<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237551</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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: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="Cl"
                        id="a1"
                        x3="0.62754"
                        y3="-1.04049"
                        z3="-4.3045"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.80867"
                        y3="2.7371"
                        z3="3.95706"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.93116"
                        y3="-1.08343"
                        z3="-1.42146"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.69397"
                        y3="2.18707"
                        z3="1.47763"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.30557"
                        y3="-2.38415"
                        z3="-0.07954"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.44539"
                        y3="0.72042"
                        z3="-0.05169"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.7692"
                        y3="1.66222"
                        z3="-0.24656"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.33337"
                        y3="1.59376"
                        z3="1.22201"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.05577"
                        y3="0.8816"
                        z3="-0.53442"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.02706"
                        y3="2.35324"
                        z3="1.47665"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.89886"
                        y3="-0.63469"
                        z3="-0.42862"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.85712"
                        y3="1.75198"
                        z3="0.70064"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.64093"
                        y3="-1.35387"
                        z3="-1.02217"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.55205"
                        y3="1.80934"
                        z3="1.03857"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.35002"
                        y3="-1.6034"
                        z3="-1.7423"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.90218"
                        y3="1.74453"
                        z3="1.58954"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.69522"
                        y3="-1.25591"
                        z3="-2.0285"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.57324"
                        y3="2.0896"
                        z3="1.93477"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.99426"
                        y3="-2.03415"
                        z3="-0.42954"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.16756"
                        y3="1.11748"
                        z3="0.33512"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.3003"
                        y3="-1.78015"
                        z3="0.2990"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.80258"
                        y3="1.20421"
                        z3="-0.23074"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.00387"
                        y3="-2.11553"
                        z3="0.58671"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.08808"
                        y3="0.87259"
                        z3="-0.57372"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.28187"
                        y3="-1.55202"
                        z3="-2.69799"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.04092"
                        y3="1.97221"
                        z3="2.43264"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.26481"
                        y3="-2.31331"
                        z3="-1.0020"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.46671"
                        y3="0.95126"
                        z3="0.77145"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.99781"
                        y3="-1.89319"
                        z3="-2.35903"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.29906"
                        y3="1.59584"
                        z3="2.05258"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.65955"
                        y3="-2.66499"
                        z3="-0.61007"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.83333"
                        y3="0.52344"
                        z3="0.34733"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.91403"
                        y3="2.72088"
                        z3="-0.54136"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.96308"
                        y3="1.27873"
                        z3="-0.90567"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.2180"
                        y3="0.5382"
                        z3="1.53752"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.1283"
                        y3="2.01423"
                        z3="1.86956"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.86759"
                        y3="1.20908"
                        z3="0.14501"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.39778"
                        y3="1.13429"
                        z3="-1.56118"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.13993"
                        y3="3.42562"
                        z3="1.22425"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.78327"
                        y3="2.33665"
                        z3="2.5620"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.81245"
                        y3="-1.16704"
                        z3="-0.75792"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.61951"
                        y3="-0.96878"
                        z3="0.5840"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.77083"
                        y3="2.15342"
                        z3="-0.32206"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.86878"
                        y3="0.64723"
                        z3="0.68775"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.99209"
                        y3="-0.93344"
                        z3="-3.02623"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.34368"
                        y3="2.56166"
                        z3="2.88935"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.0830"
                        y3="-1.85015"
                        z3="1.05463"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.01824"
                        y3="1.00812"
                        z3="-0.91839"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.7037"
                        y3="-2.45478"
                        z3="1.58213"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.3192"
                        y3="0.41696"
                        z3="-1.54013"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.81613"
                        y3="-1.86118"
                        z3="-3.07718"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.16927"
                        y3="1.76544"
                        z3="2.68366"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.09309"
                        y3="-3.42344"
                        z3="-1.27505"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.31615"
                        y3="-1.77672"
                        z3="-0.63948"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.71231"
                        y3="-3.05878"
                        z3="0.41897"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.51928"
                        y3="1.38085"
                        z3="0.29052"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.26119"
                        y3="-0.20418"
                        z3="1.05132"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.82558"
                        y3="0.04921"
                        z3="-0.64818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
               </bondArray>
               <formula concise="C26H26Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.19639999999964</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/C26H26Cl2N2O2/c1-17-13-23(27)21-15-19(7-9-25(21)29-17)31-11-5-3-4-6-12-32-20-8-10-26-22(16-20)24(28)14-18(2)30-26/h7-10,13-16H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,7,8,9,10,21,22,23,24,11,12,29,30,17,18,27,28,13,14,15,16,25,26,19,20,1,2,5,6,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:58ClClOON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s3;s4;;;s13s15;s14s16;s5s15;s6s16;s13;s14;s19s21;s20s22;s1s15;s2s16;s5;s6;s25s27;s26s28;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;s29;s30;s31;s31;s31;s32;s32;s32;/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-24734.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=000237551.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">000237551</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 35 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">3 3 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 20 21 21 22 22 23 24 25 26 27 27 28 28 29 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">25 26 11 13 12 14 19 27 20 28 8 9 33 34 10 35 36 11 37 38 12 39 40 41 42 43 44 17 21 18 22 17 19 25 18 20 26 45 46 23 24 23 47 24 48 49 50 29 30 29 31 30 32 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.721 1.7213 1.4572 1.3774 1.4649 1.374 1.3909 1.3327 1.3929 1.3319 1.5334 1.5322 1.1084 1.1096 1.5324 1.1077 1.1082 1.5281 1.1081 1.1113 1.5272 1.1074 1.1125 1.1075 1.1023 1.1021 1.1049 1.3844 1.4294 1.3873 1.4283 1.4185 1.4267 1.4342 1.4157 1.4273 1.4351 1.0898 1.0894 1.4348 1.4322 1.3697 1.0902 1.3712 1.0886 1.0936 1.0931 1.3671 1.3671 1.4455 1.4908 1.4439 1.4935 1.0892 1.0883 1.0979 1.105 1.1031 1.0995 1.0991 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">11 12 19 20 8 8 8 9 9 33 7 7 7 10 10 35 7 7 7 11 11 37 8 8 8 12 12 39 3 3 3 9 9 41 4 4 4 10 10 43 3 3 17 4 4 18 17 17 19 18 18 20 13 13 15 14 14 16 5 5 15 6 6 16 13 13 23 14 14 24 19 19 21 20 20 22 1 1 15 2 2 16 5 5 29 6 6 30 25 25 27 26 26 28 27 27 27 53 53 54 28 28 28 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">3 4 5 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 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 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">13 14 27 28 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 9 41 42 41 42 42 10 43 44 43 44 44 17 21 21 18 22 22 19 25 25 20 26 26 15 45 45 16 46 46 15 23 23 16 24 24 23 47 47 24 48 48 21 49 49 22 50 50 15 29 29 16 30 30 29 31 31 30 32 32 27 51 51 28 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">119.0124 117.9626 119.0186 118.8452 113.3194 109.5417 110.3016 109.0821 108.805 105.4866 112.2915 110.1777 109.8044 109.6444 109.0477 105.654 113.9748 110.4519 108.4306 109.0282 108.735 105.8918 111.9303 110.8046 109.9704 110.0899 108.7816 105.0184 109.0617 101.3738 111.3619 111.8204 112.9781 109.6653 102.8156 108.775 108.1524 112.8358 113.0471 110.746 114.5358 123.3467 122.016 113.9265 124.0202 122.0438 119.7412 124.2669 115.9917 119.7307 124.2584 116.0087 118.9338 120.0232 121.0338 118.9606 119.9002 121.1377 122.7218 117.7153 119.5629 122.6751 117.8067 119.5176 119.5207 119.2544 121.2146 119.2877 120.3593 120.353 120.2221 117.9782 121.7991 120.4332 118.2237 121.3431 118.8859 119.5794 121.534 118.9305 119.5191 121.5504 122.1634 118.6116 119.221 122.4585 118.4583 119.0833 118.5691 122.1713 119.2593 118.4513 122.1252 119.4234 111.9102 111.0566 111.9752 107.7323 107.4285 106.4624 111.2326 111.343 111.9085 107.8465 107.0439 107.2336</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">13 13 13 11 11 14 14 14 12 12 27 27 19 19 28 28 20 20 9 9 9 33 33 33 34 34 34 8 8 8 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 3 3 21 21 3 3 17 17 4 4 22 22 4 4 18 18 19 19 25 25 17 17 25 25 17 17 19 19 20 20 26 26 18 18 26 26 18 18 20 20 5 5 15 15 6 6 16 16 13 13 47 47 14 14 48 48 1 1 15 15 2 2 16 16 5 5 31 31 5 5 5 29 29 29 6 6 32 32 6 6 6 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">11 11 11 13 13 12 12 12 14 14 19 19 27 27 20 20 28 28 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 17 17 17 17 19 19 19 19 25 25 25 25 18 18 18 18 20 20 20 20 26 26 26 26 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 29 29 29 29 31 31 31 31 31 31 30 30 30 30 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">9 41 42 17 21 10 43 44 18 22 15 23 29 31 16 24 30 32 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 3 41 42 3 41 42 3 41 42 4 43 44 4 43 44 4 43 44 15 45 15 45 23 47 23 47 16 46 16 46 24 48 24 48 13 45 13 45 5 23 5 23 1 29 1 29 14 46 14 46 6 24 6 24 2 30 2 30 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 50 27 51 27 51 28 52 28 52 25 51 25 51 53 54 55 53 54 55 26 52 26 52 56 57 58 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-100.6456 141.2781 24.7095 155.8068 -27.7961 179.8349 59.9866 -60.3568 170.7979 -10.3082 -0.193 179.7516 0.4431 -178.8209 1.0122 -179.279 -0.1339 179.9272 -178.6043 -56.074 59.8944 59.3385 -178.1313 -62.1628 -56.3456 66.1847 -177.8469 69.0041 -54.1345 -169.7494 -168.6827 68.1787 -47.4363 -54.0835 -177.2221 67.1629 62.7508 -60.5539 -176.2126 -60.0805 176.6147 60.9561 -175.3161 61.3792 -54.2795 62.0007 173.2913 -62.4097 -174.0896 -62.799 61.5 -59.0766 52.2141 176.513 156.4815 -86.5219 40.1221 -79.8113 37.1853 163.8294 34.7593 151.756 -81.6 175.7518 -3.1516 -0.6986 -179.6021 -175.5593 3.2887 0.5748 179.4227 179.9991 -0.4267 1.0807 -179.3451 -179.6182 0.3982 -0.8111 179.2054 0.515 179.407 -179.6352 -0.7432 179.7268 -0.2168 -0.1351 179.9213 0.0688 -179.6343 179.9236 0.2206 0.0602 -179.5086 179.5027 -0.0661 178.2697 -1.4342 -1.2176 179.0785 1.09 -178.8817 -179.4487 0.5796 -179.8566 0.428 0.0898 -179.6256 -177.9984 1.9808 1.7199 -178.301 -0.2555 179.4488 -179.0802 0.6241 -0.6139 179.4076 179.3697 -0.6088 -179.6946 0.5084 0.0064 -179.7905 -179.7573 0.1355 0.2142 -179.893 -0.3568 179.4462 178.9029 -1.2942 -126.8132 112.7479 -6.1211 53.9007 -66.5381 174.5928 -0.469 179.6352 179.4695 -0.4263 -119.9439 119.7371 -0.2622 60.1151 -60.2039 179.7969</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">324</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="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= 31878 NPrTT= 160078 LenC2= 25639 LenP2D= 76303.</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= 388 RedAO= T EigKep= 3.67D-04 NBF= 388</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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 17 out of a maximum of 324</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="314">3.44984 3.45287 2.80557 2.64772 2.79251 2.64520 2.62223 2.54860 2.62466 2.54764 2.92587 2.92414 2.09476 2.09131 2.92757 2.09590 2.09489 2.90856 2.09852 2.09086 2.89584 2.09182 2.09061 2.08581 2.08670 2.09383 2.09766 2.65017 2.71211 2.65005 2.71047 2.68970 2.75121 2.71127 2.68596 2.75198 2.71080 2.06624 2.06578 2.70231 2.69813 2.63692 2.06826 2.63681 2.06616 2.06740 2.06674 2.62180 2.62106 2.72790 2.85819 2.72719 2.86147 2.06634 2.06609 2.08938 2.09208 2.07966 2.09069 2.09060 2.07997 2.10880 2.06481 2.06900 2.06823 1.99640 1.89475 1.92662 1.89567 1.89073 1.85423 1.98921 1.92355 1.89933 1.89502 1.89491 1.85705 1.99524 1.92102 1.90950 1.87889 1.88782 1.86675 1.96533 1.92420 1.91475 1.90528 1.88473 1.86653 1.91138 1.84172 1.93900 1.93268 1.94053 1.89620 1.86001 1.90777 1.91368 1.95002 1.93203 1.89985 2.02169 2.16072 2.09962 2.02106 2.15915 2.10297 2.09361 2.18278 2.00673 2.09407 2.18242 2.00669 2.09920 2.07992 2.10406 2.09738 2.08218 2.10363 2.15952 2.06309 2.06058 2.15832 2.06441 2.06045 2.09355 2.10500 2.08424 2.09000 2.10965 2.08354 2.11938 2.04587 2.11790 2.12148 2.05036 2.11134 2.08574 2.07628 2.12115 2.08504 2.07527 2.12288 2.13075 2.06286 2.08949 2.13308 2.06075 2.08935 2.07916 2.11352 2.09050 2.07715 2.11464 2.09139 1.94535 1.93471 1.91345 1.87188 1.90395 1.89324 1.94101 1.94227 1.91167 1.87087 1.89747 1.89933 -1.88243 2.31986 0.26793 2.66612 -0.52719 -3.13093 1.04219 -1.03913 3.12931 -0.01123 -0.00103 -3.13933 0.00906 -3.11833 0.00340 -3.13938 -0.00170 3.13880 3.12301 -1.02459 1.00558 1.00315 3.13873 -1.11428 -1.02268 1.11290 -3.14011 1.14124 -0.97566 -3.02207 -3.02259 1.14370 -0.90271 -1.01566 -3.13255 1.10423 1.17332 -0.95916 -3.01032 -0.97783 -3.11032 1.12171 -2.98998 1.16072 -0.89044 1.09697 3.12086 -1.05248 -3.04625 -1.02235 1.08749 -1.03480 0.98909 3.09893 3.04892 -1.15146 0.96903 -1.09113 0.99167 3.11216 0.93218 3.01499 -1.14771 3.11296 -0.03148 0.02114 -3.12330 -3.11361 -0.00225 -0.02594 3.08543 -3.13762 0.00164 0.00295 -3.14097 3.14063 -0.00055 0.00014 -3.14104 0.00314 -3.13556 3.13187 -0.00684 3.12250 -0.02237 -0.00747 3.13084 0.01429 -3.12102 -3.13960 0.00828 -0.00158 -3.14081 3.13868 -0.00055 3.13764 -0.00277 -0.00275 3.14003 0.00081 -3.13987 3.14112 0.00045 -3.12689 0.02475 0.01780 -3.11374 -3.13453 0.00992 0.00594 -3.13278 0.00594 3.13707 -3.10578 0.02535 -0.00469 3.13393 3.13649 -0.00807 -3.13649 0.00726 -0.00115 -3.14058 -3.13963 0.00122 0.00105 -3.14128 -0.00815 3.13132 3.11903 -0.02470 -2.22207 1.97741 -0.11224 0.93338 -1.15032 3.04321 -0.00046 -3.14132 -3.14095 0.00138 -2.09158 2.10704 0.00617 1.04896 -1.03562 -3.13648</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000049 0.000008 0.005409 0.001471</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">-5.835332e-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 20 21 21 22 22 23 24 25 26 27 27 28 28 29 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">25 26 11 13 12 14 19 27 20 28 8 9 33 34 10 35 36 11 37 38 12 39 40 41 42 43 44 17 21 18 22 17 19 25 18 20 26 45 46 23 24 23 47 24 48 49 50 29 30 29 31 30 32 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8255 1.8272 1.4846 1.4011 1.4777 1.3998 1.3876 1.3487 1.3889 1.3482 1.5483 1.5474 1.1085 1.1067 1.5492 1.1091 1.1086 1.5391 1.1105 1.1064 1.5324 1.1069 1.1063 1.1038 1.1042 1.108 1.11 1.4024 1.4352 1.4023 1.4343 1.4233 1.4559 1.4347 1.4214 1.4563 1.4345 1.0934 1.0932 1.43 1.4278 1.3954 1.0945 1.3953 1.0934 1.094 1.0937 1.3874 1.387 1.4436 1.5125 1.4432 1.5142 1.0935 1.0933 1.1057 1.1071 1.1005 1.1063 1.1063 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">11 12 19 20 8 8 8 9 9 33 7 7 7 10 10 35 7 7 7 11 11 37 8 8 8 12 12 39 3 3 3 9 9 41 4 4 4 10 10 43 3 3 17 4 4 18 17 17 19 18 18 20 13 13 15 14 14 16 5 5 15 6 6 16 13 13 23 14 14 24 19 19 21 20 20 22 1 1 15 2 2 16 5 5 29 6 6 30 25 25 27 26 26 28 27 27 27 53 53 54 28 28 28 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">3 4 5 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 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 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">13 14 27 28 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 9 41 42 41 42 42 10 43 44 43 44 44 17 21 21 18 22 22 19 25 25 20 26 26 15 45 45 16 46 46 15 23 23 16 24 24 23 47 47 24 48 48 21 49 49 22 50 50 15 29 29 16 30 30 29 31 31 30 32 32 27 51 51 28 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">120.8437 118.2992 118.5435 118.5013 114.3887 108.559 110.3853 108.6165 108.3265 106.2409 113.9656 110.2134 108.8239 108.5745 108.5761 106.404 114.3114 110.0732 109.4039 107.6559 108.1633 106.9583 112.5958 110.2452 109.7113 109.1722 107.9862 106.9467 109.5016 105.5317 111.103 110.7345 111.181 108.6452 106.5762 109.3015 109.6477 111.7298 110.6917 108.8553 115.8218 123.8168 120.2962 115.7992 123.7084 120.4924 119.9555 125.0641 114.9767 119.9812 125.0451 114.9738 120.2781 119.1666 120.5551 120.1705 119.3 120.5294 123.7324 118.2073 118.06 123.6627 118.282 118.0553 119.9514 120.6179 119.4083 119.7478 120.8757 119.3764 121.4343 117.2229 121.3403 121.552 117.4785 120.9693 119.5043 118.9622 121.5325 119.4625 118.9028 121.6347 122.0837 118.1907 119.7206 122.2168 118.0706 119.7125 119.1277 121.0957 119.7765 119.0104 121.1612 119.8283 111.4565 110.8552 109.6306 107.2515 109.0855 108.4786 111.2124 111.2824 109.5296 107.1938 108.7201 108.8211</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="146">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">13 13 13 11 11 14 14 14 12 12 27 27 19 19 28 28 20 20 9 9 9 33 33 33 34 34 34 8 8 8 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 3 3 21 21 3 3 17 17 4 4 22 22 4 4 18 18 19 19 25 25 17 17 25 25 17 17 19 19 20 20 26 26 18 18 26 26 18 18 20 20 5 5 15 15 6 6 16 16 13 13 47 47 14 14 48 48 1 1 15 15 2 2 16 16 5 5 31 31 5 5 5 29 29 29 6 6 32 32 6 6 6 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">11 11 11 13 13 12 12 12 14 14 19 19 27 27 20 20 28 28 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 17 17 17 17 19 19 19 19 25 25 25 25 18 18 18 18 20 20 20 20 26 26 26 26 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 29 29 29 29 31 31 31 31 31 31 30 30 30 30 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">9 41 42 17 21 10 43 44 18 22 15 23 29 31 16 24 30 32 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 3 41 42 3 41 42 3 41 42 4 43 44 4 43 44 4 43 44 15 45 15 45 23 47 23 47 16 46 16 46 24 48 24 48 13 45 13 45 5 23 5 23 1 29 1 29 14 46 14 46 6 24 6 24 2 30 2 30 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 50 27 51 27 51 28 52 28 52 25 51 25 51 53 54 55 53 54 55 26 52 26 52 56 57 58 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">-107.9635 132.8112 15.2346 152.8928 -30.0446 -179.3558 59.7444 -59.5063 179.2653 -0.6829 -0.06 -179.8769 0.5191 -178.6614 0.1972 -179.8668 -0.0974 179.8415 178.9716 -58.6755 57.6495 57.508 179.8609 -63.814 -58.5634 63.7895 -179.8855 65.4101 -55.883 -173.1381 -173.1579 65.5489 -51.7061 -58.1677 -179.4609 63.2841 67.2401 -54.9433 -172.4694 -56.008 -178.1915 64.2824 -171.3004 66.5161 -51.01 62.803 178.767 -60.349 -174.5796 -58.6156 62.2684 -59.3296 56.6344 177.5184 174.6899 -65.977 55.5179 -62.523 56.8102 178.3051 53.4109 172.744 -65.7611 178.3836 -1.7833 1.2099 -178.957 -178.4163 -0.1477 -1.4787 176.7899 -179.78 0.0905 0.1701 -179.9594 179.9482 -0.0324 0.0023 -179.9783 0.1751 -179.6557 179.4381 -0.3926 178.9064 -1.2765 -0.4282 179.389 0.8198 -178.8187 -179.8845 0.477 -0.0855 -179.9544 179.8392 -0.0296 179.7715 -0.1647 -0.1606 179.9033 0.0463 -179.901 179.9744 0.027 -179.1518 1.4175 1.0207 -178.4099 -179.5981 0.567 0.3416 -179.4934 0.3335 179.7407 -177.9561 1.4512 -0.2643 179.5649 179.7166 -0.4542 -179.71 0.413 -0.0696 -179.9466 -179.8862 0.0702 0.0614 -179.9821 -0.4645 179.414 178.7037 -1.4177 -127.2245 113.3873 -6.3475 53.575 -65.8132 174.452 -0.0283 -179.9853 -179.9663 0.0767 -119.9015 120.6605 0.2942 60.0391 -59.399</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="0.62754"
                                 y3="-1.040493"
                                 z3="-4.304495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.808672"
                                 y3="2.7371"
                                 z3="3.957056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.931157"
                                 y3="-1.083425"
                                 z3="-1.421457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.693967"
                                 y3="2.187074"
                                 z3="1.477626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.305567"
                                 y3="-2.384148"
                                 z3="-0.079537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.445388"
                                 y3="0.720421"
                                 z3="-0.051685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.769197"
                                 y3="1.662217"
                                 z3="-0.246556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.333366"
                                 y3="1.593755"
                                 z3="1.222008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.05577"
                                 y3="0.8816"
                                 z3="-0.534416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.02706"
                                 y3="2.353244"
                                 z3="1.47665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.898862"
                                 y3="-0.63469"
                                 z3="-0.428624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.857116"
                                 y3="1.751978"
                                 z3="0.700638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.640932"
                                 y3="-1.353871"
                                 z3="-1.022171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.552051"
                                 y3="1.809338"
                                 z3="1.038574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.350022"
                                 y3="-1.603403"
                                 z3="-1.742295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.902176"
                                 y3="1.744529"
                                 z3="1.589541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.695219"
                                 y3="-1.25591"
                                 z3="-2.0285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.573242"
                                 y3="2.089598"
                                 z3="1.934767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.994258"
                                 y3="-2.034149"
                                 z3="-0.42954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.167556"
                                 y3="1.117479"
                                 z3="0.335124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.300297"
                                 y3="-1.780151"
                                 z3="0.298997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.802578"
                                 y3="1.204211"
                                 z3="-0.230736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.003866"
                                 y3="-2.115532"
                                 z3="0.586712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.088081"
                                 y3="0.872592"
                                 z3="-0.57372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.281865"
                                 y3="-1.552024"
                                 z3="-2.697991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.040915"
                                 y3="1.972214"
                                 z3="2.432645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.264805"
                                 y3="-2.313309"
                                 z3="-1.002002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.466707"
                                 y3="0.951264"
                                 z3="0.771453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.997813"
                                 y3="-1.893186"
                                 z3="-2.359035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.299062"
                                 y3="1.595837"
                                 z3="2.052576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.659553"
                                 y3="-2.664985"
                                 z3="-0.610073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.833332"
                                 y3="0.523437"
                                 z3="0.347332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.914027"
                                 y3="2.720884"
                                 z3="-0.541359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.963081"
                                 y3="1.278732"
                                 z3="-0.905671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.218005"
                                 y3="0.538202"
                                 z3="1.537522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.128299"
                                 y3="2.014229"
                                 z3="1.869561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.867589"
                                 y3="1.209081"
                                 z3="0.14501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.39778"
                                 y3="1.13429"
                                 z3="-1.561176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.13993"
                                 y3="3.425623"
                                 z3="1.224247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.783269"
                                 y3="2.336647"
                                 z3="2.561995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.812455"
                                 y3="-1.167044"
                                 z3="-0.757922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.619505"
                                 y3="-0.968783"
                                 z3="0.583996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.770833"
                                 y3="2.153424"
                                 z3="-0.322063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.868777"
                                 y3="0.647228"
                                 z3="0.687747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.992087"
                                 y3="-0.933439"
                                 z3="-3.026232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.343678"
                                 y3="2.561656"
                                 z3="2.889353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.083005"
                                 y3="-1.85015"
                                 z3="1.054631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.018244"
                                 y3="1.008124"
                                 z3="-0.918392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.7037"
                                 y3="-2.454777"
                                 z3="1.582129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.319202"
                                 y3="0.416963"
                                 z3="-1.540125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.816125"
                                 y3="-1.86118"
                                 z3="-3.077182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.169271"
                                 y3="1.765436"
                                 z3="2.683662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.093087"
                                 y3="-3.423439"
                                 z3="-1.275048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.316153"
                                 y3="-1.776716"
                                 z3="-0.63948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.712312"
                                 y3="-3.058784"
                                 z3="0.418969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.519281"
                                 y3="1.38085"
                                 z3="0.290523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.261195"
                                 y3="-0.204176"
                                 z3="1.051316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.825579"
                                 y3="0.049208"
                                 z3="-0.648179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                        </bondArray>
                        <formula concise="C26H26Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">443.19639999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H26Cl2N2O2/c1-17-13-23(27)21-15-19(7-9-25(21)29-17)31-11-5-3-4-6-12-32-20-8-10-26-22(16-20)24(28)14-18(2)30-26/h7-10,13-16H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,7,8,9,10,21,22,23,24,11,12,29,30,17,18,27,28,13,14,15,16,25,26,19,20,1,2,5,6,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:58ClClOON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s3;s4;;;s13s15;s14s16;s5s15;s6s16;s13;s14;s19s21;s20s22;s1s15;s2s16;s5;s6;s25s27;s26s28;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;s29;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1833847 0.0762523 0.0600834</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-13.99091 -9.97613 -9.97452 -9.96835 -9.96451 -9.96134 -9.94996 -9.94848 -9.94595 -9.94543 -9.93789 -9.93524 -9.92650 -9.92248 -9.92066 -9.91872 -9.91520 -9.91099 -9.91032 -9.90770 -9.90707 -9.90058 -9.90038 -9.89989 -9.89852 -9.88766 -9.88044 -9.20028 -9.19386 -7.02542 -7.01900 -7.01236 -7.01150 -7.00595 -7.00509 -0.98908 -0.97977 -0.87789 -0.87297 -0.83241 -0.82616 -0.79012 -0.78042 -0.74968 -0.72510 -0.72091 -0.71522 -0.70743 -0.70065 -0.69200 -0.67907 -0.65895 -0.64282 -0.62981 -0.61093 -0.59284 -0.58222 -0.56090 -0.55234 -0.55033 -0.53962 -0.53458 -0.51933 -0.49632 -0.48992 -0.48390 -0.48129 -0.46328 -0.45544 -0.45088 -0.44795 -0.44005 -0.43195 -0.41896 -0.40998 -0.40333 -0.40158 -0.39858 -0.39656 -0.39437 -0.39192 -0.38762 -0.38451 -0.37710 -0.37560 -0.37088 -0.36835 -0.36206 -0.35909 -0.34950 -0.34410 -0.34375 -0.33848 -0.33706 -0.33635 -0.33091 -0.32712 -0.32592 -0.32115 -0.31703 -0.31101 -0.29712 -0.29623 -0.29145 -0.28261 -0.28018 -0.27684 -0.27608 -0.26571 -0.26404 -0.25854 -0.25096 -0.23004 -0.22263 -0.20417 -0.20287 -0.19619 -0.18700</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="265">-0.08674 -0.07857 -0.05203 -0.04249 -0.02528 -0.01549 0.01476 0.02162 0.03109 0.04394 0.04678 0.05625 0.06782 0.07892 0.08005 0.09126 0.09779 0.10208 0.10754 0.11108 0.11429 0.12371 0.12646 0.12905 0.13140 0.13268 0.13678 0.14133 0.14426 0.14569 0.15032 0.15093 0.15620 0.15788 0.16137 0.16329 0.16502 0.17037 0.17367 0.17584 0.18133 0.18587 0.19252 0.19438 0.19635 0.20013 0.20205 0.20414 0.20705 0.21453 0.21752 0.22192 0.23033 0.23398 0.23826 0.24495 0.24807 0.25264 0.25453 0.26086 0.26370 0.26881 0.27389 0.27882 0.28025 0.28544 0.28657 0.28876 0.29198 0.29712 0.30112 0.30386 0.30679 0.31711 0.31788 0.31882 0.32483 0.32962 0.33209 0.33299 0.33953 0.34171 0.34590 0.34778 0.35212 0.35579 0.35988 0.36528 0.36951 0.37176 0.37602 0.38164 0.38440 0.38964 0.39138 0.39545 0.39918 0.40208 0.40521 0.40817 0.40912 0.41699 0.41804 0.42524 0.42844 0.43244 0.44144 0.44414 0.45192 0.45674 0.46238 0.46526 0.46816 0.47378 0.48202 0.48715 0.49134 0.50011 0.50829 0.51191 0.52275 0.52632 0.53405 0.53848 0.54727 0.55698 0.56233 0.56685 0.57097 0.57490 0.58697 0.59437 0.60425 0.61463 0.62550 0.62752 0.64232 0.64674 0.65098 0.65389 0.66458 0.66845 0.67937 0.68250 0.68399 0.69196 0.69584 0.70374 0.70692 0.71629 0.72872 0.73916 0.74811 0.76843 0.78156 0.79617 0.80734 0.81300 0.82263 0.83298 0.84614 0.85573 0.86055 0.86974 0.87134 0.88504 0.90209 0.91709 0.91858 0.92761 0.93628 0.94625 0.94951 0.95833 0.96617 0.97503 0.98614 0.99242 0.99826 1.00348 1.00957 1.01537 1.02104 1.04839 1.05225 1.05587 1.06725 1.07307 1.08690 1.09893 1.10749 1.11603 1.12488 1.12932 1.14157 1.15020 1.15939 1.16888 1.18895 1.19174 1.19988 1.20344 1.21384 1.23155 1.24572 1.25001 1.27211 1.28888 1.30349 1.30751 1.32068 1.33198 1.34482 1.35521 1.36288 1.38049 1.40919 1.43300 1.45788 1.47291 1.48643 1.51962 1.54152 1.81843 1.84201 5.86685 5.87132 5.89734 5.90271 5.93058 5.93572 8.89914 8.90919 22.28111 22.29640 22.46198 22.48030 22.48382 22.52352 22.52851 22.53631 22.56195 22.58158 22.58949 22.61570 22.62308 22.63751 22.64656 22.66245 22.67185 22.68375 22.68544 22.69461 22.73186 22.74230 22.74935 22.76671 22.78890 22.81128 31.56976 31.58118 41.57838 41.58451 217.82255 217.83417</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="388">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="388">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|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|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="cc:eigenvalues" size="388">-100.71899 -100.71258 -18.79667 -18.78872 -13.99290 -13.99091 -9.97613 -9.97452 -9.96835 -9.96451 -9.96134 -9.94996 -9.94848 -9.94595 -9.94543 -9.93789 -9.93524 -9.92650 -9.92248 -9.92066 -9.91872 -9.91520 -9.91099 -9.91032 -9.90770 -9.90707 -9.90058 -9.90038 -9.89989 -9.89852 -9.88766 -9.88044 -9.20028 -9.19386 -7.02542 -7.01900 -7.01236 -7.01150 -7.00595 -7.00509 -0.98908 -0.97977 -0.87789 -0.87297 -0.83241 -0.82616 -0.79012 -0.78042 -0.74968 -0.72510 -0.72091 -0.71522 -0.70743 -0.70065 -0.69200 -0.67907 -0.65895 -0.64282 -0.62981 -0.61093 -0.59284 -0.58222 -0.56090 -0.55234 -0.55033 -0.53962 -0.53458 -0.51933 -0.49632 -0.48992 -0.48390 -0.48129 -0.46328 -0.45544 -0.45088 -0.44795 -0.44005 -0.43195 -0.41896 -0.40998 -0.40333 -0.40158 -0.39858 -0.39656 -0.39437 -0.39192 -0.38762 -0.38451 -0.37710 -0.37560 -0.37088 -0.36835 -0.36206 -0.35909 -0.34950 -0.34410 -0.34375 -0.33848 -0.33706 -0.33635 -0.33091 -0.32712 -0.32592 -0.32115 -0.31703 -0.31101 -0.29712 -0.29623 -0.29145 -0.28261 -0.28018 -0.27684 -0.27608 -0.26571 -0.26404 -0.25854 -0.25096 -0.23004 -0.22263 -0.20417 -0.20287 -0.19619 -0.18700 -0.08674 -0.07857 -0.05203 -0.04249 -0.02528 -0.01549 0.01476 0.02162 0.03109 0.04394 0.04678 0.05625 0.06782 0.07892 0.08005 0.09126 0.09779 0.10208 0.10754 0.11108 0.11429 0.12371 0.12646 0.12905 0.13140 0.13268 0.13678 0.14133 0.14426 0.14569 0.15032 0.15093 0.15620 0.15788 0.16137 0.16329 0.16502 0.17037 0.17367 0.17584 0.18133 0.18587 0.19252 0.19438 0.19635 0.20013 0.20205 0.20414 0.20705 0.21453 0.21752 0.22192 0.23033 0.23398 0.23826 0.24495 0.24807 0.25264 0.25453 0.26086 0.26370 0.26881 0.27389 0.27882 0.28025 0.28544 0.28657 0.28876 0.29198 0.29712 0.30112 0.30386 0.30679 0.31711 0.31788 0.31882 0.32483 0.32962 0.33209 0.33299 0.33953 0.34171 0.34590 0.34778 0.35212 0.35579 0.35988 0.36528 0.36951 0.37176 0.37602 0.38164 0.38440 0.38964 0.39138 0.39545 0.39918 0.40208 0.40521 0.40817 0.40912 0.41699 0.41804 0.42524 0.42844 0.43244 0.44144 0.44414 0.45192 0.45674 0.46238 0.46526 0.46816 0.47378 0.48202 0.48715 0.49134 0.50011 0.50829 0.51191 0.52275 0.52632 0.53405 0.53848 0.54727 0.55698 0.56233 0.56685 0.57097 0.57490 0.58697 0.59437 0.60425 0.61463 0.62550 0.62752 0.64232 0.64674 0.65098 0.65389 0.66458 0.66845 0.67937 0.68250 0.68399 0.69196 0.69584 0.70374 0.70692 0.71629 0.72872 0.73916 0.74811 0.76843 0.78156 0.79617 0.80734 0.81300 0.82263 0.83298 0.84614 0.85573 0.86055 0.86974 0.87134 0.88504 0.90209 0.91709 0.91858 0.92761 0.93628 0.94625 0.94951 0.95833 0.96617 0.97503 0.98614 0.99242 0.99826 1.00348 1.00957 1.01537 1.02104 1.04839 1.05225 1.05587 1.06725 1.07307 1.08690 1.09893 1.10749 1.11603 1.12488 1.12932 1.14157 1.15020 1.15939 1.16888 1.18895 1.19174 1.19988 1.20344 1.21384 1.23155 1.24572 1.25001 1.27211 1.28888 1.30349 1.30751 1.32068 1.33198 1.34482 1.35521 1.36288 1.38049 1.40919 1.43300 1.45788 1.47291 1.48643 1.51962 1.54152 1.81843 1.84201 5.86685 5.87132 5.89734 5.90271 5.93058 5.93572 8.89914 8.90919 22.28111 22.29640 22.46198 22.48030 22.48382 22.52352 22.52851 22.53631 22.56195 22.58158 22.58949 22.61570 22.62308 22.63751 22.64656 22.66245 22.67185 22.68375 22.68544 22.69461 22.73186 22.74230 22.74935 22.76671 22.78890 22.81128 31.56976 31.58118 41.57838 41.58451 217.82255 217.83417</array>
                     <matrix cols="388"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="2.419537"
                                 y3="-2.715589"
                                 z3="0.200949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.218526"
                                 y3="0.665665"
                                 z3="-0.160518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.233813"
                                 y3="-1.653172"
                                 z3="-2.651526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.257958"
                                 y3="2.722665"
                                 z3="2.213666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.003182"
                                 y3="-2.995385"
                                 z3="-1.030799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.676639"
                                 y3="1.454716"
                                 z3="0.687988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.958998"
                                 y3="-2.246426"
                                 z3="-2.264065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.532056"
                                 y3="2.383724"
                                 z3="1.782879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.303713"
                                 y3="-3.622908"
                                 z3="-0.580767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.060168"
                                 y3="1.074157"
                                 z3="0.204317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.761931"
                                 y3="2.95602"
                                 z3="-0.242234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.873807"
                                 y3="1.540232"
                                 z3="-0.830817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.243568"
                                 y3="0.407141"
                                 z3="1.439344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.157195"
                                 y3="1.832565"
                                 z3="1.974973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.846694"
                                 y3="1.514542"
                                 z3="0.021637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.249588"
                                 y3="1.623005"
                                 z3="-1.653427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.056274"
                                 y3="3.257764"
                                 z3="1.673025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.895605"
                                 y3="1.979193"
                                 z3="2.898802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.951095"
                                 y3="-0.694579"
                                 z3="-1.116158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.797628"
                                 y3="-0.76272"
                                 z3="0.255641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.76815"
                                 y3="1.871286"
                                 z3="0.026468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.724841"
                                 y3="0.503926"
                                 z3="1.202587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.797053"
                                 y3="-0.574995"
                                 z3="-3.076532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.545341"
                                 y3="3.160639"
                                 z3="2.80201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.510361"
                                 y3="-2.30725"
                                 z3="0.52753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.076847"
                                 y3="0.487192"
                                 z3="-0.303967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.298952"
                                 y3="-3.328736"
                                 z3="1.098942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.421539"
                                 y3="-0.02075"
                                 z3="-0.987399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.859786"
                                 y3="-2.156553"
                                 z3="-2.87738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.421161"
                                 y3="2.806807"
                                 z3="2.258113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.739101"
                                 y3="-4.26208"
                                 z3="-1.37094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.053143"
                                 y3="-2.845224"
                                 z3="-0.337491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.128479"
                                 y3="-4.232011"
                                 z3="0.318889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.619698"
                                 y3="1.961679"
                                 z3="-0.146712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.655415"
                                 y3="0.611449"
                                 z3="1.013936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.975196"
                                 y3="0.358382"
                                 z3="-0.627497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C26H26Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">443.19639999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H26Cl2N2O2/c1-17-13-23(27)21-15-19(7-9-25(21)29-17)31-11-5-3-4-6-12-32-20-8-10-26-22(16-20)24(28)14-18(2)30-26/h7-10,13-16H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,7,8,9,10,21,22,23,24,11,12,29,30,17,18,27,28,13,14,15,16,25,26,19,20,1,2,5,6,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:58ClClOON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s3;s4;;;s13s15;s14s16;s5s15;s6s16;s13;s14;s19s21;s20s22;s1s15;s2s16;s5;s6;s25s27;s26s28;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;s29;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1628387 0.0696375 0.0548800</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= 365 365 365 365 365 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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= 31878 NPrTT= 160078 LenC2= 25032 LenP2D= 73565.</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= 388 RedAO= T EigKep= 3.95D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 368 368 368 368 368 MxSgAt= 58 MxSgA2= 58.</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">-2184.03053722997</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.15754224766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127005017691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.44367519173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286132944066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2181.65146461604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.792210575682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.13926040530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.487795789252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.53264916170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.393388756404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57224330172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039594140023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57343256844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001189266713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57442836706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000995798627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57447366355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045296488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57466517840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191514844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57468196273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016784336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57467242568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009537056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57468599100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013565325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57468641003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000419031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57468642587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57468642627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57468642655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.57468642661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</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">-2184.57468643</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.177094085030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.218899428536e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.297393959389e+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=      474954 IEndB=      474954 NGot=   939524096 MDV=   939216715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939216715 LenY=   939065730</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">1.14739915e+00 1.48008124e-01 1.83174995e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">17 17 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008997799 0.014122772 -0.045210479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005675832 0.021013481 0.042343383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004269440 -0.000152329 -0.005790294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006100937 0.003684579 0.002895847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009602840 -0.001583971 0.011063817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011000501 -0.002587008 -0.010169664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001395538 0.001499978 -0.003168847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003644837 0.002676525 0.004281390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008675527 0.005483126 -0.006471949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004360334 0.000596658 0.005965869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015412141 -0.004889120 -0.005553952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669647 0.006628130 0.009222496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000598923 -0.002188989 0.000802214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001944489 0.001153295 -0.000400672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002510533 0.002856024 -0.007376589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498313 0.003637013 0.007605059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011327387 -0.002281178 -0.004174740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010915949 -0.000297170 0.001522281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009855590 -0.006404791 0.015621082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007094467 -0.007943428 -0.015213418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016377007 0.003261249 -0.004018077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015105843 0.003749447 0.003537004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020123142 -0.005189710 0.001650270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019772954 -0.002190138 -0.001611557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005266212 -0.006325665 0.026564028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007816257 -0.010714394 -0.024904426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000636196 0.000000491 -0.008408838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002358193 0.003103998 0.007676449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013517173 -0.006749437 0.012007143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012412041 -0.007414513 -0.012060661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012154588 -0.001941188 0.008605246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009458856 -0.005205669 -0.008098043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000389661 0.000340601 0.001340027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001551974 0.000628282 0.001051971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002125776 0.000410541 0.000153468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001408500 0.000612186 -0.001057683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000237228 -0.000249358 0.002010932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019204 -0.003371356 0.001749356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000443190 -0.000580999 -0.002020772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001139630 -0.003126572 -0.004592879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003016538 0.004581697 0.007702617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003712046 0.001706993 0.000477013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003147535 -0.000817715 -0.003979249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003431408 -0.000764898 -0.001911720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001690838 0.000550417 -0.001233801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001460505 0.000837882 0.001301263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001248198 -0.002849527 0.003187939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001689253 -0.000717804 -0.002058483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001370526 -0.000141106 -0.000627129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001283468 0.000642456 0.000694811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001546582 0.000399967 -0.002603414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002249992 0.000884652 0.002639394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002297453 -0.002452141 -0.004755518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001711277 0.001069773 -0.001992144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004280158 0.000606667 -0.000676457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003543361 0.003382157 0.001714472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002830534 -0.001820738 0.004158366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003827946 0.000829876 0.000596247</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045210479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008175093</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">-2184.59828846357</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59830733526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018871691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59830719380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000141456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59830745639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59830749628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59830750535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59830750581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59830750584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59830750584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-2184.59830751</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.175707999622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.193794066226e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.172566262654e+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=      474954 IEndB=      474954 NGot=   939524096 MDV=   939216715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939216715 LenY=   939065730</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="388">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
                     <array dataType="xsd:string" dictRef="x:label" size="388">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 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 V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21090.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T00:20:36.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.27072561e+00 -1.39442289e-01 2.12438162e-01</array>
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                         units="nonsi:debye">1.2707256 -0.1394423 0.2124382</array>
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                        id="a26"
                        x3="-4.25795795"
                        y3="2.72266515"
                        z3="2.21366622"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.00318223"
                        y3="-2.9953852"
                        z3="-1.03079859"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.67663872"
                        y3="1.45471598"
                        z3="0.68798809"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.95899837"
                        y3="-2.24642622"
                        z3="-2.26406454"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.53205635"
                        y3="2.38372383"
                        z3="1.78287878"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.30371326"
                        y3="-3.62290803"
                        z3="-0.58076669"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.06016782"
                        y3="1.07415709"
                        z3="0.2043166"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.76193141"
                        y3="2.95601979"
                        z3="-0.24223372"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.87380666"
                        y3="1.54023218"
                        z3="-0.83081703"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.2435682"
                        y3="0.40714074"
                        z3="1.43934351"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.15719541"
                        y3="1.83256476"
                        z3="1.97497268"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.84669419"
                        y3="1.51454215"
                        z3="0.02163655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.24958821"
                        y3="1.6230047"
                        z3="-1.65342723"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.05627376"
                        y3="3.25776412"
                        z3="1.67302482"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.89560494"
                        y3="1.9791929"
                        z3="2.89880172"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.95109451"
                        y3="-0.69457897"
                        z3="-1.11615811"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.79762842"
                        y3="-0.76271956"
                        z3="0.25564061"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.76815042"
                        y3="1.87128608"
                        z3="0.02646783"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.7248414"
                        y3="0.50392575"
                        z3="1.20258692"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.79705325"
                        y3="-0.57499489"
                        z3="-3.07653171"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.5453414"
                        y3="3.16063885"
                        z3="2.80200972"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.51036085"
                        y3="-2.30725019"
                        z3="0.52752952"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.07684698"
                        y3="0.48719155"
                        z3="-0.30396708"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.29895246"
                        y3="-3.32873637"
                        z3="1.09894246"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.42153888"
                        y3="-0.02074954"
                        z3="-0.98739864"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.85978592"
                        y3="-2.15655258"
                        z3="-2.87737994"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.4211609"
                        y3="2.80680683"
                        z3="2.25811271"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.73910071"
                        y3="-4.26208023"
                        z3="-1.37094042"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.05314281"
                        y3="-2.84522351"
                        z3="-0.33749129"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.12847897"
                        y3="-4.23201058"
                        z3="0.3188894"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.61969817"
                        y3="1.96167889"
                        z3="-0.14671245"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.65541477"
                        y3="0.61144852"
                        z3="1.01393637"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.9751957"
                        y3="0.35838198"
                        z3="-0.62749726"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.19639999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H26Cl2N2O2/c1-17-13-23(27)21-15-19(7-9-25(21)29-17)31-11-5-3-4-6-12-32-20-8-10-26-22(16-20)24(28)14-18(2)30-26/h7-10,13-16H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,7,8,9,10,21,22,23,24,11,12,29,30,17,18,27,28,13,14,15,16,25,26,19,20,1,2,5,6,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:58ClClOON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s3;s4;;;s13s15;s14s16;s5s15;s6s16;s13;s14;s19s21;s20s22;s1s15;s2s16;s5;s6;s25s27;s26s28;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;s29;s30;s31;s31;s31;s32;s32;s32;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237551</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H26Cl2N2O2)]</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="Cl"
                        id="a1"
                        x3="0.28256"
                        y3="-0.70037"
                        z3="-4.20794"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.07837"
                        y3="3.89673"
                        z3="3.60219"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.9689"
                        y3="-0.73926"
                        z3="-1.72333"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.6028"
                        y3="2.22045"
                        z3="1.7625"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.08236"
                        y3="-3.14576"
                        z3="-0.24473"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.61394"
                        y3="0.90403"
                        z3="0.06755"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.68736"
                        y3="1.85395"
                        z3="-0.14933"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.32773"
                        y3="1.50613"
                        z3="1.31594"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.01013"
                        y3="1.22547"
                        z3="-0.64902"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.01482"
                        y3="2.16063"
                        z3="1.81401"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.98931"
                        y3="-0.31121"
                        z3="-0.73366"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.77489"
                        y3="1.60833"
                        z3="1.10279"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.77145"
                        y3="-1.33637"
                        z3="-1.30794"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.67347"
                        y3="1.86939"
                        z3="1.30718"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.42155"
                        y3="-1.76604"
                        z3="-1.85464"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.08455"
                        y3="2.17403"
                        z3="1.59733"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.67561"
                        y3="-1.16985"
                        z3="-2.16717"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.74786"
                        y3="2.46851"
                        z3="1.98046"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.27243"
                        y3="-2.54929"
                        z3="-0.63648"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.34066"
                        y3="1.24941"
                        z3="0.50177"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.64532"
                        y3="-2.13069"
                        z3="-0.11931"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.90979"
                        y3="0.95812"
                        z3="0.22507"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.41954"
                        y3="-2.71559"
                        z3="0.20095"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.21853"
                        y3="0.66567"
                        z3="-0.16052"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.23381"
                        y3="-1.65317"
                        z3="-2.65153"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.25796"
                        y3="2.72267"
                        z3="2.21367"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.00318"
                        y3="-2.99539"
                        z3="-1.0308"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.67664"
                        y3="1.45472"
                        z3="0.68799"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.9590"
                        y3="-2.24643"
                        z3="-2.26406"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.53206"
                        y3="2.38372"
                        z3="1.78288"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.30371"
                        y3="-3.62291"
                        z3="-0.58077"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.06017"
                        y3="1.07416"
                        z3="0.20432"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.76193"
                        y3="2.95602"
                        z3="-0.24223"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.87381"
                        y3="1.54023"
                        z3="-0.83082"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.24357"
                        y3="0.40714"
                        z3="1.43934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.15719"
                        y3="1.83257"
                        z3="1.97497"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.84669"
                        y3="1.51454"
                        z3="0.02164"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.24959"
                        y3="1.62301"
                        z3="-1.65343"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.05627"
                        y3="3.25776"
                        z3="1.67303"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.89561"
                        y3="1.97919"
                        z3="2.8988"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.9511"
                        y3="-0.69458"
                        z3="-1.11616"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.79763"
                        y3="-0.76272"
                        z3="0.25564"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.76815"
                        y3="1.87129"
                        z3="0.02647"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.72484"
                        y3="0.50393"
                        z3="1.20259"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.79705"
                        y3="-0.5750"
                        z3="-3.07653"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.54534"
                        y3="3.16064"
                        z3="2.80201"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.51036"
                        y3="-2.30725"
                        z3="0.52753"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.07685"
                        y3="0.48719"
                        z3="-0.30397"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.29895"
                        y3="-3.32874"
                        z3="1.09894"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.42154"
                        y3="-0.02075"
                        z3="-0.9874"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.85979"
                        y3="-2.15655"
                        z3="-2.87738"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.42116"
                        y3="2.80681"
                        z3="2.25811"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.7391"
                        y3="-4.26208"
                        z3="-1.37094"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.05314"
                        y3="-2.84522"
                        z3="-0.33749"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.12848"
                        y3="-4.23201"
                        z3="0.31889"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.6197"
                        y3="1.96168"
                        z3="-0.14671"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.65542"
                        y3="0.61145"
                        z3="1.01394"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.9752"
                        y3="0.35838"
                        z3="-0.6275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C26H26Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.19639999999964</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/C26H26Cl2N2O2/c1-17-13-23(27)21-15-19(7-9-25(21)29-17)31-11-5-3-4-6-12-32-20-8-10-26-22(16-20)24(28)14-18(2)30-26/h7-10,13-16H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,7,8,9,10,21,22,23,24,11,12,29,30,17,18,27,28,13,14,15,16,25,26,19,20,1,2,5,6,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:58ClClOON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s3;s4;;;s13s15;s14s16;s5s15;s6s16;s13;s14;s19s21;s20s22;s1s15;s2s16;s5;s6;s25s27;s26s28;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;s29;s30;s31;s31;s31;s32;s32;s32;/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-25910.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=000237551-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=7GB</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">000237551</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 35 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">3 3 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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">0.000216 0.000050 0.082381 0.022716</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">-1.632329e-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">3405.0680871952</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">896</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H26Cl2N2O2</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="Cl"
                                 id="a1"
                                 x3="1.774647"
                                 y3="3.010317"
                                 z3="2.548594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.716176"
                                 y3="-3.056575"
                                 z3="-0.320117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.389341"
                                 y3="-0.276304"
                                 z3="0.482521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.432235"
                                 y3="-2.663176"
                                 z3="-0.138592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.187972"
                                 y3="2.515741"
                                 z3="-2.049041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.364637"
                                 y3="1.335572"
                                 z3="0.466761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.949504"
                                 y3="-2.918226"
                                 z3="0.960657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.311343"
                                 y3="-3.381478"
                                 z3="-0.371806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.48136"
                                 y3="-2.709083"
                                 z3="0.896756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.781524"
                                 y3="-3.612048"
                                 z3="-0.290195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.926302"
                                 y3="-1.562502"
                                 z3="-0.028636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.00138"
                                 y3="-2.312421"
                                 z3="-0.065123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.347129"
                                 y3="0.382239"
                                 z3="-0.183133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.37466"
                                 y3="-1.64067"
                                 z3="0.02187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.468566"
                                 y3="1.941526"
                                 z3="0.029242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.752916"
                                 y3="-1.064592"
                                 z3="0.070296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.534273"
                                 y3="1.201191"
                                 z3="0.614005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.71878"
                                 y3="-2.029052"
                                 z3="-0.073342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.217016"
                                 y3="1.846828"
                                 z3="-1.401628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.417455"
                                 y3="0.330564"
                                 z3="0.31886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.128061"
                                 y3="0.303401"
                                 z3="-1.59929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.028634"
                                 y3="-0.270695"
                                 z3="0.268149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.082881"
                                 y3="1.019969"
                                 z3="-2.183541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.037034"
                                 y3="0.68262"
                                 z3="0.414117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.569476"
                                 y3="2.798837"
                                 z3="0.746982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.157462"
                                 y3="-1.344582"
                                 z3="-0.010933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.368801"
                                 y3="3.299436"
                                 z3="-1.318503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.669437"
                                 y3="1.007615"
                                 z3="0.380342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.538195"
                                 y3="3.469059"
                                 z3="0.105004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.108199"
                                 y3="-0.345811"
                                 z3="0.138531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.768831"
                                 y3="4.000445"
                                 z3="-2.027077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.693822"
                                 y3="2.11028"
                                 z3="0.546713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.727856"
                                 y3="-3.674865"
                                 z3="1.739838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.483531"
                                 y3="-1.974914"
                                 z3="1.303808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.514821"
                                 y3="-2.640957"
                                 z3="-1.172006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.794513"
                                 y3="-4.327071"
                                 z3="-0.690095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.9785"
                                 y3="-3.637795"
                                 z3="0.545287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.866718"
                                 y3="-2.501481"
                                 z3="1.912925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.544332"
                                 y3="-4.323996"
                                 z3="0.52354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.422049"
                                 y3="-4.067513"
                                 z3="-1.232123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.024358"
                                 y3="-1.451434"
                                 z3="-0.013012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.604412"
                                 y3="-1.742103"
                                 z3="-1.069529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.219679"
                                 y3="-1.869457"
                                 z3="0.926743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.244257"
                                 y3="-1.567912"
                                 z3="-0.851816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.728422"
                                 y3="1.26066"
                                 z3="1.688394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.960391"
                                 y3="-3.078561"
                                 z3="-0.260847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.791405"
                                 y3="-0.292806"
                                 z3="-2.233621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.017242"
                                 y3="0.039086"
                                 z3="0.343197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.897928"
                                 y3="0.979742"
                                 z3="-3.261064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.796028"
                                 y3="1.731379"
                                 z3="0.609395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.14241"
                                 y3="4.12143"
                                 z3="0.658935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.176851"
                                 y3="-0.56798"
                                 z3="0.075451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.764596"
                                 y3="5.086961"
                                 z3="-1.822281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.746468"
                                 y3="3.606357"
                                 z3="-1.688639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.684245"
                                 y3="3.83849"
                                 z3="-3.1123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.36331"
                                 y3="1.908673"
                                 z3="1.404111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.332373"
                                 y3="2.20406"
                                 z3="-0.351819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.179046"
                                 y3="3.067946"
                                 z3="0.718032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C26H26Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">443.19639999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H26Cl2N2O2/c1-17-13-23(27)21-15-19(7-9-25(21)29-17)31-11-5-3-4-6-12-32-20-8-10-26-22(16-20)24(28)14-18(2)30-26/h7-10,13-16H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,7,8,9,10,21,22,23,24,11,12,29,30,17,18,27,28,13,14,15,16,25,26,19,20,1,2,5,6,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:58ClClOON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s3;s4;;;s13s15;s14s16;s5s15;s6s16;s13;s14;s19s21;s20s22;s1s15;s2s16;s5;s6;s25s27;s26s28;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;s29;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1628387 0.0696375 0.0548800</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= 31878 NPrTT= 160078 LenC2= 25032 LenP2D= 73565.</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= 388 RedAO= T EigKep= 3.95D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 368 368 368 368 368 MxSgAt= 58 MxSgA2= 58.</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">-2184.08999118285</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.13957430924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049583126394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.38422818895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244653879707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2183.45210869724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.932119491703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.51030221152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.058193514275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.58730822661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077006015090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59698309017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009674863562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59790939978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000926309604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59808782517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178425390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59811586688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028041713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59815595690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040090024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59817182826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015871357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59816734077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004487491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59817268026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005339486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59817283236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59817283408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59817283431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2184.59817283434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-2184.59817283</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">2.175708660038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.193794179954e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.172566879471e+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=      475594 IEndB=      475594 NGot=   939524096 MDV=   939216075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939216075 LenY=   939065090</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 939523124 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= 660000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 1.06D+03 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.92D+02 2.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.23D+00 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.89D-04 2.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.23D-07 2.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 2.07D-11 3.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 5.38D-15 4.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.46D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 829 with 177 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 341.01 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">453.508 -93.451 333.622 11.409 15.354 235.889</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">823.667 -208.319 651.945 29.448 62.749 491.630</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">PT15957.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T01:27:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-100.71611 -100.70823 -18.79935 -18.79384 -14.00334 -13.99614 -9.98561 -9.98374 -9.97706 -9.97201 -9.96588 -9.95864 -9.95556 -9.95442 -9.95150 -9.94463 -9.94438 -9.93442 -9.92986 -9.92914 -9.92406 -9.92187 -9.91858 -9.91632 -9.91244 -9.91112 -9.90796 -9.90632 -9.90376 -9.90338 -9.89362 -9.89244 -9.19507 -9.18721 -7.02072 -7.01284 -7.00727 -7.00669 -6.99942 -6.99888 -0.97470 -0.97046 -0.87891 -0.87046 -0.80932 -0.80072 -0.78615 -0.77626 -0.74679 -0.72579 -0.72128 -0.71572 -0.70763 -0.69954 -0.68974 -0.67896 -0.65921 -0.64491 -0.63317 -0.61016 -0.59453 -0.58403 -0.56303 -0.55308 -0.54929 -0.54246 -0.53498 -0.52015 -0.49379 -0.48835 -0.48791 -0.48193 -0.46153 -0.45141 -0.44990 -0.44458 -0.43913 -0.43157 -0.41782 -0.40715 -0.40334 -0.40283 -0.39848 -0.39390 -0.39149 -0.39116 -0.38419 -0.38195 -0.37801 -0.37651 -0.37269 -0.36922 -0.36189 -0.35862 -0.35065 -0.34425 -0.34138 -0.33974 -0.33834 -0.33551 -0.33360 -0.33210 -0.32351 -0.32030 -0.31729 -0.30928 -0.29947 -0.29715 -0.29429 -0.28233 -0.28071 -0.27986 -0.27324 -0.26707 -0.26470 -0.26215 -0.25339 -0.23265 -0.22379 -0.21356 -0.20710 -0.20126 -0.19134</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="265">-0.09480 -0.08515 -0.05949 -0.04800 -0.02977 -0.02731 -0.01961 -0.01902 0.02182 0.03635 0.03755 0.04756 0.06677 0.07111 0.07841 0.08308 0.09222 0.09939 0.10175 0.10462 0.10908 0.11547 0.12044 0.12224 0.12425 0.12723 0.12930 0.13470 0.13941 0.14233 0.14624 0.14812 0.15089 0.15277 0.15634 0.15941 0.16122 0.16326 0.16864 0.17093 0.17358 0.17781 0.18596 0.18959 0.19036 0.19169 0.19736 0.20063 0.20267 0.20525 0.21178 0.21717 0.21924 0.22591 0.23188 0.23882 0.24219 0.24600 0.25031 0.25198 0.25632 0.25983 0.26643 0.27021 0.27419 0.27477 0.28093 0.28254 0.28444 0.28799 0.29104 0.29676 0.29767 0.30912 0.31049 0.31448 0.31941 0.32396 0.32503 0.32906 0.33019 0.33433 0.33571 0.34011 0.34069 0.34628 0.35086 0.35290 0.35503 0.36391 0.36576 0.36957 0.37415 0.37729 0.38228 0.38713 0.38980 0.39357 0.39632 0.39706 0.40300 0.40626 0.40917 0.41220 0.41347 0.41577 0.42329 0.42725 0.43374 0.43815 0.44492 0.44738 0.45345 0.46126 0.46394 0.46678 0.48011 0.48854 0.49291 0.49586 0.50525 0.50713 0.51100 0.51706 0.52331 0.52581 0.53343 0.53551 0.54903 0.55134 0.56381 0.57169 0.58589 0.59455 0.60635 0.60927 0.61161 0.62049 0.62883 0.63908 0.64587 0.65442 0.66021 0.67105 0.67636 0.67714 0.68997 0.69587 0.69719 0.70117 0.70686 0.71265 0.72535 0.74433 0.75305 0.78049 0.79773 0.80467 0.81952 0.82417 0.83057 0.83946 0.85596 0.86248 0.86786 0.87571 0.89401 0.89772 0.90357 0.90975 0.91910 0.92549 0.94682 0.94886 0.95923 0.96881 0.97361 0.98458 0.99044 0.99397 0.99544 1.00092 1.01825 1.03048 1.04056 1.05165 1.06156 1.06243 1.06449 1.07098 1.08880 1.10113 1.11051 1.11940 1.12720 1.13766 1.14728 1.15018 1.15858 1.17117 1.17763 1.18917 1.19043 1.20110 1.22097 1.22390 1.23311 1.25453 1.28070 1.28731 1.30473 1.31084 1.32909 1.34188 1.35815 1.37259 1.39197 1.42796 1.44879 1.45452 1.46339 1.48716 1.52074 1.78681 1.81999 5.86867 5.87492 5.90150 5.90880 5.92454 5.93088 8.85129 8.85768 22.26486 22.27403 22.45768 22.47195 22.47539 22.51034 22.51654 22.51972 22.55931 22.57423 22.58360 22.60442 22.62006 22.63131 22.63374 22.63444 22.65793 22.66238 22.66724 22.67017 22.71520 22.72766 22.73096 22.75222 22.76664 22.79508 31.55464 31.55793 41.56084 41.56893 217.75932 217.76690</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="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">Cl Cl O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.041750 -0.052338 -0.285668 -0.263666 -0.022376 -0.034051 -0.378382 -0.395959 -0.384648 -0.417535 -0.312420 -0.297922 0.401691 0.344821 0.508194 0.509088 -0.551559 -0.525453 -0.147914 -0.144055 -0.370834 -0.329425 -0.320692 -0.307183 -0.209922 -0.190342 0.146394 0.143925 -0.307871 -0.302148 -0.787305 -0.785116 0.203505 0.225109 0.200417 0.208550 0.190479 0.227138 0.209398 0.225872 0.224311 0.199942 0.219396 0.219003 0.282015 0.274949 0.239594 0.264854 0.268459 0.263327 0.270278 0.257734 0.226965 0.247287 0.252892 0.229861 0.228947 0.252138</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O N N 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="32">-0.041750 -0.052338 -0.285668 -0.263666 -0.022376 -0.034051 0.050231 0.013007 0.032969 0.017735 0.111833 0.140477 0.401691 0.344821 0.508194 0.509088 -0.269543 -0.250504 -0.147914 -0.144055 -0.131240 -0.064571 -0.052232 -0.043855 -0.209922 -0.190342 0.146394 0.143925 -0.037593 -0.044414 -0.060161 -0.074170</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">1.14533514e+00 -5.31450763e-01 -2.90709863e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.53508216e+02 -9.34511481e+01 3.33622092e+02 1.14091762e+01 1.53543986e+01 2.35889079e+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">-12.3083 -11.2434 -1.7188 0.0009 0.0013 0.0015 5.1221 10.1280 13.5154</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="168">-8.6128 8.2581 13.4150 19.1691 29.2765 36.2118 51.5358 65.3973 80.3887 88.4128 97.6529 104.8129 114.6261 121.3324 139.0218 148.5521 163.1501 172.4437 179.0152 187.9050 192.7288 207.3816 220.8316 227.7082 236.2672 238.7464 272.6592 287.6567 304.0176 316.1880 355.6536 375.0099 382.3217 386.0009 395.4080 419.6462 420.8526 448.5899 464.7877 478.3865 505.3863 513.3304 525.1521 530.3812 533.5158 534.0758 537.5029 590.7311 598.0637 601.3947 618.1195 661.9288 663.7525 686.0288 704.1814 720.3966 769.5472 772.1709 779.0630 792.0774 801.6356 802.5698 812.8008 823.8583 829.5637 833.5675 865.8005 873.7641 878.3362 888.9651 889.7305 903.2500 917.9084 919.0011 943.3989 961.5380 965.0609 965.8018 968.6848 983.0064 997.0221 1005.4619 1007.8488 1017.5783 1044.7876 1046.4316 1073.8431 1079.5365 1112.5870 1118.8441 1121.1789 1124.3536 1149.6302 1156.1638 1163.9387 1184.7953 1193.1876 1195.0830 1225.0081 1249.8055 1252.1151 1263.1837 1270.0394 1271.2196 1279.0473 1289.3622 1293.7177 1295.9904 1308.1225 1319.6114 1332.6169 1337.9774 1351.6760 1355.4385 1364.1819 1372.9178 1374.6336 1384.8493 1389.3282 1392.5562 1394.1072 1398.2992 1450.8135 1451.6738 1455.1630 1461.1737 1463.8938 1464.7062 1467.1676 1467.4322 1468.8499 1469.6381 1477.5484 1485.3444 1488.8272 1494.3091 1532.9977 1537.0254 1586.4176 1588.5457 1628.5041 1633.7938 2955.2714 2966.1051 2972.9494 2981.0821 2981.2941 2982.8811 2993.9552 3012.5508 3016.0843 3018.2969 3040.4578 3049.2469 3058.2868 3059.2691 3062.6565 3082.2776 3118.1120 3119.9477 3146.6325 3158.0372 3165.6036 3168.3184 3168.3702 3171.4056 3171.6150 3177.0792</array>
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                        id="a30"
                        x3="-5.532056"
                        y3="2.383724"
                        z3="1.782879"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.303713"
                        y3="-3.622908"
                        z3="-0.580767"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.060168"
                        y3="1.074157"
                        z3="0.204317"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.761931"
                        y3="2.95602"
                        z3="-0.242234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.873807"
                        y3="1.540232"
                        z3="-0.830817"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.243568"
                        y3="0.407141"
                        z3="1.439344"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.157195"
                        y3="1.832565"
                        z3="1.974973"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.846694"
                        y3="1.514542"
                        z3="0.021637"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.249588"
                        y3="1.623005"
                        z3="-1.653427"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.056274"
                        y3="3.257764"
                        z3="1.673025"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.895605"
                        y3="1.979193"
                        z3="2.898802"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.951095"
                        y3="-0.694579"
                        z3="-1.116158"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.797628"
                        y3="-0.76272"
                        z3="0.255641"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.76815"
                        y3="1.871286"
                        z3="0.026468"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.724841"
                        y3="0.503926"
                        z3="1.202587"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.797053"
                        y3="-0.574995"
                        z3="-3.076532"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.545341"
                        y3="3.160639"
                        z3="2.80201"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.510361"
                        y3="-2.30725"
                        z3="0.52753"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.076847"
                        y3="0.487192"
                        z3="-0.303967"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.298952"
                        y3="-3.328736"
                        z3="1.098942"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.421539"
                        y3="-0.02075"
                        z3="-0.987399"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.859786"
                        y3="-2.156553"
                        z3="-2.87738"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.421161"
                        y3="2.806807"
                        z3="2.258113"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.739101"
                        y3="-4.26208"
                        z3="-1.37094"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.053143"
                        y3="-2.845224"
                        z3="-0.337491"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.128479"
                        y3="-4.232011"
                        z3="0.318889"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.619698"
                        y3="1.961679"
                        z3="-0.146712"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.655415"
                        y3="0.611449"
                        z3="1.013936"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.975196"
                        y3="0.358382"
                        z3="-0.627497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.19639999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H26Cl2N2O2/c1-17-13-23(27)21-15-19(7-9-25(21)29-17)31-11-5-3-4-6-12-32-20-8-10-26-22(16-20)24(28)14-18(2)30-26/h7-10,13-16H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,7,8,9,10,21,22,23,24,11,12,29,30,17,18,27,28,13,14,15,16,25,26,19,20,1,2,5,6,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:58ClClOON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s3;s4;;;s13s15;s14s16;s5s15;s6s16;s13;s14;s19s21;s20s22;s1s15;s2s16;s5;s6;s25s27;s26s28;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;s29;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
