<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231539</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</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:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</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=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.54049"
                        y3="-0.57892"
                        z3="-0.58827"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.54152"
                        y3="0.57777"
                        z3="-0.58977"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.52699"
                        y3="-1.5178"
                        z3="-0.55651"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.53239"
                        y3="1.52129"
                        z3="-0.55621"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.7603"
                        y3="-0.77271"
                        z3="-1.45078"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.76155"
                        y3="0.76685"
                        z3="-1.4530"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.57981"
                        y3="-2.80662"
                        z3="-1.33351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.59062"
                        y3="2.81073"
                        z3="-1.33181"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.95823"
                        y3="-2.2246"
                        z3="-1.90549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.96586"
                        y3="2.21831"
                        z3="-1.90627"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.64382"
                        y3="-2.80326"
                        z3="-2.43746"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.65376"
                        y3="2.80365"
                        z3="-2.43658"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.23402"
                        y3="-0.16639"
                        z3="1.01733"/>
                  <atom elementType="C"
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                        x3="1.23439"
                        y3="0.17415"
                        z3="1.01711"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.00004"
                        y3="0.00614"
                        z3="1.86711"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.41738"
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                        z3="0.19068"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.41343"
                        y3="-0.62846"
                        z3="0.18798"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.26434"
                        y3="0.83758"
                        z3="0.99351"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.26009"
                        y3="-0.83449"
                        z3="0.99153"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.37369"
                        y3="-1.30271"
                        z3="0.25751"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.37868"
                        y3="1.31063"
                        z3="0.25841"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.43271"
                        y3="1.63936"
                        z3="0.17969"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.42402"
                        y3="-1.64549"
                        z3="0.17506"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.15755"
                        y3="2.04565"
                        z3="1.75372"/>
                  <atom elementType="C"
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                        x3="2.14836"
                        y3="-2.04275"
                        z3="1.75073"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.3023"
                        y3="2.7881"
                        z3="0.91845"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.28887"
                        y3="-2.79437"
                        z3="0.91275"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.14452"
                        y3="2.99714"
                        z3="1.7196"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.13087"
                        y3="-2.99878"
                        z3="1.71477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.66974"
                        y3="-0.43583"
                        z3="-0.9113"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.66662"
                        y3="-0.11318"
                        z3="-2.34059"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.66983"
                        y3="0.42517"
                        z3="-0.91458"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.66413"
                        y3="0.10874"
                        z3="-2.34346"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.58651"
                        y3="-3.02224"
                        z3="-1.77831"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.77923"
                        y3="-3.63651"
                        z3="-0.62198"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.5980"
                        y3="3.03147"
                        z3="-1.7756"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.79447"
                        y3="3.63887"
                        z3="-0.6195"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.74366"
                        y3="-2.2729"
                        z3="-2.68172"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.32301"
                        y3="-2.83672"
                        z3="-1.05769"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.75091"
                        y3="2.26381"
                        z3="-2.68306"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.33414"
                        y3="2.82779"
                        z3="-1.05808"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.28939"
                        y3="-2.20363"
                        z3="-3.29857"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.79838"
                        y3="-3.82916"
                        z3="-2.81862"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.29588"
                        y3="2.20661"
                        z3="-3.29808"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.81278"
                        y3="3.82923"
                        z3="-2.81674"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.09591"
                        y3="0.88267"
                        z3="2.54837"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.09537"
                        y3="-0.86688"
                        z3="2.55291"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.58772"
                        y3="-2.05906"
                        z3="0.25732"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.59621"
                        y3="2.07054"
                        z3="0.25955"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.32289"
                        y3="1.48346"
                        z3="-0.42926"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.31438"
                        y3="-1.49313"
                        z3="-0.43451"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.2651"
                        y3="2.19299"
                        z3="2.36701"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.2559"
                        y3="-2.18649"
                        z3="2.36483"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.0768"
                        y3="3.55272"
                        z3="0.90467"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.05977"
                        y3="-3.5626"
                        z3="0.89749"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.06103"
                        y3="3.91499"
                        z3="2.29735"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.04366"
                        y3="-3.91678"
                        z3="2.29174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
               </bondArray>
               <formula concise="C29H28"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.31029999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H28/c1-3-11-24-20(9-1)17-22(26-13-5-7-15-28(24)26)19-23-18-21-10-2-4-12-25(21)29-16-8-6-14-27(23)29/h5-8,13-18H,1-4,9-12,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,28,29,26,27,7,8,5,6,24,25,22,23,20,21,15,3,4,13,14,1,2,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3/rA:57C3C3C3C3CCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;;;s13s14;s1;s2;s13s16;s14s17;s3s13;s4s14;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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-25498.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">chk=000231539.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-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=3,19=2,28=1,40=-1,79=1/1,7</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">000231539</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 5 16 4 6 17 7 20 8 21 9 30 31 10 32 33 11 34 35 12 36 37 11 38 39 12 40 41 42 43 44 45 15 18 20 15 19 21 46 47 18 22 19 23 24 25 48 49 26 50 27 51 28 52 29 53 28 54 29 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.3819 1.5065 1.4409 1.3819 1.5065 1.4409 1.5059 1.4279 1.5059 1.4279 1.5343 1.1098 1.1115 1.5343 1.1098 1.1115 1.5332 1.1095 1.1112 1.5332 1.1095 1.1112 1.5315 1.1053 1.1075 1.5315 1.1053 1.1075 1.1076 1.1053 1.1076 1.1053 1.5082 1.4388 1.3741 1.5082 1.4388 1.3741 1.1143 1.1143 1.4207 1.4338 1.4207 1.4338 1.4313 1.4313 1.0908 1.0908 1.372 1.0897 1.372 1.0897 1.3714 1.0928 1.3714 1.0928 1.4234 1.0884 1.4234 1.0884 1.0878 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">3 3 5 4 4 6 1 1 7 2 2 8 1 1 1 9 9 30 2 2 2 10 10 32 3 3 3 11 11 34 4 4 4 12 12 36 5 5 5 11 11 38 6 6 6 12 12 40 7 7 7 9 9 42 8 8 8 10 10 44 15 15 18 15 15 19 13 13 13 14 14 46 1 1 18 2 2 19 13 13 16 14 14 17 3 3 13 4 4 14 16 16 26 17 17 27 18 18 28 19 19 29 22 22 28 23 23 29 24 24 26 25 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">5 16 16 6 17 17 7 20 20 8 21 21 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 12 40 41 40 41 41 9 42 43 42 43 43 10 44 45 44 45 45 18 20 20 19 21 21 14 46 47 46 47 47 18 22 22 19 23 23 16 24 24 17 25 25 13 48 48 14 49 49 26 50 50 27 51 51 28 52 52 29 53 53 28 54 54 29 55 55 26 56 56 27 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">121.3064 119.5729 119.1014 121.3064 119.5735 119.1007 122.9494 120.2063 116.8336 122.9492 120.2064 116.8338 113.3203 110.2533 108.2859 109.0028 109.5801 106.1474 113.3205 110.2533 108.2859 109.0026 109.58 106.1475 113.2028 109.9854 108.3665 109.4547 109.7634 105.7975 113.2026 109.9862 108.3661 109.4541 109.763 105.7983 110.4741 109.9461 109.7951 110.4514 109.8624 106.224 110.4741 109.9461 109.795 110.4514 109.8625 106.2239 110.2625 109.8101 110.0785 109.8858 110.5163 106.2093 110.2623 109.8102 110.0785 109.8859 110.5163 106.2093 121.025 119.2973 119.6777 121.0263 119.2939 119.6797 111.3999 111.3514 109.0997 109.1093 111.3506 104.3236 119.9244 121.753 118.3224 119.9238 121.7539 118.322 119.153 121.7844 119.0622 119.1526 121.7828 119.0643 121.4592 118.5172 120.0189 121.4576 118.5166 120.0212 121.3126 118.7987 119.8886 121.312 118.7992 119.8886 121.2444 118.2148 120.5408 121.2421 118.2186 120.5393 120.2217 120.9125 118.8657 120.2221 120.9123 118.8656 119.8362 121.1317 119.032 119.8372 121.131 119.0318</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="178">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">5 5 16 16 3 3 3 16 16 16 3 3 5 5 6 6 17 17 4 4 4 17 17 17 4 4 6 6 1 1 1 20 20 20 1 1 7 7 2 2 2 21 21 21 2 2 8 8 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 18 18 18 20 20 20 15 15 20 20 15 15 18 18 19 19 19 21 21 21 15 15 21 21 15 15 19 19 1 1 22 22 1 1 18 18 2 2 23 23 2 2 19 19 13 13 16 16 14 14 17 17 16 16 50 50 17 17 51 51 18 18 52 52 19 19 53 53 22 22 54 54 23 23 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">3 3 3 3 5 5 5 5 5 5 16 16 16 16 4 4 4 4 6 6 6 6 6 6 17 17 17 17 7 7 7 7 7 7 20 20 20 20 8 8 8 8 8 8 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 20 20 20 20 15 15 15 15 15 15 19 19 19 19 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">7 20 7 20 9 30 31 9 30 31 18 22 18 22 8 21 8 21 10 32 33 10 32 33 19 23 19 23 11 34 35 11 34 35 13 48 13 48 12 36 37 12 36 37 14 49 14 49 11 38 39 11 38 39 11 38 39 12 40 41 12 40 41 12 40 41 9 42 43 9 42 43 9 42 43 10 44 45 10 44 45 10 44 45 7 42 43 7 42 43 7 42 43 8 44 45 8 44 45 8 44 45 14 46 47 14 46 47 16 24 16 24 3 48 3 48 13 46 47 13 46 47 17 25 17 25 4 49 4 49 13 24 13 24 26 50 26 50 14 25 14 25 27 51 27 51 28 52 28 52 29 53 29 53 28 54 28 54 29 55 29 55 26 56 26 56 27 57 27 57 24 56 24 56 25 57 25 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">-1.9719 179.2539 179.644 0.8698 17.7593 140.2399 -104.03 -163.8492 -41.3685 74.3616 -0.5709 179.2269 -178.9908 0.8069 -1.9741 179.25 179.641 0.8651 17.7599 140.2404 -104.0295 -163.8478 -41.3673 74.3629 -0.5742 179.2233 -178.9949 0.8026 16.0322 138.8172 -105.9703 -165.155 -42.37 72.8425 -0.4353 -179.6491 -179.2826 1.5036 16.0347 138.8194 -105.9669 -165.1508 -42.3662 72.8475 -0.4291 -179.6426 -179.278 1.5086 -47.0721 -169.2312 74.2489 -170.2441 67.5968 -48.9231 73.9906 -48.1685 -164.6884 -47.0716 -169.2307 74.2496 -170.2436 67.5973 -48.9224 73.9912 -48.1679 -164.6876 -45.0699 76.1534 -167.2584 -168.1486 -46.9253 69.6629 76.1483 -162.6285 -46.0403 -45.0712 76.1521 -167.2597 -168.1504 -46.927 69.6612 76.146 -162.6307 -46.0424 61.3054 -59.8727 -176.7646 -176.8328 61.989 -54.9028 -59.9757 178.8462 61.9543 61.3053 -59.8729 -176.7647 -176.833 61.9888 -54.903 -59.9759 178.8459 61.9541 -112.942 9.1122 123.7241 67.1822 -170.7635 -56.1517 -179.2729 0.9319 0.6024 -179.1928 179.5629 -1.2349 -0.3145 178.8877 -112.4747 124.1838 9.5667 67.6244 -55.7171 -170.3342 -179.3067 0.8965 0.5938 -179.2029 179.5883 -1.2099 -0.3139 178.8879 -0.1653 179.6355 -179.9699 -0.1691 -179.5856 0.5225 0.2152 -179.6767 -0.1553 179.647 -179.9597 -0.1574 -179.5896 0.5185 0.211 -179.6808 179.7967 -0.2462 0.0014 179.9585 179.7873 -0.2631 -0.0096 179.94 -0.0896 179.9512 179.8012 -0.158 -0.094 179.9496 179.7966 -0.1597 0.1279 -179.9419 -179.8281 0.102 0.1304 -179.9416 -179.8181 0.1099 -0.0844 179.984 179.8756 -0.056 -0.079 179.9914 179.8782 -0.0514</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="178">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-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">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26565 NPrTT= 135114 LenC2= 22266 LenP2D= 67513.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 346 RedAO= T EigKep= 1.33D-04 NBF= 346</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</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 9 out of a maximum of 342</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="165">0.00163 0.00342 0.00528 0.00621 0.00627 0.00659 0.00983 0.01151 0.01251 0.01273 0.01434 0.01440 0.01482 0.01544 0.01650 0.01660 0.01676 0.01692 0.01699 0.01768 0.01922 0.01941 0.01945 0.01952 0.02003 0.02045 0.02059 0.02068 0.02108 0.02110 0.02118 0.02124 0.02169 0.02171 0.02279 0.02283 0.02736 0.02739 0.03014 0.03057 0.04045 0.04049 0.04287 0.04291 0.04827 0.04923 0.04924 0.05295 0.05311 0.05749 0.05751 0.06015 0.06035 0.06397 0.07213 0.07230 0.07779 0.07780 0.07994 0.08011 0.09234 0.09363 0.09470 0.09496 0.09576 0.09638 0.10140 0.11248 0.11663 0.12141 0.12151 0.13455 0.15502 0.15962 0.15992 0.15999 0.16000 0.16000 0.16000 0.16014 0.16050 0.16152 0.18502 0.18503 0.19191 0.19574 0.21881 0.22000 0.22010 0.22568 0.23013 0.23497 0.23587 0.24321 0.24384 0.24575 0.24597 0.24990 0.24996 0.25008 0.25119 0.26134 0.28018 0.28026 0.28225 0.28320 0.28459 0.28512 0.29803 0.31009 0.31048 0.31434 0.31493 0.31533 0.32139 0.32248 0.32433 0.32438 0.32469 0.32473 0.32502 0.32623 0.32635 0.32654 0.32668 0.32860 0.32866 0.32868 0.32920 0.33098 0.33102 0.33105 0.33122 0.34505 0.34694 0.34725 0.34824 0.34858 0.34966 0.34994 0.35024 0.35072 0.35121 0.36895 0.36976 0.38191 0.38593 0.38686 0.39095 0.39314 0.40405 0.40920 0.41090 0.41254 0.41948 0.43073 0.45191 0.45504 0.48448 0.48625 0.48999 0.49099 0.49595 0.50056 0.50176</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17928136D-08.</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">0.00149844 0.00000064</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="354">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</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">0.000023 0.000004 0.005832 0.001498</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</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">-3.518011e-08</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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 5 16 4 6 17 7 20 8 21 9 30 31 10 32 33 11 34 35 12 36 37 11 38 39 12 40 41 42 43 44 45 15 18 20 15 19 21 46 47 18 22 19 23 24 25 48 49 26 50 27 51 28 52 29 53 28 54 29 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4055 1.5288 1.4474 1.4055 1.5288 1.4474 1.5266 1.4303 1.5266 1.4303 1.5454 1.1075 1.111 1.5454 1.1075 1.111 1.5421 1.1072 1.1109 1.5421 1.1072 1.1109 1.5421 1.1065 1.1087 1.5421 1.1065 1.1087 1.1085 1.1064 1.1085 1.1064 1.5334 1.4469 1.3963 1.5334 1.4469 1.3963 1.1026 1.1027 1.4554 1.4372 1.4554 1.4372 1.4368 1.4368 1.0981 1.0981 1.3965 1.0941 1.3965 1.0941 1.3964 1.0946 1.3964 1.0946 1.4269 1.0958 1.4269 1.0958 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">3 3 5 4 4 6 1 1 7 2 2 8 1 1 1 9 9 30 2 2 2 10 10 32 3 3 3 11 11 34 4 4 4 12 12 36 5 5 5 11 11 38 6 6 6 12 12 40 7 7 7 9 9 42 8 8 8 10 10 44 15 15 18 15 15 19 13 13 13 14 14 46 1 1 18 2 2 19 13 13 16 14 14 17 3 3 13 4 4 14 16 16 26 17 17 27 18 18 28 19 19 29 22 22 28 23 23 29 24 24 26 25 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">5 16 16 6 17 17 7 20 20 8 21 21 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 12 40 41 40 41 41 9 42 43 42 43 43 10 44 45 44 45 45 18 20 20 19 21 21 14 46 47 46 47 47 18 22 22 19 23 23 16 24 24 17 25 25 13 48 48 14 49 49 26 50 50 27 51 51 28 52 52 29 53 53 28 54 54 29 55 55 26 56 56 27 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">121.0993 118.9587 119.9369 121.1003 118.959 119.9357 122.298 119.7193 117.9827 122.2976 119.7192 117.9832 113.7353 109.8031 109.0277 108.9315 109.166 105.8785 113.7356 109.8031 109.0267 108.9317 109.167 105.878 112.9133 109.126 109.0731 110.5894 108.9435 105.9482 112.9123 109.1266 109.0733 110.5895 108.9429 105.949 110.8072 109.49 109.6363 110.9822 108.8433 106.9969 110.8096 109.4894 109.6353 110.9819 108.8434 106.9962 109.386 109.879 110.1118 109.3935 110.8058 107.2366 109.3866 109.8783 110.1118 109.3948 110.8049 107.2363 122.832 118.7771 118.3791 122.8364 118.7723 118.3795 113.2099 110.5285 108.4707 108.4641 110.5336 105.3481 120.6592 121.102 118.2378 120.6591 121.1018 118.2381 118.9587 122.6441 118.3964 118.9587 122.6438 118.3968 123.2959 117.8576 118.8411 123.2958 117.8588 118.84 121.8077 119.2909 118.9003 121.8072 119.2904 118.9013 121.7778 119.5408 118.6814 121.7772 119.5394 118.6834 119.9272 120.165 119.9078 119.9276 120.1649 119.9075 119.8524 120.1666 119.9809 119.8524 120.167 119.9805</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="177">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="177">5 5 16 16 3 3 3 16 16 16 3 3 5 5 6 6 17 17 4 4 4 17 17 17 4 4 6 6 1 1 1 20 20 20 1 1 7 7 2 2 2 21 21 21 2 2 8 8 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 18 18 18 20 20 20 15 15 20 20 15 15 18 18 19 19 19 21 21 21 15 15 21 21 15 15 19 19 1 1 22 22 1 1 18 18 2 2 23 23 2 2 19 19 13 13 16 16 14 14 17 17 16 16 50 50 17 17 51 51 18 18 52 52 19 19 53 53 22 22 54 54 23 23 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="177">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="177">3 3 3 3 5 5 5 5 5 5 16 16 16 16 4 4 4 4 6 6 6 6 6 6 17 17 17 17 7 7 7 7 7 7 20 20 20 20 8 8 8 8 8 8 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 20 20 20 20 15 15 15 15 15 15 19 19 19 19 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="177">7 20 7 20 9 30 31 9 30 31 18 22 18 22 8 21 8 21 10 32 33 10 32 33 19 23 19 23 11 34 35 11 34 35 13 48 13 48 12 36 37 12 36 37 14 49 14 49 11 38 39 11 38 39 11 38 39 12 40 41 12 40 41 12 40 41 9 42 43 9 42 43 9 42 43 10 44 45 10 44 45 10 44 45 7 42 43 7 42 43 7 42 43 8 44 45 8 44 45 8 44 45 14 46 47 14 46 47 16 24 16 24 3 48 3 48 13 46 47 13 46 47 17 25 17 25 4 49 4 49 13 24 13 24 26 50 26 50 14 25 14 25 27 51 27 51 28 52 28 52 29 53 29 53 28 54 28 54 29 55 29 55 26 56 26 56 27 57 27 57 24 56 24 56 25 57 25</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="177">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-3.540494"
                                 y3="-0.578917"
                                 z3="-0.588271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.541516"
                                 y3="0.577767"
                                 z3="-0.589765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.526987"
                                 y3="-1.517797"
                                 z3="-0.55651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.532394"
                                 y3="1.521294"
                                 z3="-0.556205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.760303"
                                 y3="-0.772705"
                                 z3="-1.450784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.761553"
                                 y3="0.766845"
                                 z3="-1.453003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.579813"
                                 y3="-2.806619"
                                 z3="-1.333513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.590622"
                                 y3="2.810725"
                                 z3="-1.33181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.958225"
                                 y3="-2.224605"
                                 z3="-1.905487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.965863"
                                 y3="2.218309"
                                 z3="-1.906268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.643824"
                                 y3="-2.803261"
                                 z3="-2.437457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.653755"
                                 y3="2.803645"
                                 z3="-2.436584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.234023"
                                 y3="-0.166394"
                                 z3="1.017328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.234393"
                                 y3="0.174152"
                                 z3="1.017112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.000039"
                                 y3="0.006143"
                                 z3="1.867112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.41738"
                                 y3="0.627046"
                                 z3="0.190677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.413433"
                                 y3="-0.628463"
                                 z3="0.187976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.264338"
                                 y3="0.837579"
                                 z3="0.993508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.260088"
                                 y3="-0.834491"
                                 z3="0.991528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.373687"
                                 y3="-1.302712"
                                 z3="0.257513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.378684"
                                 y3="1.310625"
                                 z3="0.25841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.432711"
                                 y3="1.639359"
                                 z3="0.179689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.424016"
                                 y3="-1.64549"
                                 z3="0.175055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.157548"
                                 y3="2.045647"
                                 z3="1.753721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.148362"
                                 y3="-2.042746"
                                 z3="1.750731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.302298"
                                 y3="2.788103"
                                 z3="0.918449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.288873"
                                 y3="-2.794373"
                                 z3="0.91275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.144517"
                                 y3="2.997136"
                                 z3="1.7196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.130869"
                                 y3="-2.998781"
                                 z3="1.71477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.669738"
                                 y3="-0.435831"
                                 z3="-0.911297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.666617"
                                 y3="-0.113179"
                                 z3="-2.340588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.669827"
                                 y3="0.425167"
                                 z3="-0.914583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.664131"
                                 y3="0.108739"
                                 z3="-2.343456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.586513"
                                 y3="-3.022235"
                                 z3="-1.778307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.779234"
                                 y3="-3.636507"
                                 z3="-0.621979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.598004"
                                 y3="3.031471"
                                 z3="-1.7756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.794472"
                                 y3="3.638872"
                                 z3="-0.619501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.743657"
                                 y3="-2.272896"
                                 z3="-2.681722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.32301"
                                 y3="-2.836722"
                                 z3="-1.057686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.750913"
                                 y3="2.263806"
                                 z3="-2.683059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.334142"
                                 y3="2.827793"
                                 z3="-1.05808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.289394"
                                 y3="-2.203627"
                                 z3="-3.298566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.798382"
                                 y3="-3.829158"
                                 z3="-2.818618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.295882"
                                 y3="2.206613"
                                 z3="-3.298077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.812781"
                                 y3="3.829234"
                                 z3="-2.816738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.095906"
                                 y3="0.88267"
                                 z3="2.548372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.095372"
                                 y3="-0.866878"
                                 z3="2.552908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.587722"
                                 y3="-2.059063"
                                 z3="0.257322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.596213"
                                 y3="2.070542"
                                 z3="0.259554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.322885"
                                 y3="1.483462"
                                 z3="-0.42926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.314381"
                                 y3="-1.493128"
                                 z3="-0.434508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.265096"
                                 y3="2.192992"
                                 z3="2.36701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.255904"
                                 y3="-2.186488"
                                 z3="2.364834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.076798"
                                 y3="3.552722"
                                 z3="0.904668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.059769"
                                 y3="-3.5626"
                                 z3="0.897487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.061033"
                                 y3="3.914993"
                                 z3="2.297352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.043659"
                                 y3="-3.916783"
                                 z3="2.291744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                        </bondArray>
                        <formula concise="C29H28"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.31029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H28/c1-3-11-24-20(9-1)17-22(26-13-5-7-15-28(24)26)19-23-18-21-10-2-4-12-25(21)29-16-8-6-14-27(23)29/h5-8,13-18H,1-4,9-12,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,28,29,26,27,7,8,5,6,24,25,22,23,20,21,15,3,4,13,14,1,2,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3/rA:57C3C3C3C3CCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;;;s13s14;s1;s2;s13s16;s14s17;s3s13;s4s14;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2402987 0.1018115 0.0894035</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-9.90113 -9.89726 -9.89722 -9.89658 -9.89655 -9.89639 -9.89636 -9.89605 -9.89603 -9.89547 -9.89545 -9.89450 -9.89393 -9.89390 -9.89007 -9.89004 -9.88921 -9.88917 -9.88732 -9.88729 -9.88656 -9.88653 -9.88519 -9.88513 -0.80187 -0.79621 -0.76002 -0.75980 -0.74786 -0.72471 -0.70289 -0.69696 -0.68484 -0.67951 -0.66504 -0.64886 -0.64826 -0.64231 -0.60970 -0.57179 -0.56828 -0.55715 -0.54930 -0.54678 -0.53822 -0.52622 -0.51807 -0.48904 -0.47846 -0.46510 -0.46106 -0.44374 -0.44293 -0.42702 -0.41993 -0.41026 -0.40802 -0.40452 -0.40270 -0.39025 -0.38251 -0.37875 -0.37824 -0.37094 -0.36865 -0.36561 -0.36091 -0.35662 -0.35542 -0.35097 -0.34356 -0.33747 -0.33557 -0.32932 -0.32662 -0.32284 -0.32063 -0.31818 -0.30123 -0.29652 -0.29633 -0.28969 -0.28421 -0.28412 -0.27367 -0.27015 -0.26634 -0.26508 -0.25942 -0.25658 -0.23770 -0.23624 -0.21018 -0.20915 -0.18641 -0.17484</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.05855 -0.05635 -0.03169 -0.03076 0.00115 0.00772 0.05443 0.05469 0.08631 0.08988 0.09672 0.10120 0.10380 0.10553 0.10723 0.11255 0.11381 0.11758 0.12640 0.12684 0.13129 0.13445 0.14062 0.14165 0.14421 0.14547 0.15250 0.15447 0.16235 0.16327 0.16526 0.16623 0.16685 0.17048 0.18123 0.18516 0.18692 0.19241 0.19567 0.19661 0.20111 0.20265 0.21251 0.21309 0.21645 0.21852 0.22343 0.22541 0.22834 0.23286 0.23975 0.24298 0.24435 0.24595 0.25641 0.26187 0.26765 0.26806 0.27490 0.27593 0.27861 0.28142 0.28640 0.28982 0.29247 0.29569 0.29783 0.30270 0.30943 0.31096 0.31928 0.32077 0.32579 0.32983 0.33018 0.33576 0.33657 0.34253 0.34986 0.35177 0.35650 0.36053 0.36447 0.37214 0.37652 0.38108 0.38174 0.38448 0.38881 0.39210 0.39247 0.39754 0.40295 0.40504 0.40867 0.41123 0.41348 0.41783 0.42053 0.42210 0.42786 0.43097 0.44043 0.44204 0.44897 0.44953 0.45096 0.46916 0.47049 0.47364 0.47428 0.47649 0.48199 0.48575 0.49565 0.49864 0.50448 0.50572 0.51136 0.52011 0.52510 0.53124 0.53238 0.53843 0.54444 0.55575 0.55854 0.56993 0.58972 0.60041 0.60096 0.60871 0.60939 0.61903 0.62433 0.64028 0.64119 0.65703 0.65826 0.66643 0.66783 0.67660 0.67726 0.69208 0.69382 0.69638 0.72712 0.73962 0.76427 0.79735 0.80739 0.81341 0.82144 0.83846 0.86040 0.86182 0.88463 0.89094 0.91087 0.92781 0.93498 0.93959 0.94310 0.95877 0.96513 0.96654 0.97858 0.97938 0.98206 0.99216 0.99298 1.00596 1.00804 1.01158 1.01505 1.01828 1.02227 1.06695 1.09501 1.10302 1.11083 1.11744 1.11845 1.12338 1.12942 1.13272 1.13896 1.14463 1.16362 1.17873 1.18248 1.18443 1.20572 1.21215 1.22420 1.22739 1.23929 1.24629 1.26337 1.28102 1.28843 1.29003 1.30149 1.34066 1.34960 1.36737 1.37375 1.41897 1.43466 1.43820 1.45241 1.45648 1.46711 1.48654 1.51206 1.53032 22.29947 22.36713 22.49582 22.49871 22.55218 22.55429 22.58313 22.58378 22.62562 22.62580 22.63489 22.65363 22.65738 22.66227 22.68810 22.69368 22.69419 22.69887 22.71091 22.71202 22.71839 22.76201 22.76351 22.80113 22.80555 22.80739 22.83203 22.87017 22.88245</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="346">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 id="a16"
                                 x3="-3.424328"
                                 y3="0.631529"
                                 z3="0.097303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.423875"
                                 y3="-0.631735"
                                 z3="0.096845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.251451"
                                 y3="0.882225"
                                 z3="0.921788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.250969"
                                 y3="-0.881761"
                                 z3="0.921482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.476524"
                                 y3="-1.377145"
                                 z3="0.413165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.477673"
                                 y3="1.378348"
                                 z3="0.413649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.384714"
                                 y3="1.689293"
                                 z3="-0.058445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.383523"
                                 y3="-1.69012"
                                 z3="-0.059223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.114828"
                                 y3="2.171204"
                                 z3="1.541707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.113599"
                                 y3="-2.170722"
                                 z3="1.541288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.219085"
                                 y3="2.930669"
                                 z3="0.559323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.217179"
                                 y3="-2.931457"
                                 z3="0.558432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.071416"
                                 y3="3.174175"
                                 z3="1.371524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.069507"
                                 y3="-3.174295"
                                 z3="1.370831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.755364"
                                 y3="-0.54225"
                                 z3="-0.862062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.793982"
                                 y3="-0.288389"
                                 z3="-2.326797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.755523"
                                 y3="0.540387"
                                 z3="-0.86297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.793483"
                                 y3="0.287594"
                                 z3="-2.327452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.715374"
                                 y3="-3.301158"
                                 z3="-1.439132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.022896"
                                 y3="-3.760037"
                                 z3="-0.336421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.717653"
                                 y3="3.30287"
                                 z3="-1.43793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.026011"
                                 y3="3.760196"
                                 z3="-0.335549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.831282"
                                 y3="-2.457834"
                                 z3="-2.573816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.43499"
                                 y3="-2.946859"
                                 z3="-0.908143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.832384"
                                 y3="2.456253"
                                 z3="-2.574418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.437188"
                                 y3="2.945226"
                                 z3="-0.908476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.328853"
                                 y3="-2.435628"
                                 z3="-3.107041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.890843"
                                 y3="-4.050903"
                                 z3="-2.602476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.329747"
                                 y3="2.436385"
                                 z3="-3.106692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.893332"
                                 y3="4.051021"
                                 z3="-2.601865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.093221"
                                 y3="0.87316"
                                 z3="2.592281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.093284"
                                 y3="-0.870543"
                                 z3="2.593274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.720703"
                                 y3="-2.168597"
                                 z3="0.503645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.72252"
                                 y3="2.170392"
                                 z3="0.504617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.26774"
                                 y3="1.522919"
                                 z3="-0.68261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.266561"
                                 y3="-1.524231"
                                 z3="-0.683503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.240806"
                                 y3="2.379477"
                                 z3="2.166842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.239578"
                                 y3="-2.378435"
                                 z3="2.166608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.967794"
                                 y3="3.718768"
                                 z3="0.421099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.965349"
                                 y3="-3.72003"
                                 z3="0.419996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.941485"
                                 y3="4.147247"
                                 z3="1.858113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.939061"
                                 y3="-4.147319"
                                 z3="1.857378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                        </bondArray>
                        <formula concise="C29H28"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.31029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H28/c1-3-11-24-20(9-1)17-22(26-13-5-7-15-28(24)26)19-23-18-21-10-2-4-12-25(21)29-16-8-6-14-27(23)29/h5-8,13-18H,1-4,9-12,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,28,29,26,27,7,8,5,6,24,25,22,23,20,21,15,3,4,13,14,1,2,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3/rA:57C3C3C3C3CCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;;;s13s14;s1;s2;s13s16;s14s17;s3s13;s4s14;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2349268 0.1023757 0.0854351</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 327 328 328 329 329 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26565 NPrTT= 135114 LenC2= 22112 LenP2D= 66971.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 346 RedAO= T EigKep= 1.49D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 326 326 327 328 328 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">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">0</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">-1119.90058146519</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.07375680042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173175335235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.36177336961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288016569191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.35883792081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002935448803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37390207144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015064150628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37610574814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002203676700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37622663501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120886871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37624496512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018330107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37623714760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007817514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37571411084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000523036763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37576948771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055376874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37576894061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000547098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37576961188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000671265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37576961767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37576961864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37576961886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37576961883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37576961883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1120.37576962</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.115467292469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.744515932629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.936578534201e+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">IVT=      381964 IEndB=      381964 NGot=   939524096 MDV=   939278835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939278835 LenY=   939158678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.90480175e-03 -2.27461581e-04 -4.08929262e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008814924 0.011050794 0.001769754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008776826 -0.011090601 0.001751967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014199794 -0.008226390 0.003443927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014170810 0.008284944 0.003449466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009610680 0.001732802 -0.003606284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009605726 -0.001783787 -0.003616281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001898063 -0.008658211 -0.004624626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001862560 0.008679414 -0.004607030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005268923 -0.001403181 -0.002429092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005263549 0.001383782 -0.002426185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000433500 -0.005798985 -0.004819592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000413182 0.005806918 -0.004820408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000740821 0.010436245 0.011991280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000674235 -0.010389856 0.012015842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025639 0.000066663 0.018697670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010345358 -0.002282642 -0.007972601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010349290 0.002238236 -0.007972505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011375457 0.001579636 0.007582590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011378203 -0.001520265 0.007583280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006903133 -0.006183000 -0.007687087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006959136 0.006124516 -0.007686164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003040599 -0.014876418 -0.010313890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003115739 0.014867262 -0.010296691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013829420 -0.010397106 0.001747097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013769768 0.010451874 0.001759731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400662 0.014686991 0.008249374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000340569 -0.014701006 0.008233467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010710719 0.012667094 0.000948701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010647235 -0.012711591 0.000935189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001293320 -0.000898340 -0.001651189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001839839 -0.000376434 -0.000476367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001291322 0.000906170 -0.001648891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001840327 0.000367911 -0.000474351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331433 0.000354560 0.001903553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000326896 -0.000663032 -0.001014228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000327243 -0.000356457 0.001900295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000329771 0.000662548 -0.001018128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000817744 0.000610630 -0.000799746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001253592 -0.000684919 0.001127557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000813453 -0.000614308 -0.000799847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001246879 0.000691461 0.001126373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000479043 0.001903884 0.000148856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000040337 -0.001245193 -0.000157552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000471412 -0.001907089 0.000148378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034230 0.001244876 -0.000155847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001539634 -0.006688585 -0.004913020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001487297 0.006641478 -0.004872126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003137754 -0.002858940 0.000272364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003155770 0.002891433 0.000297294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002198510 0.001248625 -0.001484173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002190495 -0.001253181 -0.001489632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001641266 0.003677555 0.000876195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001579707 -0.003676163 0.000868157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004226658 0.002905153 -0.000746158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004211051 -0.002923786 -0.000753322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001372773 0.004207812 0.003253467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001387817 -0.004201801 0.003251186</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018697670</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006039287</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">-1120.38736937088</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38739378241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024411531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38739377207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38739383096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38739383980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38739384168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38739384187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38739384186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1120.38739384</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.114330231057e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.689476637922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.909717638861e+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">IVT=      381964 IEndB=      381964 NGot=   939524096 MDV=   939278835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939278835 LenY=   939158678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="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="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="346">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string" dictRef="x:label" size="346">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="346">-9.909399 -9.909393 -9.907541 -9.907532 -9.907317 -9.907312 -9.902836 -9.902825 -9.902496 -9.902491 -9.900493 -9.900486 -9.900179 -9.900173 -9.899660 -9.899655 -9.899556 -9.897586 -9.897580 -9.893792 -9.893787 -9.892161 -9.892155 -9.889975 -9.889970 -9.889857 -9.889844 -9.888998 -9.888994 -0.793787 -0.788797 -0.753788 -0.753535 -0.741073 -0.720426 -0.699351 -0.693729 -0.681411 -0.676180 -0.661208 -0.645642 -0.645313 -0.639718 -0.607405 -0.569672 -0.567124 -0.554970 -0.548308 -0.544921 -0.536337 -0.523290 -0.517160 -0.489209 -0.478880 -0.461514 -0.455558 -0.443643 -0.442738 -0.423943 -0.417866 -0.408635 -0.406695 -0.404338 -0.401268 -0.387370 -0.378687 -0.377455 -0.376454 -0.370469 -0.367911 -0.362128 -0.358458 -0.353743 -0.353615 -0.348830 -0.341265 -0.337400 -0.334395 -0.329336 -0.325255 -0.321806 -0.319490 -0.318179 -0.301335 -0.298221 -0.295878 -0.291657 -0.284528 -0.284274 -0.272058 -0.270587 -0.267104 -0.266096 -0.261951 -0.257986 -0.237140 -0.236072 -0.209157 -0.208528 -0.184089 -0.175375 -0.064048 -0.059898 -0.035405 -0.032547 -0.001799 0.004653 0.049101 0.051390 0.083827 0.089851 0.096159 0.097403 0.102000 0.104107 0.106259 0.110834 0.112080 0.116741 0.123052 0.124402 0.129376 0.129846 0.135599 0.138648 0.141578 0.147021 0.153331 0.154297 0.159221 0.159644 0.162566 0.163441 0.164616 0.165153 0.180941 0.183888 0.187131 0.189556 0.191770 0.194331 0.197350 0.198018 0.205514 0.208019 0.210051 0.214035 0.218615 0.219806 0.225171 0.230631 0.233488 0.239126 0.239966 0.243924 0.250568 0.257355 0.257524 0.258769 0.272229 0.273253 0.276564 0.277187 0.281548 0.283805 0.288239 0.288696 0.294495 0.298782 0.304265 0.306244 0.312631 0.312710 0.321389 0.322656 0.325869 0.336456 0.337849 0.340784 0.341794 0.351593 0.356631 0.357782 0.363303 0.368058 0.375206 0.375996 0.378529 0.378575 0.383518 0.385962 0.389527 0.394648 0.395991 0.397094 0.403812 0.405854 0.410946 0.413319 0.413657 0.415917 0.419390 0.426369 0.433049 0.433649 0.437197 0.439921 0.441307 0.453432 0.454473 0.459529 0.463222 0.465922 0.472085 0.479326 0.487819 0.493611 0.497282 0.503149 0.509486 0.512970 0.515068 0.521660 0.524629 0.531873 0.535660 0.546454 0.552066 0.569875 0.571683 0.581861 0.602638 0.604910 0.609533 0.612011 0.615324 0.629050 0.632500 0.642122 0.642986 0.652587 0.652832 0.665578 0.667485 0.676242 0.680569 0.692959 0.711885 0.718450 0.751987 0.784913 0.791336 0.804883 0.816764 0.836534 0.859776 0.861863 0.874484 0.892483 0.902853 0.910242 0.936942 0.937200 0.940223 0.956881 0.962169 0.964060 0.971158 0.976878 0.981241 0.988186 0.990674 1.005130 1.005563 1.006373 1.014053 1.017448 1.021636 1.057714 1.092007 1.098067 1.105248 1.118542 1.120653 1.125265 1.129724 1.132275 1.139287 1.141075 1.167738 1.171322 1.178410 1.183351 1.197588 1.203445 1.213997 1.216752 1.235485 1.239950 1.252703 1.272567 1.279825 1.281534 1.296510 1.321439 1.332976 1.362738 1.372748 1.423880 1.433465 1.436552 1.444320 1.446407 1.458862 1.485216 1.517076 1.517206 22.296272 22.363656 22.495121 22.497529 22.550445 22.552706 22.582931 22.584637 22.624114 22.624174 22.634825 22.642756 22.652151 22.658514 22.680977 22.682434 22.683669 22.691883 22.699723 22.701866 22.704418 22.737667 22.749476 22.781446 22.784720 22.788702 22.818188 22.847660 22.868108</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="346">15.953284 15.953664 15.953539 15.954519 15.953241 15.953361 15.952772 15.953632 15.954059 15.954060 15.955016 15.955065 15.954939 15.954960 15.954413 15.954453 15.955266 15.954005 15.954015 15.956816 15.956817 15.956721 15.956725 15.958057 15.958058 15.952184 15.952440 15.958062 15.958064 1.445577 1.455754 1.431561 1.430060 1.444873 1.462770 1.472284 1.515278 1.469314 1.547478 1.613622 1.594301 1.583566 1.598790 1.499427 1.403071 1.430975 1.501991 1.519292 1.439304 1.464973 1.413175 1.415756 1.336078 1.270641 1.080520 1.144721 1.378515 1.327458 1.219352 1.153037 1.094425 1.116063 1.121956 1.160957 1.159004 1.116228 0.975533 1.095838 1.286187 1.291973 1.318997 1.339907 1.265673 1.343245 1.023565 1.149062 1.307490 1.306000 1.286161 1.277677 1.307553 1.080010 1.060946 1.401005 1.365039 1.358809 1.400169 1.103502 1.109500 1.131870 1.188254 1.422471 1.434300 1.429207 1.376175 1.159581 1.155170 1.188904 1.195357 1.229656 1.275976 1.383284 1.386936 1.407616 1.432598 1.455258 1.476078 1.506143 1.540673 1.195075 1.088111 1.174365 1.221280 1.193223 1.139475 1.082347 1.100746 1.162738 1.171233 1.240601 1.250878 1.238456 1.372409 1.227937 1.164062 1.436269 1.199043 1.245407 1.210363 1.165553 1.086078 1.030746 1.084471 1.123877 1.066296 1.304354 0.991284 1.206934 1.256241 1.124481 1.098097 1.462367 1.430437 1.442655 1.426744 1.382914 1.427084 1.465385 1.502750 1.279997 1.131297 1.314764 1.178559 1.287422 1.193623 1.391939 1.504675 1.402035 1.110732 1.608639 1.417212 1.406114 1.621852 1.652369 1.313015 1.471911 1.459146 1.393142 1.655929 1.537989 1.790428 1.849418 1.553512 1.404665 1.573655 1.676169 1.469983 1.410743 1.404688 1.993717 1.458748 1.600935 1.526781 1.571690 1.581722 1.871430 1.775163 1.900678 1.741028 1.696507 1.957101 1.591292 2.099311 1.844409 1.760068 1.694606 1.964339 1.874022 2.079155 1.771788 1.662878 2.057184 1.959351 1.904537 2.105118 2.261117 1.923229 1.987778 2.017131 2.100919 2.333993 2.571773 2.217438 2.110034 1.653936 2.277784 2.214947 1.746205 1.989620 1.886856 2.194103 1.851878 2.056145 1.660605 1.913529 1.793465 2.176977 1.622599 1.745834 2.702639 3.051691 1.732319 2.195779 2.053456 2.286969 2.203333 2.110169 2.121530 2.358092 2.214258 2.096641 2.841391 2.969160 2.302388 2.494458 2.789209 2.408031 2.746922 3.021459 2.126846 2.009879 2.385882 2.050046 2.132749 2.278874 2.699075 2.632437 2.446671 2.689956 2.280952 2.626096 2.930897 2.706464 2.950708 2.824336 2.957072 2.800654 3.082098 3.013889 2.771708 2.980958 2.999152 2.990162 2.840102 2.821047 2.841368 2.939754 2.817020 2.788015 2.712232 2.779514 2.667859 2.630101 2.618404 2.640731 2.654260 2.663810 2.687045 2.937750 2.754694 3.022609 2.781840 2.778959 2.731872 3.073240 2.907197 2.805726 2.946187 3.017836 2.903568 2.799452 3.043768 3.200713 3.144825 2.745813 2.845016 2.791079 2.797494 2.892750 2.821779 2.905077 2.766753 2.770164 2.871038 2.926814 2.898347 3.006307 57.412978 57.408397 57.409323 57.409518 57.418270 57.417210 57.400023 57.401019 57.410176 57.409174 57.418105 57.410131 57.409554 57.412053 57.392661 57.385813 57.377470 57.388028 57.389933 57.399118 57.399780 57.399120 57.398397 57.397286 57.390194 57.388898 57.399364 57.386945 57.393010</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.114330231057D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9993.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T10:26:03.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="346">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="346">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.31029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H28/c1-3-11-24-20(9-1)17-22(26-13-5-7-15-28(24)26)19-23-18-21-10-2-4-12-25(21)29-16-8-6-14-27(23)29/h5-8,13-18H,1-4,9-12,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,28,29,26,27,7,8,5,6,24,25,22,23,20,21,15,3,4,13,14,1,2,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3/rA:57C3C3C3C3CCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;;;s13s14;s1;s2;s13s16;s14s17;s3s13;s4s14;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231539</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-2018</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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H28)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.60959"
                        y3="-0.64825"
                        z3="-0.55288"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.60993"
                        y3="0.64804"
                        z3="-0.55311"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.62176"
                        y3="-1.63688"
                        z3="-0.40334"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.62294"
                        y3="1.63742"
                        z3="-0.40303"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.85637"
                        y3="-0.89965"
                        z3="-1.4012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.85665"
                        y3="0.89863"
                        z3="-1.40176"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.72041"
                        y3="-2.9985"
                        z3="-1.08659"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.72255"
                        y3="2.99919"
                        z3="-1.08586"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.05869"
                        y3="-2.38279"
                        z3="-1.78533"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.06004"
                        y3="2.38169"
                        z3="-1.78564"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.73106"
                        y3="-3.01402"
                        z3="-2.25123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.73278"
                        y3="3.01417"
                        z3="-2.25087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.26893"
                        y3="-0.16809"
                        z3="1.08015"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.26922"
                        y3="0.16923"
                        z3="1.08023"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.00009"
                        y3="0.00094"
                        z3="1.92419"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.42433"
                        y3="0.63153"
                        z3="0.0973"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.42388"
                        y3="-0.63174"
                        z3="0.09685"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.25145"
                        y3="0.88223"
                        z3="0.92179"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.25097"
                        y3="-0.88176"
                        z3="0.92148"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.47652"
                        y3="-1.37715"
                        z3="0.41317"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.47767"
                        y3="1.37835"
                        z3="0.41365"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.38471"
                        y3="1.68929"
                        z3="-0.05845"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.38352"
                        y3="-1.69012"
                        z3="-0.05922"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.11483"
                        y3="2.1712"
                        z3="1.54171"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.1136"
                        y3="-2.17072"
                        z3="1.54129"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.21908"
                        y3="2.93067"
                        z3="0.55932"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.21718"
                        y3="-2.93146"
                        z3="0.55843"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.07142"
                        y3="3.17417"
                        z3="1.37152"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.06951"
                        y3="-3.17429"
                        z3="1.37083"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.75536"
                        y3="-0.54225"
                        z3="-0.86206"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.79398"
                        y3="-0.28839"
                        z3="-2.3268"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.75552"
                        y3="0.54039"
                        z3="-0.86297"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.79348"
                        y3="0.28759"
                        z3="-2.32745"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.71537"
                        y3="-3.30116"
                        z3="-1.43913"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.0229"
                        y3="-3.76004"
                        z3="-0.33642"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.71765"
                        y3="3.30287"
                        z3="-1.43793"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.02601"
                        y3="3.7602"
                        z3="-0.33555"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.83128"
                        y3="-2.45783"
                        z3="-2.57382"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.43499"
                        y3="-2.94686"
                        z3="-0.90814"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.83238"
                        y3="2.45625"
                        z3="-2.57442"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.43719"
                        y3="2.94523"
                        z3="-0.90848"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.32885"
                        y3="-2.43563"
                        z3="-3.10704"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.89084"
                        y3="-4.0509"
                        z3="-2.60248"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.32975"
                        y3="2.43639"
                        z3="-3.10669"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.89333"
                        y3="4.05102"
                        z3="-2.60187"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.09322"
                        y3="0.87316"
                        z3="2.59228"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.09328"
                        y3="-0.87054"
                        z3="2.59327"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.7207"
                        y3="-2.1686"
                        z3="0.50365"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.72252"
                        y3="2.17039"
                        z3="0.50462"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.26774"
                        y3="1.52292"
                        z3="-0.68261"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.26656"
                        y3="-1.52423"
                        z3="-0.6835"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.24081"
                        y3="2.37948"
                        z3="2.16684"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.23958"
                        y3="-2.37844"
                        z3="2.16661"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.96779"
                        y3="3.71877"
                        z3="0.4211"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.96535"
                        y3="-3.72003"
                        z3="0.4200"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.94149"
                        y3="4.14725"
                        z3="1.85811"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.93906"
                        y3="-4.14732"
                        z3="1.85738"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
               </bondArray>
               <formula concise="C29H28"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.31029999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H28/c1-3-11-24-20(9-1)17-22(26-13-5-7-15-28(24)26)19-23-18-21-10-2-4-12-25(21)29-16-8-6-14-27(23)29/h5-8,13-18H,1-4,9-12,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,28,29,26,27,7,8,5,6,24,25,22,23,20,21,15,3,4,13,14,1,2,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3/rA:57C3C3C3C3CCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;;;s13s14;s1;s2;s13s16;s14s17;s3s13;s4s14;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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-13859.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">chk=000231539-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//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">000231539</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-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 cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <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">0.000277 0.000087 0.059028 0.022958</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.457263e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:double" dictRef="cc:nucrepener">2545.0413735147</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C29H28</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-3.655923"
                                 y3="0.289756"
                                 z3="0.445641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.656172"
                                 y3="-0.2892"
                                 z3="0.445369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.770279"
                                 y3="1.370822"
                                 z3="0.295714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.771401"
                                 y3="-1.371017"
                                 z3="0.295677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.921319"
                                 y3="0.417381"
                                 z3="1.29404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.921585"
                                 y3="-0.415539"
                                 z3="1.293931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.002488"
                                 y3="2.716301"
                                 z3="0.978608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.004708"
                                 y3="-2.716157"
                                 z3="0.978865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.268696"
                                 y3="1.873492"
                                 z3="1.677787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.270091"
                                 y3="-1.871245"
                                 z3="1.678193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.009644"
                                 y3="2.632539"
                                 z3="2.143363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.011615"
                                 y3="-2.631244"
                                 z3="2.143753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.279501"
                                 y3="0.041995"
                                 z3="-1.187533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.279535"
                                 y3="-0.043707"
                                 z3="-1.187822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.000081"
                                 y3="-0.001477"
                                 z3="-2.031678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.345575"
                                 y3="-0.965742"
                                 z3="-0.204213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.344917"
                                 y3="0.965848"
                                 z3="-0.204916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.153786"
                                 y3="-1.099939"
                                 z3="-1.028769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.153013"
                                 y3="1.098907"
                                 z3="-1.029482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.605101"
                                 y3="1.224912"
                                 z3="-0.520856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.606117"
                                 y3="-1.226231"
                                 z3="-0.520939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.197101"
                                 y3="-2.112906"
                                 z3="-0.048062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.195675"
                                 y3="2.113645"
                                 z3="-0.049252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.890934"
                                 y3="-2.369371"
                                 z3="-1.648352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.889306"
                                 y3="2.367896"
                                 z3="-1.649623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.910072"
                                 y3="-3.33211"
                                 z3="-0.66551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.907826"
                                 y3="3.332389"
                                 z3="-0.667226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.744075"
                                 y3="-3.46163"
                                 z3="-1.477782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.741742"
                                 y3="3.460784"
                                 z3="-1.479554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.780794"
                                 y3="-0.026978"
                                 z3="0.755109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.798949"
                                 y3="-0.184504"
                                 z3="2.219798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.780757"
                                 y3="0.029336"
                                 z3="0.754941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.798631"
                                 y3="0.186566"
                                 z3="2.219469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.032113"
                                 y3="3.116572"
                                 z3="1.330944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.378573"
                                 y3="3.444132"
                                 z3="0.228263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.034643"
                                 y3="-3.117236"
                                 z3="1.331137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.38158"
                                 y3="-3.443793"
                                 z3="0.228725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.044849"
                                 y3="1.872302"
                                 z3="2.466348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.698799"
                                 y3="2.397507"
                                 z3="0.800494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.046091"
                                 y3="-1.86916"
                                 z3="2.466904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.700822"
                                 y3="-2.39515"
                                 z3="0.801142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.55235"
                                 y3="2.096815"
                                 z3="2.999281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.27074"
                                 y3="3.648744"
                                 z3="2.494342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.553713"
                                 y3="-2.095718"
                                 z3="2.99947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.273535"
                                 y3="-3.64714"
                                 z3="2.495017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.007094"
                                 y3="-0.878831"
                                 z3="-2.699522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.00677"
                                 y3="0.874762"
                                 z3="-2.701014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.930912"
                                 y3="2.08693"
                                 z3="-0.611642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.932634"
                                 y3="-2.088823"
                                 z3="-0.611601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.092162"
                                 y3="-2.034132"
                                 z3="0.576163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.090815"
                                 y3="2.035709"
                                 z3="0.574969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.000706"
                                 y3="-2.490728"
                                 z3="-2.273535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.99902"
                                 y3="2.488341"
                                 z3="-2.274896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.57751"
                                 y3="-4.190077"
                                 z3="-0.526982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.574706"
                                 y3="4.190853"
                                 z3="-0.529094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.518984"
                                 y3="-4.417313"
                                 z3="-1.96412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.516054"
                                 y3="4.416092"
                                 z3="-1.966352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                        </bondArray>
                        <formula concise="C29H28"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.31029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H28/c1-3-11-24-20(9-1)17-22(26-13-5-7-15-28(24)26)19-23-18-21-10-2-4-12-25(21)29-16-8-6-14-27(23)29/h5-8,13-18H,1-4,9-12,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,28,29,26,27,7,8,5,6,24,25,22,23,20,21,15,3,4,13,14,1,2,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3/rA:57C3C3C3C3CCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;;;s13s14;s1;s2;s13s16;s14s17;s3s13;s4s14;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2349268 0.1023757 0.0854351</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26565 NPrTT= 135114 LenC2= 22112 LenP2D= 66971.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 346 RedAO= T EigKep= 1.49D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 326 326 326 328 328 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">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">0</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">-1119.94101610153</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.10361710419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162601002662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.37228367492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268666570726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.36629148551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005992189409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38488255537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018591069864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38746675692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002584201547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38763086231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164105389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38765074740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019885092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38707224735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000578500054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38711860061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046353264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38711596534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002635273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38711916651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003201174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38711922257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38711922386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38711922480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38711922500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.38711922490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000099</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">-1120.38711922</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.114331828661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.689480274262e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.909719952861e+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">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      382540 IEndB=      382540 NGot=   402653184 MDV=   402407347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402407347 LenY=   402287190</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 centers per pass.</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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</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= 402652264 using IRadAn= 2.</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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">173 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 9.61D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 173 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">173 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 2.06D+02 3.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">172 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 8.73D-01 6.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.63D-04 8.61D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 3.17D-08 1.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 3.92D-12 1.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 7.52D-15 4.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 796 with 174 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 319.09 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">351.586 34.256 382.133 0.013 -0.005 223.550</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">594.951 101.198 814.355 0.024 -0.010 421.006</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">PT19208.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 11:07:49 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-9.90938 -9.90937 -9.90752 -9.90751 -9.90729 -9.90728 -9.90280 -9.90279 -9.90246 -9.90245 -9.90047 -9.90047 -9.90016 -9.90015 -9.89964 -9.89964 -9.89955 -9.89756 -9.89756 -9.89378 -9.89377 -9.89216 -9.89215 -9.88998 -9.88997 -9.88983 -9.88982 -9.88900 -9.88900 -0.79377 -0.78877 -0.75377 -0.75351 -0.74106 -0.72041 -0.69934 -0.69372 -0.68140 -0.67617 -0.66120 -0.64563 -0.64531 -0.63971 -0.60739 -0.56966 -0.56712 -0.55495 -0.54829 -0.54491 -0.53633 -0.52328 -0.51715 -0.48920 -0.47887 -0.46148 -0.45553 -0.44363 -0.44273 -0.42393 -0.41785 -0.40862 -0.40669 -0.40433 -0.40125 -0.38736 -0.37868 -0.37745 -0.37645 -0.37046 -0.36790 -0.36212 -0.35845 -0.35374 -0.35361 -0.34882 -0.34126 -0.33740 -0.33439 -0.32933 -0.32525 -0.32180 -0.31948 -0.31817 -0.30133 -0.29821 -0.29587 -0.29165 -0.28453 -0.28427 -0.27204 -0.27057 -0.26710 -0.26609 -0.26194 -0.25798 -0.23713 -0.23606 -0.20915 -0.20852 -0.18407 -0.17536</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.06403 -0.05988 -0.03540 -0.03254 -0.00179 0.00467 0.04911 0.05140 0.08386 0.08987 0.09617 0.09744 0.10201 0.10412 0.10626 0.11084 0.11210 0.11674 0.12307 0.12443 0.12938 0.12986 0.13561 0.13867 0.14159 0.14703 0.15333 0.15429 0.15925 0.15965 0.16257 0.16345 0.16463 0.16518 0.18095 0.18391 0.18715 0.18956 0.19178 0.19434 0.19736 0.19802 0.20552 0.20802 0.21006 0.21405 0.21862 0.21982 0.22519 0.23066 0.23352 0.23915 0.23997 0.24398 0.25059 0.25736 0.25754 0.25882 0.27226 0.27333 0.27661 0.27722 0.28159 0.28386 0.28830 0.28873 0.29461 0.29887 0.30432 0.30626 0.31266 0.31279 0.32145 0.32269 0.32590 0.33649 0.33792 0.34086 0.34184 0.35169 0.35666 0.35785 0.36336 0.36808 0.37525 0.37600 0.37856 0.37865 0.38355 0.38599 0.38956 0.39467 0.39602 0.39711 0.40389 0.40589 0.41099 0.41334 0.41378 0.41596 0.41946 0.42640 0.43309 0.43367 0.43720 0.43998 0.44133 0.45346 0.45450 0.45955 0.46323 0.46594 0.47211 0.47935 0.48786 0.49362 0.49731 0.50318 0.50950 0.51300 0.51507 0.52172 0.52467 0.53191 0.53569 0.54650 0.55214 0.56989 0.57170 0.58187 0.60265 0.60494 0.60956 0.61205 0.61530 0.62910 0.63253 0.64211 0.64300 0.65265 0.65289 0.66560 0.66749 0.67626 0.68060 0.69297 0.71191 0.71849 0.75201 0.78491 0.79137 0.80492 0.81683 0.83658 0.85978 0.86187 0.87449 0.89251 0.90288 0.91027 0.93695 0.93721 0.94025 0.95693 0.96219 0.96407 0.97116 0.97688 0.98125 0.98822 0.99071 1.00512 1.00557 1.00648 1.01412 1.01745 1.02172 1.05773 1.09203 1.09809 1.10532 1.11858 1.12066 1.12526 1.12973 1.13228 1.13930 1.14109 1.16775 1.17133 1.17841 1.18336 1.19761 1.20349 1.21402 1.21677 1.23552 1.24001 1.25273 1.27258 1.27985 1.28158 1.29656 1.32146 1.33298 1.36276 1.37277 1.42391 1.43350 1.43657 1.44433 1.44641 1.45887 1.48523 1.51708 1.51724 22.29630 22.36368 22.49515 22.49756 22.55045 22.55271 22.58295 22.58466 22.62412 22.62418 22.63484 22.64278 22.65217 22.65853 22.68098 22.68244 22.68368 22.69190 22.69974 22.70188 22.70444 22.73769 22.74950 22.78147 22.78474 22.78873 22.81822 22.84769 22.86814</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">0.030496 0.030554 0.334539 0.334535 -0.509753 -0.509752 -0.551445 -0.551449 -0.425563 -0.425570 -0.415344 -0.415337 0.442191 0.442218 -0.784427 0.213660 0.213666 0.189237 0.189268 -0.666477 -0.666542 -0.411630 -0.411631 -0.382662 -0.382639 -0.266121 -0.266125 -0.290333 -0.290367 0.218529 0.219096 0.218518 0.219108 0.229957 0.215460 0.229943 0.215460 0.208154 0.203380 0.208159 0.203382 0.205505 0.206332 0.205509 0.206332 0.229132 0.229139 0.245797 0.245729 0.244260 0.244253 0.225421 0.225525 0.224901 0.224903 0.225456 0.225464</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.030496 0.030554 0.334539 0.334535 -0.072128 -0.072126 -0.106029 -0.106046 -0.014028 -0.014029 -0.003507 -0.003497 0.442191 0.442218 -0.326156 0.213660 0.213666 0.189237 0.189268 -0.420680 -0.420812 -0.167370 -0.167378 -0.157241 -0.157113 -0.041220 -0.041222 -0.064878 -0.064903</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.26409063e-04 1.81915064e-04 4.09268372e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.51586400e+02 3.42559803e+01 3.82133372e+02 1.34765177e-02 -4.65565896e-03 2.23550159e+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">-13.8708 -10.2692 -4.4291 -0.1079 -0.0253 0.0004 8.1928 10.3091 22.3658</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">7.0817 8.2056 22.3585 67.3113 83.3898 83.4240 84.3701 128.3221 136.8065 143.4449 161.3932 185.6173 214.5499 214.8444 227.7627 239.9428 300.7250 304.0611 339.3748 339.7250 367.8422 386.0919 389.3852 398.8122 421.2606 426.5469 447.1493 468.5896 469.9703 489.3123 489.6470 503.2261 515.8193 535.3285 549.0789 556.2137 566.1303 601.1845 633.0165 638.4968 640.4214 654.4320 678.9037 703.8305 704.8704 755.8098 760.0914 764.4453 772.5447 786.3479 808.2776 828.2508 829.4131 856.8594 857.0680 871.6726 872.4572 879.0415 892.9271 893.7994 902.8649 923.0608 929.5755 941.3030 956.5297 956.9933 962.9439 971.6332 980.1247 982.4768 986.5653 986.5787 1010.3541 1036.9529 1040.7578 1053.2458 1083.0676 1083.1916 1099.8167 1100.0470 1101.3377 1104.0788 1133.5932 1133.6113 1163.5073 1165.3408 1170.6621 1177.7809 1178.3889 1181.3508 1185.0287 1225.6507 1225.6875 1247.6199 1249.0050 1249.9870 1254.5834 1264.6961 1265.4324 1273.3448 1284.5012 1303.0267 1308.6147 1309.4913 1334.2813 1334.3043 1343.2562 1343.2802 1354.4276 1354.5916 1377.9946 1379.9927 1385.2569 1387.5559 1409.8700 1414.1107 1429.2895 1430.0226 1448.3031 1448.8336 1457.2606 1457.5799 1464.2264 1466.1335 1468.9504 1468.9892 1474.3156 1474.6299 1495.5341 1519.2727 1523.9824 1583.4845 1584.9834 1603.5206 1607.0564 1621.6107 1623.4657 2949.9692 2950.0049 2954.6568 2954.6860 2975.6748 2975.7251 2979.5733 2979.6491 3010.0611 3010.1144 3017.7675 3017.7811 3031.9686 3038.6716 3038.7968 3047.4022 3047.4852 3074.7274 3108.8130 3109.2071 3123.1125 3123.1438 3136.3687 3136.4845 3151.9403 3152.0291 3164.5943 3164.6030</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">4.5322 4.7013 4.4569 3.2438 3.1044 3.0743 2.9575 3.5914 3.3038 5.7344 2.7137 3.2721 3.6940 3.5338 3.9297 3.9390 1.8689 1.8009 3.1778 3.5564 2.5421 3.9706 4.0360 3.3427 4.0798 3.3751 2.9504 4.3080 2.3580 3.2820 3.8250 4.2158 3.4856 3.7724 4.5177 4.0241 2.8106 3.4454 3.2234 3.6816 3.5958 3.7297 3.9604 3.6072 3.2966 2.0368 4.2833 1.3832 2.2944 2.6579 2.3407 1.4836 1.5030 2.8713 2.9315 1.7597 1.7614 2.1958 1.5552 2.4286 1.6838 1.4923 1.5937 2.1556 1.4681 1.3826 2.5612 2.5622 3.3034 3.0976 1.3478 1.3518 4.1852 3.5276 2.1759 2.4110 1.8864 1.8855 1.7490 1.7252 2.2778 2.3075 1.1566 1.1567 1.4107 1.4857 1.3215 1.2969 1.4381 1.2679 1.3116 1.6902 1.7269 1.8430 1.2948 1.4236 1.7668 1.3226 1.4338 1.6519 1.7140 1.5899 1.6423 1.5398 1.4721 1.4724 1.4335 1.4327 1.6188 1.6203 4.4968 4.5133 2.3086 2.3709 5.0531 4.0094 3.1460 3.1547 1.5172 1.4309 1.1790 1.1514 1.4508 1.5210 1.0914 1.0963 1.1183 1.1353 1.1919 3.5773 2.8696 7.4974 7.4198 5.9018 5.8322 6.4168 6.1992 1.0641 1.0641 1.0646 1.0646 1.0642 1.0642 1.0625 1.0626 1.0930 1.0930 1.0944 1.0944 1.0599 1.0986 1.0985 1.1042 1.1042 1.0998 1.0904 1.0904 1.0844 1.0844 1.0883 1.0883 1.0942 1.0941 1.0992 1.0992</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0001 0.0002 0.0013 0.0087 0.0127 0.0126 0.0124 0.0348 0.0364 0.0695 0.0416 0.0664 0.1002 0.0961 0.1201 0.1336 0.0996 0.0981 0.2156 0.2418 0.2027 0.3487 0.3605 0.3132 0.4266 0.3618 0.3476 0.5573 0.3069 0.4630 0.5403 0.6290 0.5464 0.6370 0.8025 0.7335 0.5307 0.7337 0.7610 0.8843 0.8689 0.9411 1.0755 1.0528 0.9650 0.6855 1.4580 0.4762 0.8068 0.9683 0.9010 0.5996 0.6092 1.2421 1.2687 0.7878 0.7899 0.9997 0.7306 1.1431 0.8087 0.7492 0.8114 1.1253 0.7914 0.7460 1.3992 1.4252 1.8697 1.7617 0.7729 0.7752 2.5172 2.2349 1.3886 1.5758 1.3038 1.3034 1.2465 1.2300 1.6278 1.6573 0.8757 0.8758 1.1252 1.1887 1.0670 1.0599 1.1765 1.0426 1.0852 1.4960 1.5286 1.6902 1.1901 1.3105 1.6384 1.2464 1.3528 1.5781 1.6663 1.5905 1.6570 1.5557 1.5441 1.5445 1.5240 1.5231 1.7496 1.7517 5.0309 5.0640 2.6101 2.6895 5.9178 4.7238 3.7866 3.8010 1.8750 1.7697 1.4751 1.4413 1.8327 1.9263 1.3875 1.3939 1.4321 1.4545 1.5706 4.8649 3.9268 11.0761 10.9822 8.9409 8.8745 9.9418 9.6265 5.4560 5.4561 5.4757 5.4759 5.5521 5.5523 5.5576 5.5583 5.8347 5.8349 5.8722 5.8722 5.7406 5.9765 5.9766 6.0415 6.0418 6.1262 6.2091 6.2108 6.2320 6.2321 6.3072 6.3077 6.4045 6.4044 6.4859 6.4858</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">0.1376 0.0264 0.0972 0.1194 0.1004 0.0937 0.1536 0.7582 0.0508 0.0457 2.7191 4.8033 0.6054 0.6499 0.5785 0.0238 0.0553 0.8513 1.4948 1.7686 0.3309 0.9104 3.7952 3.0006 2.9700 3.8444 1.4535 0.0913 1.6529 1.8790 1.0964 0.2677 2.6681 0.3176 1.4714 2.3368 8.9005 1.5801 0.6756 0.7586 2.8277 1.0656 0.0276 1.3223 7.1284 46.2874 0.4231 52.2337 44.9433 7.0752 17.6676 8.3894 1.5315 1.0998 6.1895 0.0131 0.6356 0.5393 10.5716 5.0692 1.4018 12.5964 6.5798 2.8124 0.6444 1.1591 0.0146 3.7844 1.4248 1.8789 0.1122 0.0621 0.8227 24.4957 0.5538 3.8872 0.0116 0.7172 0.9768 0.1778 0.7360 0.2270 2.2578 0.9702 0.5194 0.5971 0.3088 1.1124 0.5242 1.6379 0.1006 0.0103 0.7007 2.9689 11.6348 0.4469 1.8986 0.7494 0.7147 7.2074 0.2604 14.2150 0.0512 0.1128 0.8186 0.8561 2.8332 0.5613 1.0982 0.0256 0.4258 0.0118 43.9793 6.6702 18.9160 4.3296 0.1977 7.9487 5.7115 0.0514 25.4829 0.9962 16.7664 1.2270 8.4744 14.2803 5.7169 3.1671 11.3715 12.1698 5.9067 3.7468 1.4642 36.9975 5.5695 9.8668 0.4393 39.2214 14.5285 7.3873 41.9525 75.8785 0.6929 12.1545 51.0710 72.7442 12.0781 11.7563 32.6819 29.0272 78.9425 77.4671 84.1561 44.3320 6.2191 0.6666 32.1013 0.3192 0.0081 0.2378 31.3895 25.8372 58.0748 56.5031 3.3510</array>
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                        z3="-0.862062"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.793982"
                        y3="-0.288389"
                        z3="-2.326797"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.755523"
                        y3="0.540387"
                        z3="-0.86297"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.793483"
                        y3="0.287594"
                        z3="-2.327452"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.715374"
                        y3="-3.301158"
                        z3="-1.439132"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.022896"
                        y3="-3.760037"
                        z3="-0.336421"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.717653"
                        y3="3.30287"
                        z3="-1.43793"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.026011"
                        y3="3.760196"
                        z3="-0.335549"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.831282"
                        y3="-2.457834"
                        z3="-2.573816"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.43499"
                        y3="-2.946859"
                        z3="-0.908143"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.832384"
                        y3="2.456253"
                        z3="-2.574418"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.437188"
                        y3="2.945226"
                        z3="-0.908476"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.328853"
                        y3="-2.435628"
                        z3="-3.107041"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.890843"
                        y3="-4.050903"
                        z3="-2.602476"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.329747"
                        y3="2.436385"
                        z3="-3.106692"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.893332"
                        y3="4.051021"
                        z3="-2.601865"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.093221"
                        y3="0.87316"
                        z3="2.592281"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.093284"
                        y3="-0.870543"
                        z3="2.593274"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.720703"
                        y3="-2.168597"
                        z3="0.503645"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.72252"
                        y3="2.170392"
                        z3="0.504617"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.26774"
                        y3="1.522919"
                        z3="-0.68261"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.266561"
                        y3="-1.524231"
                        z3="-0.683503"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.240806"
                        y3="2.379477"
                        z3="2.166842"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.239578"
                        y3="-2.378435"
                        z3="2.166608"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.967794"
                        y3="3.718768"
                        z3="0.421099"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.965349"
                        y3="-3.72003"
                        z3="0.419996"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.941485"
                        y3="4.147247"
                        z3="1.858113"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.939061"
                        y3="-4.147319"
                        z3="1.857378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.31029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H28/c1-3-11-24-20(9-1)17-22(26-13-5-7-15-28(24)26)19-23-18-21-10-2-4-12-25(21)29-16-8-6-14-27(23)29/h5-8,13-18H,1-4,9-12,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,28,29,26,27,7,8,5,6,24,25,22,23,20,21,15,3,4,13,14,1,2,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3/rA:57C3C3C3C3CCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;;;s13s14;s1;s2;s13s16;s14s17;s3s13;s4s14;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
