5.0931,-.1082;.91,-.1926,.0059;1.7538,.9726,.0292;3.7675,-.4985,-.089;4.4976,-.5599,.7356;4.4055,-.5268,-.9886;3.1311,.8458,-.0313;5.1275,1.498,-.1428;4.1459,1.9796,-.0542;4.0138,2.8875,-1.2964;4.8601,3.5825,-1.3198;3.0949,3.4779,-1.2967;4.0363,2.2942,-2.217;4.191,2.7719,1.2714;3.2843,3.3545,1.4498;5.0367,3.4673,1.2404;4.3352,2.0998,2.1241;-3.4996,.3383,.0075;-4.1379,1.1651,1.5179;-5.2253,1.2775,1.4572;-3.675,2.1513,1.6152;-3.882,.5681,2.3978;-4.1141,1.3759,-1.3776;-5.2015,1.4869,-1.3143;-3.8509,.9076,-2.3302;-3.6445,2.3625,-1.3295;-4.466,-1.2184,-.1142;-4.2226,-1.866,.733;-4.2047,-1.7382,-1.0405;-5.539,-1.0008,-.109;-1.1617,.0418,.0089;1.1998,-3.942,-.0509;.5558,-4.8156,-.0439;3.43,-2.9825,-.0969;4.509,-3.1082,-.1267;1.0545,2.3188,.1035;.378,2.3444,.9647;1.736,3.1598,.197;.4457,2.4804,-.7936;/R:/0/N:15,19,41,24,28,32,4,37,39,3,9,14,8,1,2,12,7,36,23/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.4</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">opt freq</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">-3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/scratch/Gau-111253.chk"</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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 9 39 3 7 5 37 6 37 39 8 36 12 41 10 11 12 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4197 1.4873 1.3967 1.4228 1.4398 1.0856 1.3829 1.086 1.4054 1.3921 1.4389 2.0849 1.3844 1.5188 1.1031 1.1033 1.4885 1.5218 1.097 1.5444 1.545 1.0953 1.0923 1.0954 1.0925 1.0953 1.0952 1.8364 1.8365 1.8363 2.3567 1.0948 1.0938 1.0936 1.0949 1.0937 1.0937 1.0938 1.0938 1.0949 1.0854 1.0867 1.0955 1.0865 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 12 1 1 1 10 10 11 8 8 9 12 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 8 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 12 41 41 10 11 12 11 12 12 9 14 14 13 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">119.0205 120.2809 120.6971 118.1983 120.6216 121.1797 118.7424 121.0757 120.1817 119.8432 119.7065 120.4503 120.8414 119.7099 119.4466 120.5648 116.6517 122.7786 109.7218 109.4517 118.2565 103.0266 107.7159 107.5759 120.6501 126.5717 112.7776 105.7215 113.1465 112.872 105.6396 105.5623 113.0249 108.9125 112.9502 110.8402 107.883 108.058 108.0441 112.9139 108.897 110.9222 107.8718 108.0224 108.0598 104.4589 104.6734 113.6404 104.6475 113.7922 114.5473 110.232 109.3906 109.5499 109.4318 109.4541 108.7588 110.2414 109.5434 109.4432 109.4375 109.4165 108.7348 109.4769 109.4703 110.3017 108.7504 109.3924 109.4244 119.7308 120.2166 120.0525 120.2636 119.5921 120.1443 110.0873 113.6698 110.2676 107.5504 107.2761 107.7461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="2">A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.7689</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1242</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 36 36 2 2 2 8 8 8 7 7 41 41 7 7 7 12 12 12 1 1 10 10 11 11 8 8 8 9 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 23 23 23 23 23 23 12 12 12 12 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 12 41 12 41 24 28 32 24 28 32 9 14 9 14 42 43 44 42 43 44 8 14 8 14 8 14 13 15 19 13 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">179.4263 -0.7986 -0.1326 179.6425 125.6233 -122.009 1.5908 -54.8197 57.548 -178.8522 -0.01 179.9621 -179.5614 0.4107 -179.9729 0.2088 0.2533 -179.565 -1.1445 178.3271 178.6239 -1.9045 -0.14 179.8751 -179.9557 0.0594 -179.9748 0.0102 -0.0084 179.9766 -179.9503 0.0778 0.0833 -179.8886 2.3144 -178.4727 -177.1586 2.0542 117.9168 -122.9545 -2.5304 -62.6834 56.4453 176.8693 -1.4623 178.2277 179.3744 -0.9355 54.7392 175.4608 -63.433 -126.0669 -5.3453 115.7609 -0.4691 179.8009 -125.4896 54.7803 124.0598 -55.6702 -177.9081 -62.7627 67.1789 1.8027 116.9481 -113.1103 -171.757 68.4028 -53.0042 -56.5626 -176.4029 62.1901 58.3788 -61.4614 177.1316 -68.5761 171.6315 52.837 176.4152 56.6228 -62.1717 61.4273 -58.365 -177.1595 55.207 -65.1646 175.7073 -54.5155 -174.8871 65.9847 179.7937 59.4221 -59.706 -54.7177 -175.1991 65.6742 55.0238 -65.4577 175.4157 -179.2074 60.3111 -58.8155 -65.5387 175.3392 54.8826 -175.1242 65.7537 -54.7029 59.5815 -59.5406 -179.9972</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>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">1.70e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </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">local minimum</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="126">0.00072 0.00182 0.00191 0.00212 0.00223 0.00229 0.00231 0.00449 0.00548 0.00630 0.01289 0.01476 0.01572 0.01710 0.01744 0.01894 0.01943 0.02053 0.02195 0.02278 0.02484 0.02685 0.02826 0.03064 0.03521 0.03848 0.04066 0.04076 0.04096 0.04148 0.04204 0.04217 0.04604 0.04631 0.04664 0.04728 0.04813 0.04903 0.05208 0.05285 0.05850 0.06132 0.07105 0.07187 0.07678 0.09190 0.09362 0.10417 0.11130 0.11360 0.11431 0.11454 0.11620 0.11671 0.11775 0.12317 0.12327 0.12526 0.12561 0.12716 0.12758 0.12825 0.13291 0.13379 0.14256 0.14545 0.14813 0.15211 0.15228 0.15247 0.15543 0.15694 0.16260 0.17248 0.17890 0.18303 0.18751 0.19168 0.19846 0.20279 0.21076 0.21653 0.21745 0.22084 0.23610 0.26310 0.27040 0.27964 0.28335 0.29795 0.30759 0.31979 0.32774 0.33089 0.33579 0.33764 0.33827 0.33903 0.33961 0.34179 0.34204 0.34217 0.34249 0.34289 0.34535 0.34560 0.34566 0.34712 0.35054 0.35082 0.35094 0.35191 0.35250 0.35573 0.36102 0.36226 0.36490 0.36542 0.37236 0.40592 0.42723 0.44472 0.46044 0.47018 0.51040 0.62249</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 70.13 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">0.00020890 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="239">2.68291 2.81059 2.63942 2.68876 2.72090 2.05158 2.61332 2.05229 2.65585 2.63074 2.71914 3.93994 2.61609 2.87016 2.08447 2.08489 2.81284 2.87572 2.07298 2.91840 2.91970 2.06978 2.06407 2.06999 2.06445 2.06986 2.06969 3.47023 3.47043 3.47011 4.45346 2.06891 2.06690 2.06667 2.06900 2.06671 2.06687 2.06696 2.06697 2.06901 2.05109 2.05360 2.07018 2.05311 2.07146 2.07730 2.09930 2.10656 2.06295 2.10524 2.11498 2.07245 2.11317 2.09757 2.09166 2.08927 2.10225 2.10908 2.08933 2.08474 2.10425 2.03596 2.14289 1.91501 1.91029 2.06397 1.79815 1.88000 1.87755 2.10574 2.20909 1.96834 1.84519 1.97478 1.96999 1.84376 1.84241 1.97266 1.90088 1.97135 1.93453 1.88291 1.88597 1.88573 1.97072 1.90061 1.93596 1.88272 1.88535 1.88600 1.82315 1.82690 1.98340 1.82644 1.98605 1.99923 1.92391 1.90923 1.91201 1.90995 1.91033 1.89820 1.92408 1.91189 1.91014 1.91004 1.90968 1.89778 1.91073 1.91062 1.92513 1.89805 1.90926 1.90982 2.08970 2.09818 2.09531 2.09900 2.08728 2.09691 1.92139 1.98391 1.92453 1.87711 1.87232 1.88052 3.15501 3.14376 3.13158 -0.01394 -0.00232 3.13535 2.19254 -2.12946 0.02776 -0.95678 1.00440 -3.12156 -0.00017 3.14093 -3.13394 0.00717 -3.14112 0.00364 0.00442 -3.13400 -0.01998 3.11240 3.11757 -0.03324 -0.00244 3.13941 -3.14082 0.00104 -3.14115 0.00018 -0.00015 3.14118 -3.14073 0.00136 0.00145 -3.13965 0.04039 -3.11494 -3.09200 0.03585 2.05804 -2.14596 -0.04416 -1.09403 0.98516 3.08695 -0.02552 3.11066 3.13067 -0.01633 0.95538 3.06237 -1.10711 -2.20028 -0.09329 2.02041 -0.00819 3.13812 -2.19021 0.95610 2.16525 -0.97163 -3.10508 -1.09542 1.17249 0.03146 2.04113 -1.97415 -2.99772 1.19385 -0.92510 -0.98720 -3.07881 1.08542 1.01890 -1.07270 3.09153 -1.19688 2.99554 0.92218 3.07903 0.98825 -1.08510 1.07211 -1.01866 -3.09202 0.96354 -1.13734 3.06667 -0.95148 -3.05236 1.15165 3.13799 1.03711 -1.04207 -0.95500 -3.05780 1.14623 0.96035 -1.14245 3.06158 -3.12776 1.05263 -1.02652 -1.14387 3.06025 0.95788 -3.05649 1.14762 -0.95475 1.03989 -1.03918 -3.14154</array>
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                     </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">0.000009 0.000001 0.000923 0.000209</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.965659e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 9 39 3 7 5 37 6 37 39 8 36 12 41 10 11 12 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4197 1.4873 1.3967 1.4228 1.4398 1.0856 1.3829 1.086 1.4054 1.3921 1.4389 2.0849 1.3844 1.5188 1.1031 1.1033 1.4885 1.5218 1.097 1.5444 1.545 1.0953 1.0923 1.0954 1.0925 1.0953 1.0952 1.8364 1.8365 1.8363 2.3567 1.0948 1.0938 1.0936 1.0949 1.0937 1.0937 1.0938 1.0938 1.0949 1.0854 1.0867 1.0955 1.0865 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 12 1 1 1 10 10 11 8 8 9 12 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 8 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 12 41 41 10 11 12 11 12 12 9 14 14 13 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">119.0205 120.2809 120.6971 118.1983 120.6216 121.1797 118.7424 121.0757 120.1817 119.8432 119.7065 120.4503 120.8414 119.7099 119.4466 120.5648 116.6517 122.7786 109.7218 109.4517 118.2565 103.0266 107.7159 107.5759 120.6501 126.5717 112.7776 105.7215 113.1465 112.872 105.6396 105.5623 113.0249 108.9125 112.9502 110.8402 107.883 108.058 108.0441 112.9139 108.897 110.9222 107.8718 108.0224 108.0598 104.4589 104.6734 113.6404 104.6475 113.7922 114.5473 110.232 109.3906 109.5499 109.4318 109.4541 108.7588 110.2414 109.5434 109.4432 109.4375 109.4165 108.7348 109.4769 109.4703 110.3017 108.7504 109.3924 109.4244 119.7308 120.2166 120.0525 120.2636 119.5921 120.1443 110.0873 113.6698 110.2676 107.5504 107.2761 107.7461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-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="1">A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.7689</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 36 36 2 2 2 8 8 8 7 7 41 41 7 7 7 12 12 12 1 1 10 10 11 11 8 8 8 9 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 23 23 23 23 23 23 12 12 12 12 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 12 41 12 41 24 28 32 24 28 32 9 14 9 14 42 43 44 42 43 44 8 14 8 14 8 14 13 15 19 13 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">179.4263 -0.7986 -0.1326 179.6425 125.6233 -122.009 1.5908 -54.8197 57.548 -178.8522 -0.01 179.9621 -179.5614 0.4107 -179.9729 0.2088 0.2533 -179.565 -1.1445 178.3271 178.6239 -1.9045 -0.14 179.8751 -179.9557 0.0594 -179.9748 0.0102 -0.0084 179.9766 -179.9503 0.0778 0.0833 -179.8886 2.3144 -178.4727 -177.1586 2.0542 117.9168 -122.9545 -2.5304 -62.6834 56.4453 176.8693 -1.4623 178.2277 179.3744 -0.9355 54.7392 175.4608 -63.433 -126.0669 -5.3453 115.7609 -0.4691 179.8009 -125.4896 54.7803 124.0598 -55.6702 -177.9081 -62.7627 67.1789 1.8027 116.9481 -113.1103 -171.757 68.4028 -53.0042 -56.5626 -176.4029 62.1901 58.3788 -61.4614 177.1316 -68.5761 171.6315 52.837 176.4152 56.6228 -62.1717 61.4273 -58.365 -177.1595 55.207 -65.1646 175.7073 -54.5155 -174.8871 65.9847 179.7937 59.4221 -59.706 -54.7177 -175.1991 65.6742 55.0238 -65.4577 175.4157 -179.2074 60.3111 -58.8155 -65.5387 175.3392 54.8826 -175.1242 65.7537 -54.7029 59.5815 -59.5406</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-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>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0458487035</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.419737 0.000000 2.439087 1.422830 0.000000 2.418417 2.814312 2.411502 0.000000 3.419928 2.165335 1.085647 3.399270 0.000000 3.400038 3.900339 3.393762 1.086028 4.294977 0.000000 2.484206 1.439840 2.493763 4.254136 2.704860 5.340158 0.000000 2.900816 2.503570 3.808842 5.140677 4.137971 6.199832 1.438907 0.000000 1.487301 2.505287 3.800225 3.784520 4.667101 4.653623 2.875377 2.496612 0.000000 2.129793 3.258042 4.453729 4.099378 5.358894 4.839339 3.679414 3.221154 1.103052 0.000000 2.126537 3.234471 4.430325 4.102956 5.329346 4.849906 3.649531 3.211762 1.103276 1.727009 0.000000 2.554174 2.881787 4.304566 4.972199 4.914181 5.940300 2.452108 1.384373 1.488488 2.105128 2.103475 0.000000 3.903046 4.733622 6.119299 6.141497 6.870779 6.917309 4.546221 3.418697 2.416393 2.324568 2.310145 2.103277 0.000000 3.885801 4.396355 5.818646 6.271358 6.432256 7.160543 3.897812 2.596675 2.507048 2.682589 2.687446 1.521768 1.096971 0.000000 4.877492 5.235711 6.621202 7.229026 7.135212 8.128510 4.562587 3.245248 3.603327 4.030864 3.450456 2.558984 2.121740 1.544350 0.000000 5.772947 6.251541 7.649750 8.100782 8.199777 8.949162 5.622453 4.275474 4.400378 4.638464 4.147595 3.484109 2.408662 2.163600 1.095281 0.000000 5.321943 5.398585 6.739380 7.687267 7.096333 8.653267 4.465778 3.135710 4.209863 4.733041 4.224930 2.920686 3.063168 2.212136 1.092261 1.768446 0.000000 4.675536 5.082535 6.397981 6.889136 6.946849 7.748168 4.571521 3.464252 3.521337 4.132338 3.098879 2.773836 2.475229 2.188278 1.095391 1.772942 1.770343 0.000000 4.844065 5.237524 6.622216 7.181530 7.154622 8.069251 4.599486 3.274216 3.567340 3.388527 4.004422 2.555506 2.121297 1.545037 2.576567 2.796239 2.880178 3.524341 0.000000 5.289268 5.400502 6.740507 7.639641 7.117238 8.593902 4.506028 3.167611 4.177003 4.159919 4.718873 2.917343 3.062784 2.212455 2.879637 3.194647 2.755844 3.890373 1.092459 0.000000 5.744851 6.253078 7.650655 8.058602 8.216646 8.895589 5.652350 4.297420 4.371068 4.094397 4.617377 3.481553 2.408250 2.164034 2.796082 2.568855 3.194996 3.785572 1.095323 1.768514 0.000000 4.617428 5.086409 6.400439 6.805673 6.981031 7.643828 4.634020 3.510366 3.459976 3.004738 4.073474 2.769182 2.475651 2.189802 3.524740 3.786026 3.890960 4.355669 1.095234 1.770133 1.772869 0.000000 6.702408 5.312016 5.128206 7.539375 4.213716 8.493254 4.441497 5.291678 7.315794 8.080378 8.014467 6.650206 8.706076 7.819940 8.040589 9.064825 7.419263 8.097128 8.164931 7.562990 9.174955 8.304662 0.000000 7.748666 6.412853 6.328189 8.695765 5.461506 9.652573 5.441621 6.079989 8.236826 8.840791 9.062837 7.439102 9.419007 8.470912 8.794240 9.739621 8.098435 9.057673 8.486106 7.738666 9.463142 8.546047 1.836366 0.000000 8.773018 7.412930 7.234303 9.614960 6.304625 10.543506 6.473730 7.130232 9.295947 9.921216 10.098956 8.498846 10.478045 9.518184 9.774258 10.711626 9.036090 10.015452 9.535956 8.759348 10.495263 9.618912 2.441602 1.094821 0.000000 7.790274 6.535232 6.684203 9.015002 5.932908 10.019678 5.395057 5.777334 8.081906 8.655416 8.902084 7.123099 9.000165 7.998964 8.254624 9.138422 7.488069 8.612213 7.898005 7.064493 8.818564 8.026560 2.429452 1.093756 1.786532 0.000000 7.551082 6.242693 6.076427 8.361038 5.230618 9.278434 5.409541 6.126706 8.113955 8.616992 9.019358 7.427017 9.406968 8.511821 9.020591 9.966458 8.413849 9.325976 8.443871 7.747111 9.449233 8.363204 2.431531 1.093633 1.786677 1.778110 0.000000 7.755793 6.437989 6.397773 8.754897 5.556731 9.720155 5.442046 6.047662 8.203253 9.076004 8.738114 7.388211 9.324554 8.387072 8.267700 9.241643 7.509593 8.244758 8.828423 8.163617 9.745000 9.174765 1.836474 2.903270 3.046405 3.122627 3.867791 0.000000 8.780154 7.435065 7.295308 9.669121 6.386823 10.606121 6.474100 7.102525 9.267458 10.122416 9.821134 8.455074 10.395245 9.444778 9.321171 10.277469 8.531928 9.316779 9.826311 9.117898 10.736344 10.156105 2.441860 3.042401 2.779535 3.369486 4.045341 1.094869 0.000000 7.568299 6.289538 6.197146 8.464306 5.393765 9.395586 5.416085 6.081437 8.064740 9.013863 8.486748 7.350937 9.259882 8.383179 8.175736 9.168247 7.477827 8.008902 9.006651 8.437192 9.914171 9.395435 2.431556 3.867408 4.046043 4.140534 4.740274 1.093655 1.786550 0.000000 7.791705 6.554895 6.746197 9.067423 6.017716 10.080285 5.390338 5.737590 8.041282 8.893755 8.559586 7.063568 8.894054 7.903367 7.676380 8.591624 6.831114 7.732150 8.266074 7.531032 9.120770 8.698972 2.430255 3.128167 3.382654 2.952481 4.143589 1.093741 1.786389 1.777849 0.000000 7.367642 5.952375 5.320735 7.626426 4.253375 8.437179 5.474274 6.595995 8.264905 9.027797 8.941218 7.872904 9.970717 9.186645 9.495429 10.558253 8.978836 9.436493 9.632558 9.133661 10.681379 9.668573 1.836301 2.907339 3.045559 3.869284 3.137359 2.906917 3.049532 3.131875 3.869724 0.000000 7.155695 5.762610 4.998009 7.221247 3.924699 7.981557 5.447193 6.653594 8.147786 8.817414 8.899460 7.874872 9.975368 9.243295 9.723804 10.788585 9.285535 9.706544 9.622282 9.171673 10.697453 9.534044 2.430589 3.132184 3.378032 4.149265 2.968562 3.869862 4.048600 4.148956 4.740067 1.093787 0.000000 7.157089 5.776458 5.048438 7.261283 4.002191 8.028043 5.444621 6.633019 8.123919 8.959508 8.695136 7.842758 9.918152 9.193837 9.434348 10.514634 8.975331 9.249723 9.806846 9.392642 10.849124 9.883063 2.430504 3.870269 4.046523 4.739334 4.152716 3.133565 3.386666 2.964555 4.148866 1.093793 1.778171 0.000000 8.453763 7.036667 6.412713 8.704552 5.341818 9.494995 6.500458 7.556391 9.320050 10.081701 9.994544 8.864870 10.955383 10.133239 10.381994 11.428614 9.798627 10.343401 10.526752 9.962366 11.559878 10.587754 2.442518 3.049785 2.782488 4.047609 3.389895 3.047692 2.784844 3.380160 4.048579 1.094872 1.786163 1.786520 0.000000 4.405821 3.065234 3.264574 5.591320 2.688748 6.628909 2.084927 3.060567 4.959680 5.737394 5.684339 4.367570 6.457391 5.650574 6.048773 7.110759 5.623976 6.086530 6.139943 5.728572 7.188234 6.239015 2.356672 3.520926 4.487451 3.653366 3.658418 3.523992 4.489847 3.667760 3.652550 3.538591 3.678731 3.678259 4.501318 0.000000 2.808305 2.442980 1.382907 1.405414 2.144913 2.161880 3.760957 4.946388 4.295537 4.788761 4.776913 5.162642 6.710379 6.613907 7.490788 8.463150 7.758704 7.185175 7.468084 7.735366 8.443163 7.145955 6.356851 7.552161 8.414223 7.979253 7.222338 7.633985 8.487970 7.363655 8.052906 6.286754 5.858908 5.919898 7.352929 4.631562 0.000000 3.893665 3.427147 2.145068 2.163587 2.474956 2.489411 4.636795 5.911384 5.380912 5.852894 5.840081 6.219630 7.795700 7.685254 8.536109 9.522753 8.763479 8.208846 8.515608 8.742234 9.504479 8.173576 6.558384 7.761385 8.532277 8.318079 7.391909 7.869025 8.630288 7.576374 8.415535 6.177631 5.668928 5.755556 7.190503 5.152439 1.085391 0.000000 1.396720 2.442595 2.796753 1.392130 3.882378 2.148473 3.760834 4.297444 2.506762 2.775180 2.788734 3.840468 4.791527 5.013568 6.019659 6.829279 6.579344 5.718839 5.963585 6.524627 6.780099 5.619776 7.684922 8.779682 9.771154 8.931293 8.502637 8.806152 9.795871 8.551672 8.951891 8.090616 7.777954 7.792752 9.185276 5.499184 2.428231 3.409423 0.000000 2.151945 3.425172 3.883460 2.153701 4.969091 2.476047 4.633673 4.926321 2.713270 2.690326 2.723492 4.188346 4.647668 5.101254 6.128820 6.805327 6.837071 5.811940 6.052467 6.764082 6.736904 5.676318 8.719793 9.784434 10.793467 9.883086 9.502486 9.799458 10.808258 9.532549 9.892175 9.171763 8.861272 8.867936 10.266602 6.488295 3.413391 4.306920 1.086718 0.000000 4.416506 3.859554 5.009494 6.601432 5.084619 7.673323 2.517520 1.518822 3.915963 4.532261 4.529809 2.549509 4.162184 3.113915 3.322746 4.254945 2.732569 3.778310 3.377435 2.803039 4.297611 3.859245 4.967095 5.503942 6.507917 4.968137 5.718232 5.458681 6.468366 5.654851 4.912857 6.560123 6.764353 6.739988 7.385107 3.178866 6.264405 7.153380 5.812621 6.437345 0.000000 4.866823 4.134842 5.121094 6.893555 5.046764 7.968354 2.763862 2.156348 4.547625 5.045596 5.317862 3.288926 4.949815 3.920196 4.315893 5.180773 3.712175 4.848530 3.849105 3.114751 4.800003 4.130731 4.469568 4.700081 5.725210 4.109501 4.832876 5.157887 6.087733 5.550224 4.630867 6.109189 6.240710 6.456782 6.881490 2.930226 6.420708 7.232892 6.230305 6.927283 1.095492 0.000000 4.997501 4.687439 5.936693 7.313340 6.103286 8.359135 3.457977 2.193662 4.194283 4.663946 4.703488 2.711613 3.792008 2.695097 2.737360 3.498448 2.044283 3.444968 2.707728 2.001097 3.475302 3.404815 5.950516 6.342451 7.320565 5.684003 6.566733 6.315495 7.294628 6.532446 5.649424 7.598024 7.813451 7.798314 8.386309 4.260706 7.126297 8.065857 6.378326 6.861662 1.086458 1.760197 0.000000 4.891393 4.196714 5.214322 6.956274 5.161903 8.031298 2.828469 2.159135 4.517242 5.291542 4.976122 3.234903 4.827912 3.806493 3.626364 4.580222 2.875129 3.866916 4.286864 3.722189 5.117520 4.877143 4.560245 5.299299 6.218749 4.784455 5.707064 4.727820 5.757460 4.826506 4.126790 6.186028 6.558502 6.283587 6.957293 3.028897 6.509069 7.335312 6.263776 6.941814 1.096171 1.764919 1.762946 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3796137 0.1613683 0.1203200</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 358 358 358 358 358 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.93143413030</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1139.93143413</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.044523854539e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.028304651296e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.134591414111e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep R1 ints in memory in canonical form, NReq=1744654004.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      423383 IEndB=      423383 NGot=  5502926848 MDV=  3782386935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3782386935 LenY=  3782254725</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  58653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 centers per pass.</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="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</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">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 5502926062 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep R1 ints in memory in canonical form, NReq=1744676259.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.14D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 133 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 4.43D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 3.63D-01 8.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.00D-03 5.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.63D-06 2.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.56D-09 4.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.21D-12 1.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 2.10D-14 1.00D-09 XBig12= 1.41D-15 5.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 757 with 135 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 327.45 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="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">397.752 5.386 385.376 -3.137 2.285 199.209</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">441.989 11.882 447.067 -4.111 2.748 240.416</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6082.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-09-29T10:10:48.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-10.22720 -10.22436 -10.22251 -10.21798 -10.21730 -10.21315 -10.21177 -10.20160 -10.20159 -10.20158 -10.18970 -10.18762 -10.18687 -6.60667 -4.76822 -4.76820 -4.76576 -4.17849 -2.36629 -2.34643 -2.34448 -0.90882 -0.86859 -0.81797 -0.80746 -0.79857 -0.78021 -0.75210 -0.72037 -0.72019 -0.70836 -0.70341 -0.66355 -0.63711 -0.62518 -0.59501 -0.57600 -0.54317 -0.51536 -0.51064 -0.48336 -0.47634 -0.47351 -0.46966 -0.46421 -0.45530 -0.45519 -0.44271 -0.44021 -0.43679 -0.42892 -0.42889 -0.42529 -0.42098 -0.41482 -0.41143 -0.40156 -0.39722 -0.39382 -0.38609 -0.37329 -0.37210 -0.36975 -0.36475 -0.34944 -0.34838 -0.34336 -0.32754 -0.31953 -0.31755 -0.31187 -0.28670 -0.27839 -0.27309 -0.27158</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="262">-0.13355 -0.03890 -0.03570 -0.02229 -0.02216 -0.01441 0.01778 0.03662 0.04405 0.04692 0.05450 0.07482 0.08641 0.08929 0.09110 0.09599 0.09933 0.10252 0.11086 0.11561 0.11675 0.12316 0.13312 0.13557 0.14090 0.14571 0.14795 0.15187 0.15628 0.16060 0.16283 0.17044 0.17195 0.17660 0.17832 0.18191 0.18563 0.18827 0.19169 0.19367 0.20328 0.20657 0.21963 0.22786 0.23703 0.24081 0.24570 0.24956 0.25456 0.25800 0.27166 0.28464 0.29748 0.30237 0.32386 0.33068 0.34762 0.35386 0.38385 0.39323 0.39657 0.44561 0.45721 0.46226 0.47354 0.48489 0.49437 0.49519 0.50797 0.51410 0.52036 0.52312 0.52630 0.54354 0.54794 0.55627 0.58310 0.58603 0.59452 0.59569 0.60427 0.61220 0.61318 0.62154 0.62552 0.62723 0.64408 0.64700 0.65491 0.66014 0.67481 0.67820 0.68195 0.68585 0.69478 0.70001 0.70114 0.71853 0.72083 0.72636 0.73567 0.74654 0.77501 0.77835 0.78629 0.79298 0.80119 0.80747 0.80857 0.81422 0.82215 0.82606 0.83642 0.84044 0.85898 0.86251 0.86530 0.86847 0.87881 0.87966 0.88615 0.89230 0.89730 0.90023 0.90390 0.90673 0.90849 0.91925 0.92081 0.92491 0.93333 0.93530 0.95108 0.96009 0.97016 0.97380 0.98044 0.99524 1.00809 1.01558 1.02138 1.02428 1.02847 1.03618 1.04519 1.05371 1.07645 1.11616 1.12366 1.13116 1.14109 1.15896 1.17618 1.19355 1.20129 1.21354 1.22152 1.23031 1.26769 1.31653 1.32677 1.33856 1.34265 1.36178 1.37076 1.38959 1.40032 1.41291 1.42223 1.42932 1.44144 1.45031 1.46597 1.47395 1.49626 1.55833 1.60095 1.62270 1.66820 1.68016 1.68473 1.69652 1.70603 1.72838 1.73406 1.75867 1.76859 1.77886 1.78941 1.80047 1.80474 1.83523 1.84846 1.86103 1.87589 1.88309 1.88558 1.90162 1.91409 1.92433 1.93369 1.96646 1.99001 2.01138 2.02359 2.03574 2.06016 2.08192 2.08774 2.09042 2.11140 2.12652 2.14705 2.16704 2.18484 2.18949 2.20562 2.20773 2.21068 2.22063 2.22944 2.23292 2.23996 2.24185 2.24241 2.24685 2.25664 2.25988 2.26396 2.26819 2.28221 2.30340 2.34025 2.35096 2.37335 2.40246 2.41365 2.45880 2.47225 2.52629 2.55316 2.60102 2.61316 2.62584 2.62738 2.68252 2.70255 2.71593 2.73388 2.76651 2.79855 2.83156 2.84105 2.90317 2.97103 3.07292 3.25856 3.40134 43.62394 43.71667 43.98475 87.91066</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.166841 0.089912 -0.174174 -0.116344 0.205934 0.174197 -0.155035 0.083368 -0.491879 0.234260 0.235507 0.181564 0.164760 -0.168599 -0.456246 0.166522 0.167279 0.162709 -0.456763 0.168656 0.167489 0.163216 0.647569 -0.654558 0.204715 0.215745 0.217132 -0.655072 0.204490 0.217030 0.215882 -0.655851 0.216088 0.216137 0.203816 -0.145989 -0.146218 0.168791 -0.183106 0.166040 -0.555865 0.211512 0.168401 0.210140</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="19">1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C C C C C C C P C C C Au C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.166841 0.089912 0.031760 0.057853 -0.155035 0.083368 -0.022112 0.181564 -0.003839 0.040264 0.042597 0.647569 -0.016966 -0.017671 -0.019811 -0.145989 0.022573 -0.017066 0.034187</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.51918959e-02 -1.51532100e-01 -6.05816510e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.97751622e+02 5.38560618e+00 3.85375939e+02 -3.13728228e+00 2.28452756e+00 1.99208583e+02</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">-3.1578 -0.0009 -0.0008 -0.0005 5.9089 8.0666 23.8406 39.0290 40.4174</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">23.6027 38.8774 40.2631 51.2545 63.2766 76.7610 105.3553 112.5955 132.4349 152.6539 167.7079 170.9041 182.9364 201.0054 202.3823 208.8619 215.0960 219.2116 223.2398 239.7078 248.5418 252.2140 268.9079 298.3156 341.6310 343.7808 348.4813 412.1236 428.7408 444.3420 450.8410 468.6508 574.8008 596.3769 629.2659 635.9872 667.2550 689.0482 724.0380 741.9770 743.6541 745.9063 792.5503 814.7057 822.8175 871.1589 884.5212 885.4672 897.1402 926.7647 928.6922 959.3609 981.4572 988.3763 988.6597 990.8026 997.5366 1018.3916 1031.0856 1056.9402 1065.3395 1066.3780 1121.4207 1126.4855 1151.7614 1180.8757 1201.2798 1215.4893 1237.5148 1240.1594 1271.8913 1296.9779 1352.9400 1353.5008 1367.7614 1371.4990 1372.8338 1382.6355 1389.5118 1417.3307 1429.2263 1429.9126 1441.7981 1454.3406 1476.6173 1478.2908 1478.5467 1485.4283 1488.1091 1490.2620 1496.5078 1506.3698 1507.7201 1515.2447 1517.4139 1530.1918 1533.0802 1536.0096 1573.6479 1609.5281 1654.1837 3005.5248 3022.8339 3048.3267 3058.6247 3059.7874 3062.2142 3062.8499 3062.9181 3063.3644 3108.4325 3123.5705 3125.6922 3148.5314 3149.1342 3149.2390 3149.3592 3153.2304 3157.0583 3157.9508 3159.1216 3195.7017 3200.1030 3211.9239 3212.9246 3225.8553</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.2116 3.9208 4.3675 2.9439 3.4011 3.0172 2.4113 4.5822 5.1584 3.0969 1.5547 3.2897 3.3441 1.1872 1.0723 1.2245 1.0770 1.8457 1.1388 4.1943 2.5868 2.4583 2.4745 1.8407 3.4060 3.3574 3.2355 4.1828 2.9457 2.7077 3.4079 3.6948 3.4328 4.6237 3.8111 4.9776 4.1038 4.0110 2.6636 4.2358 4.1797 4.0423 1.5331 4.7282 1.1603 1.6080 1.2384 1.2858 2.8222 4.1932 2.2289 1.2337 1.3634 1.3864 1.4152 1.3946 1.4534 1.3387 2.1035 1.9766 1.5405 2.0678 2.4706 2.2087 1.9556 1.9500 1.2046 1.7034 1.9594 1.1437 3.9241 1.7875 1.2076 1.2086 4.2439 1.1990 1.2637 4.3051 1.3101 1.7935 1.3109 1.2383 1.3605 1.2455 1.0527 1.0480 1.0481 1.0482 1.0480 2.1531 1.0435 1.1089 1.0569 1.0486 2.8674 1.0760 1.0484 1.0638 3.5615 5.3171 5.5404 1.0632 1.0942 1.0830 1.0440 1.0369 1.0329 1.0339 1.0387 1.0330 1.1014 1.1033 1.1032 1.1047 1.1046 1.1010 1.1042 1.1000 1.1043 1.1042 1.1034 1.0885 1.0894 1.0908 1.0927 1.0974</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0011 0.0035 0.0042 0.0046 0.0080 0.0105 0.0158 0.0342 0.0533 0.0425 0.0258 0.0566 0.0659 0.0283 0.0259 0.0315 0.0294 0.0523 0.0334 0.1420 0.0941 0.0921 0.1054 0.0965 0.2342 0.2338 0.2315 0.4186 0.3190 0.3150 0.4081 0.4781 0.6682 0.9689 0.8891 1.1862 1.0765 1.1220 0.8227 1.3739 1.3619 1.3251 0.5674 1.8490 0.4628 0.7190 0.5709 0.5940 1.3383 2.1220 1.1326 0.6690 0.7738 0.7980 0.8150 0.8067 0.8521 0.8180 1.3176 1.3010 1.0301 1.3854 1.8306 1.6513 1.5284 1.6021 1.0242 1.4828 1.7680 1.0364 3.7402 1.7716 1.3024 1.3045 4.6778 1.3288 1.4033 4.8490 1.4904 2.1227 1.5777 1.4917 1.6663 1.5522 1.3524 1.3494 1.3499 1.3627 1.3673 2.8173 1.3769 1.4825 1.4156 1.4185 3.8900 1.4844 1.4518 1.4788 5.1963 8.1156 8.9321 5.6584 5.8910 5.9292 5.7547 5.7198 5.7065 5.7147 5.7416 5.7112 6.2700 6.3421 6.3502 6.4520 6.4543 6.4333 6.4528 6.4441 6.4849 6.4878 6.4878 6.5497 6.5732 6.6301 6.6456 6.7281</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">1.8515 1.5744 2.2629 0.0740 0.2172 0.0482 0.0838 0.1697 0.0139 0.9677 1.4506 0.3313 0.2314 0.0184 0.0019 0.1515 0.1077 9.4860 0.7644 0.7355 0.6637 0.4150 1.7824 0.2048 1.2899 4.9639 6.0591 7.4356 6.5126 4.0975 0.3576 0.8464 0.5262 1.4417 1.1286 6.9671 10.1926 8.8499 8.6272 13.9054 11.1187 7.1127 47.6955 9.3477 0.0478 0.4642 5.6205 3.8484 10.2468 33.5687 2.2224 2.7935 0.8621 42.5246 0.0207 75.4406 263.5296 0.5454 37.4616 92.6644 0.9581 4.3637 3.9154 49.1109 40.0573 6.0533 33.6904 19.6240 20.0092 2.2886 119.0992 18.0685 9.2469 6.5250 436.0820 0.4380 2.2721 110.8708 71.5913 26.6539 24.7958 12.8370 34.3117 4.4086 0.1880 0.0677 0.1035 18.0258 20.5085 112.0736 9.6712 14.9291 3.6760 0.4643 34.6026 20.1862 14.6992 15.8391 355.3810 135.8080 94.8279 4.8993 0.1164 24.0929 17.3688 37.9706 8.4093 13.2182 30.1381 3.6761 11.0140 27.0192 37.5234 3.0351 1.1060 29.1792 11.9807 43.1857 3.8119 4.6207 0.2335 7.5881 0.4033 31.1058 20.2812 31.5353</array>
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      </module>
   </module>
</module>
