<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268583</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-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="6.73308"
                        y3="3.70554"
                        z3="-1.82921"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.87906"
                        y3="-5.55933"
                        z3="0.6134"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.8515"
                        y3="2.61207"
                        z3="0.74525"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.94912"
                        y3="-1.28903"
                        z3="-0.12758"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.07625"
                        y3="4.45777"
                        z3="-0.24983"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.1846"
                        y3="-0.57181"
                        z3="0.30785"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.54985"
                        y3="1.29963"
                        z3="-0.1599"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.2917"
                        y3="2.46875"
                        z3="0.14673"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.65238"
                        y3="-2.84541"
                        z3="-0.02085"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.98299"
                        y3="1.24282"
                        z3="-0.60356"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90761"
                        y3="2.59253"
                        z3="-0.56778"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.79315"
                        y3="0.10313"
                        z3="-0.65081"/>
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                        x3="-5.69558"
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                        z3="0.02624"/>
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                        x3="-2.19109"
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                        z3="0.65497"/>
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                        x3="-1.40737"
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                        z3="-0.00562"/>
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                        x3="-6.48574"
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                        z3="-0.76758"/>
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                        id="a17"
                        x3="-5.5979"
                        y3="-0.16398"
                        z3="1.40653"/>
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                        id="a18"
                        x3="-7.17649"
                        y3="-1.8403"
                        z3="-0.18129"/>
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                        id="a19"
                        x3="-6.28676"
                        y3="-1.23187"
                        z3="1.98597"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.07866"
                        y3="-2.07061"
                        z3="1.19416"/>
                  <atom elementType="C"
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                        y3="3.32233"
                        z3="0.15649"/>
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                        x3="0.40032"
                        y3="-1.47613"
                        z3="0.08295"/>
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                        z3="-0.34303"/>
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                        x3="1.93629"
                        y3="-3.45705"
                        z3="0.1403"/>
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                        x3="3.54232"
                        y3="1.77979"
                        z3="-0.40864"/>
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                        x3="2.01337"
                        y3="-4.85096"
                        z3="-0.06768"/>
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                        x3="2.9145"
                        y3="4.12642"
                        z3="-0.74401"/>
                  <atom elementType="C"
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                        x3="3.0792"
                        y3="-2.71815"
                        z3="0.4951"/>
                  <atom elementType="C"
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                        x3="4.82663"
                        y3="2.05845"
                        z3="-0.86924"/>
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                        id="a30"
                        x3="3.23839"
                        y3="-5.49967"
                        z3="0.08023"/>
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                        id="a31"
                        x3="4.20294"
                        y3="4.3982"
                        z3="-1.20526"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.30166"
                        y3="-3.37347"
                        z3="0.64113"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.14055"
                        y3="3.3644"
                        z3="-1.26012"/>
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                        id="a34"
                        x3="4.36735"
                        y3="-4.75373"
                        z3="0.43223"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.48348"
                        y3="2.17883"
                        z3="-0.25481"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.08942"
                        y3="1.22198"
                        z3="-1.71103"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.18704"
                        y3="2.47924"
                        z3="-1.40702"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.66322"
                        y3="3.3269"
                        z3="-0.92453"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.34318"
                        y3="-0.81533"
                        z3="-0.32764"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.71101"
                        y3="0.0455"
                        z3="-1.75659"/>
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                        id="a41"
                        x3="-2.11999"
                        y3="4.28594"
                        z3="0.60714"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.63538"
                        y3="2.85424"
                        z3="1.61494"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.68584"
                        y3="0.75541"
                        z3="-0.53275"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.42966"
                        y3="0.35005"
                        z3="1.07364"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.56765"
                        y3="-0.60604"
                        z3="-1.83901"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.97264"
                        y3="0.48744"
                        z3="2.01842"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.79209"
                        y3="-2.4917"
                        z3="-0.79945"/>
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                        x3="-6.20755"
                        y3="-1.41076"
                        z3="3.05721"/>
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                        x3="-7.6172"
                        y3="-2.89991"
                        z3="1.64819"/>
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                        id="a50"
                        x3="1.16846"
                        y3="1.50178"
                        z3="0.5084"/>
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                        id="a51"
                        x3="-0.14422"
                        y3="-3.45861"
                        z3="-0.22683"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.27267"
                        y3="0.76416"
                        z3="-0.1086"/>
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                        id="a53"
                        x3="1.13094"
                        y3="-5.42602"
                        z3="-0.34236"/>
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                        id="a54"
                        x3="2.16677"
                        y3="4.9260"
                        z3="-0.69983"/>
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                        id="a55"
                        x3="3.01533"
                        y3="-1.63714"
                        z3="0.65861"/>
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                        id="a56"
                        x3="5.57686"
                        y3="1.26903"
                        z3="-0.92667"/>
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                        id="a57"
                        x3="3.31467"
                        y3="-6.57682"
                        z3="-0.0773"/>
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                        id="a58"
                        x3="4.47214"
                        y3="5.40797"
                        z3="-1.51876"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.19662"
                        y3="-2.81242"
                        z3="0.91699"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C25H25Cl2N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">477.19119999999964</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/C25H25Cl2N3O4/c26-20-6-10-22(11-7-20)28-24(31)33-16-14-30(18-19-4-2-1-3-5-19)15-17-34-25(32)29-23-12-8-21(27)9-13-23/h1-13,28-29H,14-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,29,31,30,32,25,27,26,28,11,12,14,15,10,13,33,34,23,24,21,22,1,2,8,9,7,5,6,3,4/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)(22,23)(24,25)(26,27)(28,29)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1,32.1/rA:59ClClOOO1O1NNNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s10;s3s11;s4s12;s13;s13;s16;s17;s18s19;s3s5s8;s4s6s9;s8;s9;s23;s24;s23;s24;s25;s26;s27;s28;s1s29s31;s2s30s32;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s8;s9;s25;s26;s27;s28;s29;s30;s31;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-30725.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=000268583.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000268583</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 35 16 16 16 16 14 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 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="59">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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="59">3 3 0 0 0 0 2 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 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="59">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 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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">33 34 14 21 15 22 21 22 10 11 12 21 23 50 22 24 51 13 35 36 14 37 38 15 39 40 16 17 41 42 43 44 18 45 19 46 20 47 20 48 49 25 27 26 28 29 52 30 53 31 54 32 55 33 56 34 57 33 58 34 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.7252 1.7225 1.4595 1.3916 1.4754 1.3785 1.2113 1.218 1.5013 1.5001 1.4984 1.3935 1.4293 1.0397 1.3961 1.4313 1.0262 1.5112 1.1172 1.1128 1.5358 1.1119 1.1124 1.5286 1.1183 1.1103 1.4023 1.4031 1.1049 1.1081 1.1034 1.1063 1.3982 1.0878 1.3967 1.0907 1.398 1.0888 1.3991 1.089 1.0881 1.4124 1.406 1.4114 1.4064 1.3926 1.0928 1.394 1.0885 1.3952 1.0956 1.3947 1.0952 1.3989 1.0906 1.3982 1.0913 1.3967 1.0911 1.3975 1.0917</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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">14 15 10 10 11 21 21 23 22 22 24 7 7 7 13 13 35 7 7 7 14 14 37 7 7 7 15 15 39 10 10 16 3 3 3 11 11 41 4 4 4 12 12 43 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 3 3 5 4 4 6 8 8 25 9 9 26 23 23 29 24 24 30 23 23 31 24 24 32 25 25 33 26 26 34 27 27 33 28 28 34 1 1 29 2 2 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">3 4 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">21 22 11 12 12 23 50 50 24 51 51 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 17 17 11 41 42 41 42 42 12 43 44 43 44 44 18 45 45 19 46 46 20 47 47 20 48 48 19 49 49 5 8 8 6 9 9 25 27 27 26 28 28 29 52 52 30 53 53 31 54 54 32 55 55 33 56 56 34 57 57 33 58 58 34 59 59 29 31 31 30 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">117.441 114.8301 111.158 110.7955 112.5147 124.6926 118.266 117.0366 124.939 117.4408 117.6201 110.8777 107.6787 112.7134 108.0442 110.8009 106.4701 108.3832 113.2562 111.4284 109.7451 108.5318 105.3899 108.4765 108.2262 113.897 109.063 110.6982 106.3538 119.8286 120.3888 119.7642 109.0473 109.5447 101.3966 112.3175 112.8217 111.1198 104.0971 108.2352 107.0963 113.1475 113.2174 110.5471 119.9538 120.4168 119.6293 120.0281 119.5282 120.44 120.2288 119.7982 119.9731 120.1801 119.8583 119.9615 119.8443 120.0974 120.0583 123.3576 106.3825 130.2586 123.9009 107.3671 128.7309 116.6434 122.4218 120.9347 117.0284 122.1985 120.7726 119.4237 120.2858 120.2885 119.4668 120.9743 119.5589 119.33 120.5768 120.0928 119.4608 120.5868 119.9523 119.0906 120.4651 120.4441 119.2086 120.36 120.4314 119.2561 120.2065 120.5373 119.3153 120.2335 120.4512 118.9416 119.095 121.9633 119.0513 119.1728 121.7759</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">21 21 21 14 14 22 22 22 15 15 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 23 23 50 50 21 21 50 50 24 24 51 51 22 22 51 51 7 7 35 35 36 36 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 10 10 17 17 10 10 16 16 13 13 45 45 13 13 46 46 16 16 47 47 17 17 48 48 8 8 27 27 8 8 25 25 9 9 28 28 9 9 26 26 23 23 52 52 24 24 53 53 23 23 54 54 24 24 55 55 25 25 56 56 26 26 57 57 27 27 58 58 28 28 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">3 3 3 3 3 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">14 14 14 21 21 15 15 15 22 22 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">11 41 42 5 8 12 43 44 6 9 13 35 36 13 35 36 14 37 38 14 37 38 15 39 40 15 39 40 3 5 3 5 25 27 25 27 4 6 4 6 26 28 26 28 16 17 16 17 16 17 3 41 42 3 41 42 3 41 42 4 43 44 4 43 44 4 43 44 18 45 18 45 19 46 19 46 20 47 20 47 20 48 20 48 19 49 19 49 18 49 18 49 29 52 29 52 31 54 31 54 30 53 30 53 32 55 32 55 33 56 33 56 34 57 34 57 33 58 33 58 34 59 34 59 1 31 1 31 2 32 2 32 1 29 1 29 2 30 2 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">94.0134 -29.2754 -146.7657 10.8201 -168.7988 164.7343 44.1055 -75.1007 -2.4549 177.885 -169.3497 -51.3467 65.7826 64.7627 -177.2344 -60.1051 131.0658 -106.9078 11.7106 -104.0068 18.0196 136.638 -171.8569 -53.6553 64.3879 63.0174 -178.781 -60.7378 -178.287 2.1302 2.5382 -177.0446 -173.2467 6.7354 5.9374 -174.0805 -179.648 0.7136 0.2517 -179.3866 -176.8524 3.4057 3.248 -176.4939 -132.7944 48.7728 109.4252 -69.0076 -6.8527 174.7145 85.8617 -152.5174 -25.9825 -38.2878 83.3331 -150.132 -152.9776 -31.3567 95.1782 159.7247 -83.0015 43.7776 42.0555 159.3293 -73.8916 -74.6255 42.6483 169.4274 -178.1917 1.6628 0.2509 -179.8945 178.3879 -2.3024 -0.0459 179.2638 -0.235 179.7809 179.9093 -0.0748 -0.1764 179.8901 -179.4797 0.5868 0.013 179.9951 179.9971 -0.0208 0.1932 -179.789 -179.8734 0.1445 -179.6004 0.9172 0.4173 -179.0652 179.6428 -0.5797 -0.3759 179.4016 -179.7901 0.2551 -0.0444 -179.9991 179.7899 -0.0875 0.0575 -179.8198 -0.1547 179.9849 179.3277 -0.5327 -0.0043 -179.985 179.9511 -0.0296 0.0743 -179.9169 -179.7043 0.3045 -0.0217 -179.9485 179.8565 -0.0703 179.9624 -0.1462 -0.1771 179.7142 -179.9805 0.0405 0.0002 -179.9789 -179.9213 0.1875 0.0698 -179.8213 179.9936 -0.0274 -0.0798 179.8993</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 34453 NPrTT= 173953 LenC2= 24918 LenP2D= 72307.</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= 406 RedAO= T EigKep= 5.71D-04 NBF= 406</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406</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 53 out of a maximum of 312</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="302">3.45405 3.44316 2.79861 2.68146 2.83081 2.62896 2.37765 2.38401 2.80917 2.79983 2.81031 2.60320 2.68280 1.95650 2.61416 2.68863 1.93263 2.88545 2.09355 2.11274 2.90166 2.11104 2.09260 2.91364 2.09162 2.09548 2.67580 2.68106 2.08841 2.08225 2.08163 2.07831 2.67392 2.07389 2.66740 2.07194 2.67028 2.07099 2.67599 2.07127 2.07077 2.68694 2.68595 2.68372 2.68263 2.66269 2.06886 2.66312 2.07222 2.66770 2.06305 2.66662 2.06219 2.66123 2.06722 2.66172 2.06650 2.65896 2.06738 2.65978 2.06713 2.02499 2.06535 1.98512 1.97856 2.02031 2.21025 2.01774 2.05446 2.23602 1.99716 2.04996 1.97602 1.86910 1.95805 1.89646 1.89988 1.85961 2.00026 1.96472 1.87852 1.89091 1.85720 1.86440 1.93455 1.91222 1.93821 1.88414 1.91214 1.88101 2.10591 2.10240 2.07421 1.94108 1.89497 1.83427 1.92214 1.93495 1.93455 1.92453 1.90704 1.81392 1.94140 1.92452 1.94843 2.10683 2.08568 2.09068 2.10535 2.07141 2.10642 2.09537 2.09267 2.09513 2.09727 2.09282 2.09309 2.08732 2.09775 2.09811 2.15733 1.87784 2.24801 2.19082 1.88648 2.20588 2.04562 2.15173 2.08583 2.04984 2.14556 2.08749 2.10572 2.08846 2.08891 2.10474 2.09740 2.08104 2.09122 2.09042 2.10150 2.09153 2.09484 2.09675 2.07552 2.10219 2.10545 2.07609 2.10244 2.10465 2.08855 2.09437 2.10027 2.08842 2.09426 2.10045 2.07982 2.08386 2.11950 2.08126 2.08387 2.11805 1.63489 -0.48266 -2.55341 0.20076 -2.94353 1.68811 -0.45081 -2.53269 -0.05363 3.08342 -2.77996 -0.69005 1.34438 1.14709 -3.04618 -1.01175 2.65488 -1.45688 0.59299 -1.29163 0.87980 2.92967 -2.11951 -0.04201 2.03389 1.82404 -2.38164 -0.30575 -3.10484 0.03387 0.07905 -3.06543 -3.03243 0.11128 0.06609 -3.07339 -3.10664 0.03035 0.04501 -3.10118 -2.92904 0.23869 0.20223 -2.91322 -2.31665 0.86449 1.89236 -1.20970 -0.12624 3.05489 1.20904 -2.97256 -0.82509 -1.00097 1.10061 -3.03511 -3.00023 -0.89865 1.24882 2.93616 -1.22843 0.94300 0.84180 2.96041 -1.15135 -1.20208 0.91652 3.08795 -3.09652 0.04190 0.00616 -3.13860 3.09671 -0.04865 -0.00605 3.13177 -0.00260 3.14134 -3.14101 0.00292 0.00239 -3.13643 -3.13536 0.00901 -0.00117 3.14157 3.13808 -0.00237 0.00127 -3.14147 3.14009 -0.00265 -3.13300 0.02317 0.00656 -3.12045 3.13299 -0.01768 -0.00644 3.12608 -3.12065 0.02679 -0.00430 -3.14004 3.12497 -0.00443 0.01006 -3.11934 -0.00113 -3.13539 3.12587 -0.00838 -0.00457 -3.14102 3.13123 -0.00523 0.00096 -3.14038 -3.13150 0.01035 -0.00692 -3.13813 3.12248 -0.00874 3.14075 -0.00451 -0.00819 3.12974 -3.13671 0.00785 -0.00027 -3.13889 -3.14066 0.00460 0.00068 -3.13725 -3.14073 -0.00211 -0.00955 3.12907</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">0.000039 0.000007 0.001544 0.000384</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">-5.596988e-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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">33 34 14 21 15 22 21 22 10 11 12 21 23 50 22 24 51 13 35 36 14 37 38 15 39 40 16 17 41 42 43 44 18 45 19 46 20 47 20 48 49 25 27 26 28 29 52 30 53 31 54 32 55 33 56 34 57 33 58 34 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8278 1.8221 1.4809 1.4189 1.4981 1.3911 1.2582 1.2616 1.4866 1.4817 1.4872 1.3776 1.4197 1.0354 1.3833 1.4228 1.0227 1.5269 1.1079 1.118 1.5355 1.1171 1.1073 1.5418 1.1069 1.1089 1.416 1.4187 1.1052 1.1019 1.1016 1.0998 1.415 1.0975 1.4115 1.0964 1.4131 1.0959 1.4161 1.0961 1.0958 1.4219 1.4213 1.4202 1.4196 1.409 1.0948 1.4093 1.0966 1.4117 1.0917 1.4111 1.0913 1.4083 1.0939 1.4085 1.0935 1.4071 1.094 1.4075 1.0939</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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">14 15 10 10 11 21 21 23 22 22 24 7 7 7 13 13 35 7 7 7 14 14 37 7 7 7 15 15 39 10 10 16 3 3 3 11 11 41 4 4 4 12 12 43 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 3 3 5 4 4 6 8 8 25 9 9 26 23 23 29 24 24 30 23 23 31 24 24 32 25 25 33 26 26 34 27 27 33 28 28 34 1 1 29 2 2 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">3 4 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">21 22 11 12 12 23 50 50 24 51 51 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 17 17 11 41 42 41 42 42 12 43 44 43 44 44 18 45 45 19 46 46 20 47 47 20 48 48 19 49 49 5 8 8 6 9 9 25 27 27 26 28 28 29 52 52 30 53 53 31 54 54 32 55 55 33 56 56 34 57 57 33 58 58 34 59 59 29 31 31 30 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">116.0265 118.3316 113.7339 113.3508 115.747 126.6363 115.6095 117.7115 128.1143 114.4308 117.4525 113.212 107.0919 112.1844 108.6632 108.8591 106.5491 114.5999 112.5708 107.6234 108.3475 106.4098 106.8303 110.8411 109.5582 111.0545 107.9549 109.5577 107.7729 120.662 120.4567 118.8433 111.2143 108.5738 105.1011 110.1295 110.8647 110.8391 110.2632 109.2618 103.9285 111.2373 110.2665 111.6426 120.7124 119.499 119.7883 120.6285 118.6859 120.6853 120.056 119.9018 120.042 120.1642 119.9089 119.9267 119.5946 120.1919 120.2135 123.6044 107.5916 128.8038 125.5264 108.091 126.3821 117.2052 123.2851 119.5096 117.4459 122.9317 119.6057 120.6483 119.6602 119.6863 120.5923 120.1725 119.2343 119.819 119.7726 120.4063 119.8352 120.0264 120.1348 118.9182 120.447 120.6334 118.9498 120.4609 120.5887 119.6636 119.9992 120.3372 119.657 119.9922 120.3481 119.1641 119.3958 121.4397 119.2459 119.3969 121.357</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">21 21 21 14 14 22 22 22 15 15 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 23 23 50 50 21 21 50 50 24 24 51 51 22 22 51 51 7 7 35 35 36 36 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 10 10 17 17 10 10 16 16 13 13 45 45 13 13 46 46 16 16 47 47 17 17 48 48 8 8 27 27 8 8 25 25 9 9 28 28 9 9 26 26 23 23 52 52 24 24 53 53 23 23 54 54 24 24 55 55 25 25 56 56 26 26 57 57 27 27 58 58 28 28 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">3 3 3 3 3 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">14 14 14 21 21 15 15 15 22 22 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">11 41 42 5 8 12 43 44 6 9 13 35 36 13 35 36 14 37 38 14 37 38 15 39 40 15 39 40 3 5 3 5 25 27 25 27 4 6 4 6 26 28 26 28 16 17 16 17 16 17 3 41 42 3 41 42 3 41 42 4 43 44 4 43 44 4 43 44 18 45 18 45 19 46 19 46 20 47 20 47 20 48 20 48 19 49 19 49 18 49 18 49 29 52 29 52 31 54 31 54 30 53 30 53 32 55 32 55 33 56 33 56 34 57 34 57 33 58 33 58 34 59 34 59 1 31 1 31 2 32 2 32 1 29 1 29 2 30 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">93.7068 -27.6172 -146.2628 11.4911 -168.6726 96.7634 -25.7866 -145.0736 -3.1034 176.635 -159.2935 -39.5484 77.0162 65.7409 -174.514 -57.9494 152.1354 -83.447 34.0071 -74.0166 50.4011 167.8552 -121.4575 -2.426 116.5124 104.5212 -136.4474 -17.5089 -177.9119 1.9131 4.5348 -175.6402 -173.7233 6.4003 3.7845 -176.092 -178.0191 1.7164 2.5656 -177.6989 -167.7966 13.7012 11.6035 -166.8986 -132.7319 49.5362 108.4265 -69.3054 -7.2363 175.0317 69.2666 -170.3235 -47.2863 -57.359 63.0509 -173.9118 -171.9202 -51.5103 71.5269 168.2159 -70.4021 54.021 48.2226 169.6046 -65.9724 -68.8834 52.4986 176.9216 -177.4133 2.4054 0.3547 -179.8265 177.4211 -2.7996 -0.3517 179.4277 -0.1459 179.9875 -179.9641 0.1693 0.14 -179.7007 -179.635 0.5244 -0.0716 179.9947 179.7947 -0.1389 0.0744 -179.9919 179.9151 -0.1513 -179.5072 1.3279 0.3741 -178.7907 179.5071 -1.0189 -0.3666 179.1073 -178.797 1.5403 -0.2429 -179.9057 179.0454 -0.2609 0.5743 -178.732 -0.0643 -179.643 179.1003 -0.4783 -0.2629 -179.9674 179.4029 -0.3015 0.0531 -179.9283 -179.4175 0.6011 -0.3971 -179.8028 178.9084 -0.4973 179.9504 -0.2583 -0.4718 179.3196 -179.7225 0.4473 -0.0184 -179.8486 -179.9446 0.2645 0.0367 -179.7541 -179.9478 -0.1179 -0.5442</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.733084"
                                 y3="3.705544"
                                 z3="-1.829211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.879061"
                                 y3="-5.559333"
                                 z3="0.613399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.851501"
                                 y3="2.612068"
                                 z3="0.745245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.949124"
                                 y3="-1.289028"
                                 z3="-0.127584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.076249"
                                 y3="4.457768"
                                 z3="-0.249825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.184595"
                                 y3="-0.571807"
                                 z3="0.307848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.549852"
                                 y3="1.299634"
                                 z3="-0.159896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.291698"
                                 y3="2.46875"
                                 z3="0.146727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.652382"
                                 y3="-2.845407"
                                 z3="-0.020849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.982989"
                                 y3="1.242823"
                                 z3="-0.603564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.907607"
                                 y3="2.592534"
                                 z3="-0.567781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.793153"
                                 y3="0.10313"
                                 z3="-0.650809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.695579"
                                 y3="0.068402"
                                 z3="0.026242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.191091"
                                 y3="3.184356"
                                 z3="0.654971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.407368"
                                 y3="0.108138"
                                 z3="-0.005616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.485741"
                                 y3="-0.775406"
                                 z3="-0.767575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.597899"
                                 y3="-0.163983"
                                 z3="1.406526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.176489"
                                 y3="-1.840296"
                                 z3="-0.181294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.286757"
                                 y3="-1.231874"
                                 z3="1.985971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.07866"
                                 y3="-2.070609"
                                 z3="1.194155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.190291"
                                 y3="3.322327"
                                 z3="0.156487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.40032"
                                 y3="-1.47613"
                                 z3="0.082947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.588038"
                                 y3="2.818954"
                                 z3="-0.343025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.936294"
                                 y3="-3.457048"
                                 z3="0.1403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.542322"
                                 y3="1.779787"
                                 z3="-0.408638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.013372"
                                 y3="-4.85096"
                                 z3="-0.067676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.9145"
                                 y3="4.12642"
                                 z3="-0.744005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.079204"
                                 y3="-2.718149"
                                 z3="0.4951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.826634"
                                 y3="2.058449"
                                 z3="-0.869238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.238388"
                                 y3="-5.499674"
                                 z3="0.080227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.202936"
                                 y3="4.398197"
                                 z3="-1.205259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.301659"
                                 y3="-3.373468"
                                 z3="0.641125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.140545"
                                 y3="3.364402"
                                 z3="-1.260118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.367353"
                                 y3="-4.753727"
                                 z3="0.432227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.483484"
                                 y3="2.178832"
                                 z3="-0.25481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.089418"
                                 y3="1.221981"
                                 z3="-1.711033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.187038"
                                 y3="2.479242"
                                 z3="-1.407021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.663221"
                                 y3="3.326897"
                                 z3="-0.924534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.343181"
                                 y3="-0.815329"
                                 z3="-0.327635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.711007"
                                 y3="0.045497"
                                 z3="-1.756587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.119987"
                                 y3="4.28594"
                                 z3="0.607137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.635376"
                                 y3="2.854238"
                                 z3="1.61494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.685842"
                                 y3="0.755411"
                                 z3="-0.532748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.429657"
                                 y3="0.35005"
                                 z3="1.073642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.567652"
                                 y3="-0.606039"
                                 z3="-1.839006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.972639"
                                 y3="0.487439"
                                 z3="2.018415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.792091"
                                 y3="-2.491699"
                                 z3="-0.799451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.20755"
                                 y3="-1.410763"
                                 z3="3.057211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.617199"
                                 y3="-2.899913"
                                 z3="1.648193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.16846"
                                 y3="1.501781"
                                 z3="0.508402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.144223"
                                 y3="-3.458607"
                                 z3="-0.226831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.272667"
                                 y3="0.764162"
                                 z3="-0.1086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.130938"
                                 y3="-5.426021"
                                 z3="-0.342362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.166771"
                                 y3="4.926004"
                                 z3="-0.699832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.015333"
                                 y3="-1.63714"
                                 z3="0.658608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.576859"
                                 y3="1.269029"
                                 z3="-0.926668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.314669"
                                 y3="-6.576824"
                                 z3="-0.077302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.472137"
                                 y3="5.407971"
                                 z3="-1.51876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.196615"
                                 y3="-2.812423"
                                 z3="0.916994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C25H25Cl2N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">477.19119999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H25Cl2N3O4/c26-20-6-10-22(11-7-20)28-24(31)33-16-14-30(18-19-4-2-1-3-5-19)15-17-34-25(32)29-23-12-8-21(27)9-13-23/h1-13,28-29H,14-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,29,31,30,32,25,27,26,28,11,12,14,15,10,13,33,34,23,24,21,22,1,2,8,9,7,5,6,3,4/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)(22,23)(24,25)(26,27)(28,29)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1,32.1/rA:59ClClOOO1O1NNNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s10;s3s11;s4s12;s13;s13;s16;s17;s18s19;s3s5s8;s4s6s9;s8;s9;s23;s24;s23;s24;s25;s26;s27;s28;s1s29s31;s2s30s32;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s8;s9;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0952063 0.0555478 0.0361279</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="275">-0.05725 -0.05671 -0.04443 -0.04088 -0.03994 -0.03917 -0.00931 0.01034 0.01922 0.03336 0.03468 0.04869 0.05189 0.06979 0.07643 0.07993 0.08461 0.08881 0.09051 0.09287 0.10021 0.10584 0.10721 0.11255 0.11540 0.11980 0.12161 0.13005 0.13129 0.13848 0.13913 0.13979 0.14320 0.14547 0.14588 0.15133 0.15390 0.15839 0.16251 0.16556 0.16741 0.17334 0.17748 0.17911 0.18928 0.19790 0.20204 0.20562 0.20784 0.21292 0.21672 0.21939 0.22621 0.22739 0.23591 0.23820 0.24536 0.25436 0.25797 0.25936 0.26094 0.26637 0.26765 0.27217 0.27654 0.28081 0.28507 0.28995 0.29179 0.29396 0.29588 0.29904 0.30450 0.30800 0.31135 0.31202 0.31608 0.31709 0.33051 0.33216 0.33498 0.33726 0.34327 0.34518 0.34998 0.35441 0.35732 0.35837 0.36007 0.36440 0.36634 0.36811 0.37211 0.37411 0.38245 0.38289 0.38896 0.38931 0.39477 0.39606 0.39902 0.40127 0.40369 0.40737 0.41138 0.41529 0.41913 0.42009 0.42122 0.42450 0.42825 0.43491 0.43531 0.44027 0.44179 0.44608 0.45138 0.46198 0.46552 0.47699 0.49138 0.49258 0.49818 0.50884 0.51407 0.51978 0.52234 0.52779 0.53149 0.54430 0.54878 0.55703 0.56251 0.56952 0.59430 0.60314 0.60801 0.61221 0.61691 0.62144 0.63226 0.63665 0.64051 0.64420 0.64481 0.65334 0.66398 0.66908 0.67258 0.68111 0.68297 0.69333 0.70194 0.71185 0.72002 0.72186 0.73104 0.73761 0.74795 0.75071 0.75419 0.77418 0.78338 0.80169 0.81150 0.81570 0.82218 0.82834 0.84590 0.85817 0.86831 0.87372 0.87942 0.89362 0.89845 0.90087 0.91021 0.91417 0.92058 0.93054 0.93664 0.95123 0.95280 0.96595 0.97020 0.97646 0.98189 0.99504 1.00228 1.01289 1.01439 1.02659 1.03023 1.04349 1.04864 1.06055 1.08197 1.09313 1.10264 1.11306 1.11898 1.12569 1.13399 1.14033 1.15051 1.16783 1.16987 1.17668 1.18762 1.21757 1.23796 1.24714 1.26071 1.27997 1.28373 1.29029 1.32384 1.33038 1.33588 1.36830 1.38745 1.41359 1.43068 1.44799 1.46762 1.48076 1.49566 1.49685 1.56604 1.68859 1.70279 1.73849 1.78556 5.86835 5.88093 5.90211 5.90375 5.91486 5.91690 8.85265 8.86395 22.26228 22.27386 22.32451 22.38192 22.40062 22.48706 22.51314 22.52651 22.53508 22.53720 22.55342 22.55589 22.57712 22.59889 22.61367 22.62927 22.63779 22.64666 22.66839 22.68726 22.68778 22.71276 22.77367 22.79101 22.79890 31.48240 31.51907 31.52640 41.50598 41.52368 41.53064 41.55650 217.76869 217.77997</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="406">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="406">-100.70919 -100.69618 -18.81437 -18.79564 -18.77912 -18.75580 -14.06188 -14.03617 -14.00858 -10.07118 -10.04880 -9.97285 -9.96402 -9.95638 -9.95413 -9.95293 -9.94854 -9.93757 -9.93507 -9.93270 -9.92830 -9.92724 -9.92434 -9.91889 -9.91672 -9.91062 -9.90881 -9.90846 -9.90815 -9.90780 -9.90765 -9.90760 -9.90439 -9.90134 -9.19046 -9.17748 -7.01573 -7.00268 -7.00232 -7.00180 -6.98936 -6.98889 -1.05063 -1.03086 -0.96638 -0.94952 -0.88933 -0.86726 -0.85274 -0.83487 -0.81969 -0.78904 -0.77826 -0.76133 -0.71692 -0.71353 -0.70631 -0.68991 -0.68823 -0.68395 -0.67202 -0.65694 -0.61934 -0.60782 -0.59389 -0.57724 -0.57121 -0.55633 -0.55346 -0.54396 -0.53887 -0.53084 -0.52014 -0.51480 -0.49742 -0.49344 -0.47461 -0.47124 -0.45702 -0.45412 -0.44393 -0.43954 -0.43425 -0.43287 -0.42856 -0.42202 -0.42016 -0.41425 -0.41321 -0.40962 -0.40675 -0.39888 -0.39515 -0.39293 -0.38784 -0.38334 -0.38024 -0.37681 -0.37168 -0.36769 -0.36169 -0.35435 -0.35339 -0.34824 -0.34379 -0.33998 -0.33621 -0.33549 -0.32697 -0.32179 -0.31785 -0.31488 -0.31035 -0.30603 -0.29906 -0.29824 -0.27709 -0.27571 -0.26778 -0.26296 -0.26104 -0.25577 -0.25281 -0.25076 -0.23870 -0.23469 -0.23369 -0.22758 -0.20481 -0.18838 -0.18381 -0.05725 -0.05671 -0.04443 -0.04088 -0.03994 -0.03917 -0.00931 0.01034 0.01922 0.03336 0.03468 0.04869 0.05189 0.06979 0.07643 0.07993 0.08461 0.08881 0.09051 0.09287 0.10021 0.10584 0.10721 0.11255 0.11540 0.11980 0.12161 0.13005 0.13129 0.13848 0.13913 0.13979 0.14320 0.14547 0.14588 0.15133 0.15390 0.15839 0.16251 0.16556 0.16741 0.17334 0.17748 0.17911 0.18928 0.19790 0.20204 0.20562 0.20784 0.21292 0.21672 0.21939 0.22621 0.22739 0.23591 0.23820 0.24536 0.25436 0.25797 0.25936 0.26094 0.26637 0.26765 0.27217 0.27654 0.28081 0.28507 0.28995 0.29179 0.29396 0.29588 0.29904 0.30450 0.30800 0.31135 0.31202 0.31608 0.31709 0.33051 0.33216 0.33498 0.33726 0.34327 0.34518 0.34998 0.35441 0.35732 0.35837 0.36007 0.36440 0.36634 0.36811 0.37211 0.37411 0.38245 0.38289 0.38896 0.38931 0.39477 0.39606 0.39902 0.40127 0.40369 0.40737 0.41138 0.41529 0.41913 0.42009 0.42122 0.42450 0.42825 0.43491 0.43531 0.44027 0.44179 0.44608 0.45138 0.46198 0.46552 0.47699 0.49138 0.49258 0.49818 0.50884 0.51407 0.51978 0.52234 0.52779 0.53149 0.54430 0.54878 0.55703 0.56251 0.56952 0.59430 0.60314 0.60801 0.61221 0.61691 0.62144 0.63226 0.63665 0.64051 0.64420 0.64481 0.65334 0.66398 0.66908 0.67258 0.68111 0.68297 0.69333 0.70194 0.71185 0.72002 0.72186 0.73104 0.73761 0.74795 0.75071 0.75419 0.77418 0.78338 0.80169 0.81150 0.81570 0.82218 0.82834 0.84590 0.85817 0.86831 0.87372 0.87942 0.89362 0.89845 0.90087 0.91021 0.91417 0.92058 0.93054 0.93664 0.95123 0.95280 0.96595 0.97020 0.97646 0.98189 0.99504 1.00228 1.01289 1.01439 1.02659 1.03023 1.04349 1.04864 1.06055 1.08197 1.09313 1.10264 1.11306 1.11898 1.12569 1.13399 1.14033 1.15051 1.16783 1.16987 1.17668 1.18762 1.21757 1.23796 1.24714 1.26071 1.27997 1.28373 1.29029 1.32384 1.33038 1.33588 1.36830 1.38745 1.41359 1.43068 1.44799 1.46762 1.48076 1.49566 1.49685 1.56604 1.68859 1.70279 1.73849 1.78556 5.86835 5.88093 5.90211 5.90375 5.91486 5.91690 8.85265 8.86395 22.26228 22.27386 22.32451 22.38192 22.40062 22.48706 22.51314 22.52651 22.53508 22.53720 22.55342 22.55589 22.57712 22.59889 22.61367 22.62927 22.63779 22.64666 22.66839 22.68726 22.68778 22.71276 22.77367 22.79101 22.79890 31.48240 31.51907 31.52640 41.50598 41.52368 41.53064 41.55650 217.76869 217.77997</array>
                     <matrix cols="406"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.062911"
                                 y3="3.312744"
                                 z3="0.888684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.057197"
                                 y3="-0.259436"
                                 z3="0.959581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.157984"
                                 y3="-0.898176"
                                 z3="-1.092971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.746634"
                                 y3="-0.11677"
                                 z3="1.182167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.906828"
                                 y3="-1.986657"
                                 z3="-0.586427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.49284"
                                 y3="-1.201175"
                                 z3="1.691735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.076993"
                                 y3="-2.140738"
                                 z3="0.807858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.285124"
                                 y3="3.218239"
                                 z3="0.161864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.083455"
                                 y3="-1.473715"
                                 z3="0.642332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.569037"
                                 y3="2.520821"
                                 z3="-0.576069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.908324"
                                 y3="-3.197411"
                                 z3="0.384903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.421027"
                                 y3="1.393072"
                                 z3="-0.730996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.146374"
                                 y3="-4.518502"
                                 z3="-0.07868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.009951"
                                 y3="3.79745"
                                 z3="-1.018831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.002684"
                                 y3="-2.387112"
                                 z3="0.786144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.697752"
                                 y3="1.531653"
                                 z3="-1.310777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.458198"
                                 y3="-5.028707"
                                 z3="-0.148248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.289129"
                                 y3="3.935742"
                                 z3="-1.599722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.317122"
                                 y3="-2.894786"
                                 z3="0.710131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.11751"
                                 y3="2.806651"
                                 z3="-1.736653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.531607"
                                 y3="-4.205489"
                                 z3="0.244214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.423652"
                                 y3="2.164587"
                                 z3="-0.590989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.717895"
                                 y3="1.145457"
                                 z3="-1.873997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.447119"
                                 y3="3.006877"
                                 z3="-1.21946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.850257"
                                 y3="3.539299"
                                 z3="-0.250884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.003062"
                                 y3="-0.407394"
                                 z3="-0.973777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.646376"
                                 y3="0.759156"
                                 z3="-0.92325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.858627"
                                 y3="4.395088"
                                 z3="0.79835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.506231"
                                 y3="3.078051"
                                 z3="1.869767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.413302"
                                 y3="0.42816"
                                 z3="1.530586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.923923"
                                 y3="-0.588814"
                                 z3="1.551066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.0291"
                                 y3="-0.782413"
                                 z3="-2.176667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.285664"
                                 y3="0.612353"
                                 z3="1.858932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.35288"
                                 y3="-2.711358"
                                 z3="-1.276992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.622551"
                                 y3="-1.314667"
                                 z3="2.774171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.656562"
                                 y3="-2.982818"
                                 z3="1.202565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.094456"
                                 y3="1.346637"
                                 z3="0.373355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.174296"
                                 y3="-3.466863"
                                 z3="0.34113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.076089"
                                 y3="0.405187"
                                 z3="-0.409008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.308048"
                                 y3="-5.151947"
                                 z3="-0.392397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.353528"
                                 y3="4.663616"
                                 z3="-0.91532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.825941"
                                 y3="-1.378342"
                                 z3="1.16297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.348246"
                                 y3="0.66078"
                                 z3="-1.433695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.63908"
                                 y3="-6.046101"
                                 z3="-0.506053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.631944"
                                 y3="4.917186"
                                 z3="-1.94046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.162019"
                                 y3="-2.273777"
                                 z3="1.021678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C25H25Cl2N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">477.19119999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H25Cl2N3O4/c26-20-6-10-22(11-7-20)28-24(31)33-16-14-30(18-19-4-2-1-3-5-19)15-17-34-25(32)29-23-12-8-21(27)9-13-23/h1-13,28-29H,14-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,29,31,30,32,25,27,26,28,11,12,14,15,10,13,33,34,23,24,21,22,1,2,8,9,7,5,6,3,4/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)(22,23)(24,25)(26,27)(28,29)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1,32.1/rA:59ClClOOO1O1NNNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s10;s3s11;s4s12;s13;s13;s16;s17;s18s19;s3s5s8;s4s6s9;s8;s9;s23;s24;s23;s24;s25;s26;s27;s28;s1s29s31;s2s30s32;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s8;s9;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1099788 0.0540469 0.0379282</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= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 34453 NPrTT= 173953 LenC2= 25225 LenP2D= 73205.</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= 406 RedAO= T EigKep= 6.13D-04 NBF= 406</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406</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= 59 MxSgA2= 59.</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">-2350.32834994384</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.33359548564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005245541795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.73326970424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399674218597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.74685855732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013588853081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91617499484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169316437527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91911803897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002943044128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91959656814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000478529168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91972110642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124538276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91974422058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023114163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91984321351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098992931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91986129781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018084298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91985812855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003169255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91986186282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003734269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91986197135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91986197309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91986197329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.91986197311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000181</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">-2350.91986197</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.342854667619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.272946911736e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.432423884378e+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=      518048 IEndB=      518048 NGot=   402653184 MDV=   402317019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402317019 LenY=   402151742</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">-2.51672446e+00 -1.40910227e+00 -1.10570615e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">17 17 8 8 8 8 7 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 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">0.044305593 0.009421194 -0.015832207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041849833 -0.022527203 0.004956197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002203219 -0.005114398 0.012249207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007452526 -0.008623373 -0.004435502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001187322 0.062522931 -0.024334250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042972862 0.044181515 0.013368294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006920156 -0.000958904 -0.022432306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004577766 0.005264503 -0.000186998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011882124 0.004981684 0.002864027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001627664 0.007354111 0.008291605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006461042 0.003473319 0.010179204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008456535 0.001276266 0.015121556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002358001 0.007314480 -0.009643112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000933320 0.007073745 0.005868033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002317497 -0.009779533 -0.003180675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790364 0.000219930 -0.003033422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003897536 0.004633699 0.005477930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006834360 -0.007103771 -0.005774616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001430472 -0.000968214 0.009938605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005526347 -0.008300149 0.003828143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014744188 -0.061460559 0.019452706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036470329 -0.055113994 -0.012411440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017298909 -0.009880026 0.007202860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020033769 0.003962483 -0.003524502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004336624 -0.004007524 0.002782344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002407153 0.002368957 -0.000020980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008759468 0.010648317 0.000737856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000369649 0.013143320 0.002340420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004240380 -0.005238410 0.000180236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001285235 -0.007739223 -0.001365743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000917529 0.004476375 -0.001503970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004067514 0.002328696 0.001148169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021301489 -0.004511466 0.007571127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020250036 0.011583921 -0.002351492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005007957 -0.002873302 -0.001854738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188824 -0.001620650 -0.002397677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356182 -0.000769342 0.001108657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000877543 -0.005032022 0.002805142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004690526 0.007985689 -0.000150521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000946983 0.002799758 -0.003857301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000807269 0.000384471 -0.000392080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007431750 0.004018189 -0.008046838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003001895 -0.001421326 0.002683348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002351065 0.002938351 -0.005278730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000462440 0.001840629 -0.005817086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002336897 0.002246440 0.000621997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002830019 -0.003251005 -0.002613740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000153980 -0.000832670 0.004769775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002649170 -0.004148221 0.002108258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001201321 0.007781244 -0.005471656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001530715 0.005943782 0.000771487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001295862 -0.000565439 0.000199346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004665624 -0.001825586 -0.001324032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001591135 -0.003127364 0.000044423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000673846 -0.004188297 -0.000647730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002083683 -0.001359733 -0.000436476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715477 -0.001740579 -0.000131826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001067931 0.001610216 -0.000639469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001461968 0.000304066 0.000420160</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062522931</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012505432</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">-2350.95628063725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95631256439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031927142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95631230451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000259880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95631268216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95631270787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95631271640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95631271687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95631271685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-2350.95631272</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.341416974446e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.275346043387e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.445237419651e+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=      518048 IEndB=      518048 NGot=   402653184 MDV=   402317019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402317019 LenY=   402151742</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="406">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406</array>
                     <array dataType="xsd:string" dictRef="x:label" size="406">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="406">-100.709695 -100.692876 -18.821876 -18.799696 -18.778893 -18.751285 -14.070356 -14.036055 -14.008222 -10.078241 -10.047734 -9.982601 -9.976835 -9.957601 -9.957534 -9.956816 -9.956321 -9.939717 -9.938466 -9.937718 -9.937181 -9.934501 -9.933743 -9.929675 -9.922936 -9.916380 -9.915598 -9.915072 -9.914628 -9.914413 -9.913964 -9.912335 -9.911182 -9.905686 -9.188692 -9.171896 -7.014502 -7.000683 -7.000367 -6.997594 -6.983921 -6.983681 -1.034628 -1.007784 -0.954021 -0.928792 -0.896808 -0.868368 -0.853957 -0.819386 -0.798485 -0.784225 -0.771989 -0.750823 -0.716184 -0.712781 -0.707837 -0.692286 -0.685342 -0.682195 -0.677157 -0.660488 -0.625226 -0.609657 -0.596913 -0.580393 -0.572091 -0.561478 -0.554184 -0.546025 -0.540722 -0.526925 -0.519992 -0.515188 -0.500187 -0.492117 -0.477351 -0.470334 -0.453704 -0.452282 -0.441307 -0.436354 -0.434454 -0.430278 -0.423738 -0.422739 -0.419266 -0.415769 -0.412634 -0.407421 -0.403424 -0.401503 -0.397579 -0.390794 -0.385894 -0.383262 -0.380746 -0.376489 -0.370617 -0.364570 -0.360028 -0.355302 -0.354635 -0.345370 -0.341139 -0.340539 -0.339529 -0.332610 -0.325421 -0.321338 -0.315699 -0.309539 -0.306780 -0.305985 -0.302610 -0.298774 -0.276221 -0.275832 -0.272002 -0.261654 -0.259628 -0.253888 -0.252712 -0.251066 -0.235070 -0.233353 -0.231607 -0.230034 -0.214020 -0.190758 -0.180691 -0.068926 -0.065446 -0.050223 -0.046472 -0.045378 -0.043546 -0.021726 -0.019929 -0.005404 0.006597 0.025943 0.044269 0.049022 0.065302 0.074608 0.078794 0.081923 0.084710 0.085444 0.094823 0.097960 0.101068 0.106019 0.109306 0.113628 0.115597 0.119106 0.124977 0.126653 0.129204 0.133717 0.135786 0.137074 0.139592 0.144244 0.147072 0.152908 0.156643 0.159036 0.162800 0.165071 0.171084 0.179463 0.181221 0.183035 0.184655 0.193505 0.197141 0.200076 0.205827 0.209039 0.216176 0.222387 0.222859 0.228761 0.234712 0.241443 0.245869 0.254275 0.258212 0.261499 0.264023 0.264404 0.268681 0.270142 0.274791 0.282192 0.284619 0.287759 0.290763 0.292191 0.295231 0.302509 0.303188 0.309808 0.317436 0.318360 0.319572 0.327636 0.330422 0.333172 0.336660 0.339361 0.342101 0.345536 0.348924 0.350601 0.355320 0.357851 0.358883 0.360473 0.367463 0.369956 0.372894 0.376026 0.377512 0.378516 0.382551 0.388251 0.392940 0.395067 0.396529 0.399626 0.404497 0.405075 0.405330 0.407391 0.407694 0.416906 0.420951 0.424250 0.427730 0.430677 0.436187 0.444018 0.447343 0.452806 0.454635 0.464492 0.471829 0.474476 0.481824 0.489972 0.491612 0.499002 0.504026 0.512896 0.516265 0.527204 0.530151 0.538444 0.546564 0.553392 0.557604 0.586192 0.596718 0.599289 0.601705 0.604772 0.613058 0.617050 0.623581 0.627235 0.636771 0.639108 0.649621 0.658160 0.667359 0.671473 0.680139 0.687729 0.692909 0.695877 0.705490 0.714345 0.721772 0.730537 0.737317 0.752649 0.755732 0.763052 0.772811 0.783580 0.794297 0.806627 0.810328 0.814997 0.819057 0.842974 0.860161 0.865268 0.871243 0.875635 0.882025 0.891258 0.903735 0.913346 0.917332 0.924301 0.926901 0.933797 0.955149 0.964481 0.968029 0.970266 0.986960 0.994695 1.000843 1.006940 1.012648 1.016503 1.022129 1.029005 1.039442 1.046188 1.059357 1.072720 1.078964 1.096494 1.101179 1.110992 1.117260 1.122536 1.132695 1.135295 1.159486 1.164103 1.168677 1.186858 1.198774 1.232565 1.244579 1.249388 1.266758 1.277720 1.290142 1.319314 1.327943 1.331919 1.346761 1.382970 1.397061 1.435122 1.448933 1.475785 1.484433 1.500965 1.504339 1.553191 1.686916 1.699788 1.726928 1.763290 5.868552 5.884646 5.899546 5.903093 5.916105 5.919781 8.800419 8.816751 22.248148 22.270655 22.316591 22.362943 22.389916 22.488950 22.498734 22.507138 22.527789 22.532975 22.547712 22.548343 22.576908 22.586005 22.602132 22.622624 22.632344 22.638850 22.655256 22.666620 22.676957 22.697074 22.751195 22.770209 22.779832 31.468346 31.522381 31.529659 41.494252 41.517121 41.523224 41.548604 217.702112 217.718395</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="406">137.016894 137.016910 29.116088 29.116026 29.116836 29.117405 22.044433 22.043713 22.049644 15.958891 15.958946 15.957193 15.956599 15.957924 15.957082 15.956673 15.958141 15.957494 15.957832 15.954742 15.955160 15.954813 15.957636 15.954451 15.955118 15.954953 15.955921 15.955734 15.956330 15.955089 15.954898 15.954202 15.954582 15.954575 21.398116 21.398086 20.479047 20.497613 20.497620 20.479169 20.497522 20.497445 2.413589 2.406993 2.778593 2.754952 2.039953 2.025084 1.752456 1.899396 1.948392 1.499107 2.296005 2.272797 1.710886 1.579529 1.611104 1.863306 1.620568 1.607780 1.905141 1.927175 1.739687 1.786244 1.520295 1.711756 1.568191 1.587584 1.501291 1.650129 1.593393 1.453210 1.451328 1.500694 1.511068 1.500500 1.499186 1.045796 1.550791 1.429326 1.501709 1.478131 1.621236 1.552257 1.640273 1.314063 1.489864 1.498049 1.481156 1.518871 1.327849 1.461602 1.471067 1.523829 1.519976 1.334333 1.207026 1.554586 1.194131 1.357305 1.501799 1.670782 1.631560 1.410987 1.429651 1.441200 1.420903 1.821649 1.200377 1.617981 1.431461 1.465893 1.567833 1.394125 1.856975 1.772140 2.197505 2.381814 2.112384 2.334358 2.382435 1.264527 2.010255 2.318756 1.143709 1.586851 1.606066 1.597984 1.789093 1.763480 1.735819 1.884263 1.386804 1.390620 1.416212 1.835237 1.382068 2.645663 2.200231 2.655984 2.205864 2.253319 1.778885 1.832437 1.321957 1.487169 1.603447 1.501162 1.423068 1.432085 1.614447 1.410726 1.731810 1.373443 1.498174 1.700468 1.275753 1.279144 1.310636 1.518190 1.358235 1.383637 1.470164 1.537559 1.746168 1.370592 1.424096 1.295303 1.511395 1.422830 1.548569 1.605239 1.473241 1.427550 1.475459 1.379903 1.393694 1.494872 1.709750 1.627732 1.243759 1.557285 1.200217 1.460852 1.276241 1.331742 1.294006 1.770821 2.076910 1.695192 1.320568 1.356860 1.397452 1.720648 1.652415 1.633213 1.439872 1.595193 1.506805 1.690024 1.726661 1.733605 1.505586 1.442568 1.551388 1.552963 1.698064 1.577931 1.667580 1.456660 1.543412 1.734047 1.735483 1.473428 1.855270 1.711148 1.799489 1.953443 1.661039 1.708629 1.738460 1.734982 1.747414 1.690989 1.943501 2.075863 1.725962 1.841113 1.808107 2.039042 1.862440 1.777128 2.059343 1.822439 2.024652 1.883289 1.753485 1.982820 2.033442 2.245102 2.048452 1.918464 2.310163 1.807143 2.018680 2.042430 2.045617 1.974224 1.900500 1.869783 2.356702 2.546854 2.014342 1.993054 2.355879 2.236908 2.630724 2.382859 2.448232 2.036673 2.312610 2.462704 2.356569 2.134804 2.040345 2.314605 3.132406 2.206192 2.179284 2.372933 2.520910 2.879246 2.881120 2.576909 2.759828 2.254583 2.180944 2.674171 2.123462 2.297272 3.019119 2.510168 2.440460 3.159968 2.751308 2.651614 2.684874 2.718144 2.481526 2.656378 2.547210 2.611813 2.768210 2.794734 2.682222 2.757845 2.556596 2.604229 2.728852 2.712387 2.804020 2.728662 2.822490 2.845001 2.747731 2.824514 2.827925 2.874435 2.849051 2.792394 2.911975 2.809536 2.864351 2.934857 2.921554 2.909173 2.924918 2.898753 3.038989 3.030387 2.919132 3.024408 2.976459 3.001506 2.904720 2.979354 2.866920 2.969954 2.950586 3.200266 2.752541 3.305851 2.820882 2.690578 2.827671 2.755133 2.596499 2.664294 2.733619 2.876755 2.996994 2.838941 2.784019 2.857075 2.856024 2.881857 3.008652 3.081820 2.972072 2.882900 2.910093 2.865064 3.243667 3.164671 3.120264 3.400612 3.248169 3.063407 3.856762 3.844859 5.088712 5.020089 4.972772 5.250662 16.518971 16.519872 16.515134 16.579814 16.515835 16.580452 34.860271 34.859809 57.407794 57.407966 57.407180 57.394576 57.395206 57.407358 57.407872 57.406463 57.408021 57.410003 57.406017 57.407102 57.406713 57.383864 57.393462 57.396894 57.393735 57.388509 57.386090 57.396040 57.397169 57.396796 57.382808 57.381683 57.383142 80.072752 80.071680 80.071562 105.848033 105.846675 105.846191 105.841950 561.918520 561.920450</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.341416974446D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT61465.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 13:33:56 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="406">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="406">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                     </list>
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                  </module>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl Cl O O O O N 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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.85076981e+00 -1.65498227e+00 2.99062784e-01</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.758E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.214E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.9597371,6.4804202,3.4793169,-2.5604822,5.8160191,4.6393857</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H25Cl2N3O4)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8507698 -1.6549823 0.2990628</array>
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               </module>
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                        id="a1"
                        x3="6.77297873"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000000020 -0.000001230 0.000002983</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000000374 0.000000799 0.000001571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000001306 -0.000000350 0.000003721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000000609 -0.000000956 -0.000002750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000000013 -0.000001207 0.000001843</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="6.23164525"
                        y3="-4.854332"
                        z3="0.15031469"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.77303153"
                        y3="2.58560162"
                        z3="0.8642764"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.30606518"
                        y3="-1.52603902"
                        z3="0.68442021"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.24117878"
                        y3="4.41075585"
                        z3="-0.23697443"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.78173882"
                        y3="-0.42993011"
                        z3="0.76284635"/>
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                        x3="-3.50296025"
                        y3="1.47220572"
                        z3="-0.10419635"/>
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                        id="a8"
                        x3="1.30288953"
                        y3="2.29976525"
                        z3="0.02681982"/>
                  <atom elementType="N"
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                        x3="0.5562002"
                        y3="-2.75983524"
                        z3="0.45253279"/>
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                        x3="-4.81637305"
                        y3="1.25463116"
                        z3="-0.76571285"/>
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                        x3="-2.98236664"
                        y3="2.85158083"
                        z3="-0.25131963"/>
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                        z3="-0.36217545"/>
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                        x3="-5.57440129"
                        y3="0.04838214"
                        z3="-0.21636078"/>
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                        x3="-2.06291095"
                        y3="3.31274417"
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                        x3="-6.15798393"
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                        z3="-1.09297146"/>
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                        x3="-5.74663405"
                        y3="-0.11676992"
                        z3="1.18216657"/>
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                        y3="-1.20117538"
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                        x3="-7.07699284"
                        y3="-2.14073823"
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                        y3="3.21823862"
                        z3="0.1618637"/>
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                        y3="-1.47371547"
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                        x3="1.9083242"
                        y3="-3.1974106"
                        z3="0.38490313"/>
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                        x3="3.42102673"
                        y3="1.39307215"
                        z3="-0.73099616"/>
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                        id="a26"
                        x3="2.14637367"
                        y3="-4.51850205"
                        z3="-0.07868026"/>
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                        x3="3.00995089"
                        y3="3.7974505"
                        z3="-1.01883132"/>
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                        id="a28"
                        x3="3.00268359"
                        y3="-2.38711208"
                        z3="0.78614404"/>
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                        id="a29"
                        x3="4.69775217"
                        y3="1.53165333"
                        z3="-1.31077747"/>
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                        y3="-5.02870668"
                        z3="-0.14824811"/>
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                        id="a31"
                        x3="4.28912875"
                        y3="3.93574229"
                        z3="-1.59972151"/>
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                        id="a32"
                        x3="4.31712169"
                        y3="-2.89478558"
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                        x3="5.11751015"
                        y3="2.80665127"
                        z3="-1.73665329"/>
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                        x3="4.5316074"
                        y3="-4.20548935"
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                        z3="-0.59098891"/>
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                        id="a56"
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                        y3="0.6607795"
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                        y3="-6.04610097"
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                        id="a58"
                        x3="4.63194423"
                        y3="4.91718626"
                        z3="-1.94046039"/>
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                        id="a59"
                        x3="5.16201851"
                        y3="-2.27377691"
                        z3="1.02167849"/>
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               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">477.19119999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H25Cl2N3O4/c26-20-6-10-22(11-7-20)28-24(31)33-16-14-30(18-19-4-2-1-3-5-19)15-17-34-25(32)29-23-12-8-21(27)9-13-23/h1-13,28-29H,14-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,29,31,30,32,25,27,26,28,11,12,14,15,10,13,33,34,23,24,21,22,1,2,8,9,7,5,6,3,4/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)(22,23)(24,25)(26,27)(28,29)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1,32.1/rA:59ClClOOO1O1NNNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s10;s3s11;s4s12;s13;s13;s16;s17;s18s19;s3s5s8;s4s6s9;s8;s9;s23;s24;s23;s24;s25;s26;s27;s28;s1s29s31;s2s30s32;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s8;s9;s25;s26;s27;s28;s29;s30;s31;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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268583</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H25Cl2N3O4)]</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>
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                        id="a1"
                        x3="6.77298"
                        y3="2.99435"
                        z3="-2.48843"/>
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                        id="a2"
                        x3="6.23165"
                        y3="-4.85433"
                        z3="0.15032"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.77303"
                        y3="2.5856"
                        z3="0.86428"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.30607"
                        y3="-1.52604"
                        z3="0.68442"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.24118"
                        y3="4.41076"
                        z3="-0.23697"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.78174"
                        y3="-0.42993"
                        z3="0.76285"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.50296"
                        y3="1.47221"
                        z3="-0.1042"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.30289"
                        y3="2.29977"
                        z3="0.02682"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.5562"
                        y3="-2.75984"
                        z3="0.45253"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.81637"
                        y3="1.25463"
                        z3="-0.76571"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.98237"
                        y3="2.85158"
                        z3="-0.25132"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52519"
                        y3="0.38173"
                        z3="-0.36218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.5744"
                        y3="0.04838"
                        z3="-0.21636"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.06291"
                        y3="3.31274"
                        z3="0.88868"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0572"
                        y3="-0.25944"
                        z3="0.95958"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.15798"
                        y3="-0.89818"
                        z3="-1.09297"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.74663"
                        y3="-0.11677"
                        z3="1.18217"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.90683"
                        y3="-1.98666"
                        z3="-0.58643"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.49284"
                        y3="-1.20118"
                        z3="1.69174"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.07699"
                        y3="-2.14074"
                        z3="0.80786"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.28512"
                        y3="3.21824"
                        z3="0.16186"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.08346"
                        y3="-1.47372"
                        z3="0.64233"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.56904"
                        y3="2.52082"
                        z3="-0.57607"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.90832"
                        y3="-3.19741"
                        z3="0.3849"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.42103"
                        y3="1.39307"
                        z3="-0.7310"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.14637"
                        y3="-4.5185"
                        z3="-0.07868"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.00995"
                        y3="3.79745"
                        z3="-1.01883"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.00268"
                        y3="-2.38711"
                        z3="0.78614"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.69775"
                        y3="1.53165"
                        z3="-1.31078"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.4582"
                        y3="-5.02871"
                        z3="-0.14825"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.28913"
                        y3="3.93574"
                        z3="-1.59972"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.31712"
                        y3="-2.89479"
                        z3="0.71013"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.11751"
                        y3="2.80665"
                        z3="-1.73665"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.53161"
                        y3="-4.20549"
                        z3="0.24421"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.42365"
                        y3="2.16459"
                        z3="-0.59099"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.7179"
                        y3="1.14546"
                        z3="-1.8740"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.44712"
                        y3="3.00688"
                        z3="-1.21946"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.85026"
                        y3="3.5393"
                        z3="-0.25088"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.00306"
                        y3="-0.40739"
                        z3="-0.97378"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.64638"
                        y3="0.75916"
                        z3="-0.92325"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.85863"
                        y3="4.39509"
                        z3="0.79835"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.50623"
                        y3="3.07805"
                        z3="1.86977"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.4133"
                        y3="0.42816"
                        z3="1.53059"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.92392"
                        y3="-0.58881"
                        z3="1.55107"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.0291"
                        y3="-0.78241"
                        z3="-2.17667"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.28566"
                        y3="0.61235"
                        z3="1.85893"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.35288"
                        y3="-2.71136"
                        z3="-1.27699"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.62255"
                        y3="-1.31467"
                        z3="2.77417"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.65656"
                        y3="-2.98282"
                        z3="1.20257"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.09446"
                        y3="1.34664"
                        z3="0.37336"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.1743"
                        y3="-3.46686"
                        z3="0.34113"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.07609"
                        y3="0.40519"
                        z3="-0.40901"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.30805"
                        y3="-5.15195"
                        z3="-0.3924"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.35353"
                        y3="4.66362"
                        z3="-0.91532"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.82594"
                        y3="-1.37834"
                        z3="1.16297"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.34825"
                        y3="0.66078"
                        z3="-1.4337"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.63908"
                        y3="-6.0461"
                        z3="-0.50605"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.63194"
                        y3="4.91719"
                        z3="-1.94046"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.16202"
                        y3="-2.27378"
                        z3="1.02168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C25H25Cl2N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">477.19119999999964</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/C25H25Cl2N3O4/c26-20-6-10-22(11-7-20)28-24(31)33-16-14-30(18-19-4-2-1-3-5-19)15-17-34-25(32)29-23-12-8-21(27)9-13-23/h1-13,28-29H,14-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,29,31,30,32,25,27,26,28,11,12,14,15,10,13,33,34,23,24,21,22,1,2,8,9,7,5,6,3,4/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)(22,23)(24,25)(26,27)(28,29)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1,32.1/rA:59ClClOOO1O1NNNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s10;s3s11;s4s12;s13;s13;s16;s17;s18s19;s3s5s8;s4s6s9;s8;s9;s23;s24;s23;s24;s25;s26;s27;s28;s1s29s31;s2s30s32;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s8;s9;s25;s26;s27;s28;s29;s30;s31;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-31469.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=000268583-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">000268583</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 35 16 16 16 16 14 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 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="59">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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="59">3 3 0 0 0 0 2 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 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="59">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 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">0.000115 0.000038 0.068272 0.022506</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">-1.377643e-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">3615.8497276994</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">406</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">940</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">406</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">131</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">131</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C25H25Cl2N3O4</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="6.446669"
                                 y3="-3.469243"
                                 z3="1.137843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.927684"
                                 y3="4.718822"
                                 z3="-0.104749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.385522"
                                 y3="-2.35919"
                                 z3="-1.265187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.743527"
                                 y3="1.674386"
                                 z3="-0.35735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.3314"
                                 y3="-4.362021"
                                 z3="-0.594326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.282638"
                                 y3="0.566131"
                                 z3="-0.840011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.957078"
                                 y3="-1.36989"
                                 z3="0.162567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.775173"
                                 y3="-2.257781"
                                 z3="-0.622071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.1774"
                                 y3="2.815522"
                                 z3="-0.129527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.185889"
                                 y3="-1.240137"
                                 z3="0.989118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.475793"
                                 y3="-2.764384"
                                 z3="0.024406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.91791"
                                 y3="-0.357092"
                                 z3="0.488298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.951277"
                                 y3="0.055469"
                                 z3="0.730237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.697178"
                                 y3="-3.046697"
                                 z3="-1.268552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.565776"
                                 y3="0.486406"
                                 z3="-0.753338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.405259"
                                 y3="0.853669"
                                 z3="1.808089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.261164"
                                 y3="0.455058"
                                 z3="-0.595326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.161472"
                                 y3="2.025856"
                                 z3="1.57089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.01522"
                                 y3="1.62368"
                                 z3="-0.836444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.469277"
                                 y3="2.413783"
                                 z3="0.247448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.28461"
                                 y3="-3.120754"
                                 z3="-0.794744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.36004"
                                 y3="1.588612"
                                 z3="-0.475169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.087837"
                                 y3="-2.601074"
                                 z3="-0.204299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.544613"
                                 y3="3.20915"
                                 z3="-0.137974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.992706"
                                 y3="-1.531878"
                                 z3="0.040118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.878444"
                                 y3="4.429426"
                                 z3="0.50727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.524376"
                                 y3="-3.942067"
                                 z3="-0.027115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.560581"
                                 y3="2.455944"
                                 z3="-0.782717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.316562"
                                 y3="-1.790219"
                                 z3="0.447601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.208508"
                                 y3="4.895115"
                                 z3="0.51699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.850796"
                                 y3="-4.200356"
                                 z3="0.381238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.893816"
                                 y3="2.918011"
                                 z3="-0.767376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.730386"
                                 y3="-3.126373"
                                 z3="0.610787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.20408"
                                 y3="4.128119"
                                 z3="-0.118993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.841472"
                                 y3="-2.096117"
                                 z3="0.73447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.969152"
                                 y3="-1.319416"
                                 z3="2.083033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.849306"
                                 y3="-3.089522"
                                 z3="0.890259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.364072"
                                 y3="-3.425279"
                                 z3="0.005296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.300134"
                                 y3="0.328072"
                                 z3="1.269055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.00038"
                                 y3="-0.839983"
                                 z3="0.881402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.525097"
                                 y3="-4.132721"
                                 z3="-1.379462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.230678"
                                 y3="-2.642928"
                                 z3="-2.144043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.010549"
                                 y3="-0.1087"
                                 z3="-1.495637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.47623"
                                 y3="0.926767"
                                 z3="-1.185443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.169226"
                                 y3="0.55616"
                                 z3="2.837742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.900252"
                                 y3="-0.159757"
                                 z3="-1.428315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.506292"
                                 y3="2.633716"
                                 z3="2.415069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.252029"
                                 y3="1.918756"
                                 z3="-1.865145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.054838"
                                 y3="3.321098"
                                 z3="0.061196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.567618"
                                 y3="-1.256294"
                                 z3="-0.783095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.510781"
                                 y3="3.508185"
                                 z3="0.174688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.653313"
                                 y3="-0.497556"
                                 z3="-0.076355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.101302"
                                 y3="5.017895"
                                 z3="1.009481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.828955"
                                 y3="-4.765805"
                                 z3="-0.199439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.308305"
                                 y3="1.527868"
                                 z3="-1.298357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.008276"
                                 y3="-0.964964"
                                 z3="0.640367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.46325"
                                 y3="5.834786"
                                 z3="1.014944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.190261"
                                 y3="-5.231417"
                                 z3="0.517381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.678178"
                                 y3="2.341311"
                                 z3="-1.266133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C25H25Cl2N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">477.19119999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H25Cl2N3O4/c26-20-6-10-22(11-7-20)28-24(31)33-16-14-30(18-19-4-2-1-3-5-19)15-17-34-25(32)29-23-12-8-21(27)9-13-23/h1-13,28-29H,14-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,29,31,30,32,25,27,26,28,11,12,14,15,10,13,33,34,23,24,21,22,1,2,8,9,7,5,6,3,4/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)(22,23)(24,25)(26,27)(28,29)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1,32.1/rA:59ClClOOO1O1NNNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s10;s3s11;s4s12;s13;s13;s16;s17;s18s19;s3s5s8;s4s6s9;s8;s9;s23;s24;s23;s24;s25;s26;s27;s28;s1s29s31;s2s30s32;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s8;s9;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1099788 0.0540469 0.0379282</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= 34453 NPrTT= 173953 LenC2= 25225 LenP2D= 73205.</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= 406 RedAO= T EigKep= 6.13D-04 NBF= 406</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406</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= 59 MxSgA2= 59.</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">-2350.38566478615</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.30198143585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083683350291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.72936135030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.427379914444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.80479195662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075430606318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95083393861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146041981993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95505523351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004221294897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95586026874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000805035233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95607686829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216599546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95613482073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057952446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95623229346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097472732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95624646195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014168487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95624191820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004543754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95624736908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005450885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95624756248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95624756557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95624756575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2350.95624756588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</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">-2350.95624757</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.341417210822e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.275346104411e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.445237858024e+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=      518716 IEndB=      518716 NGot=   939524096 MDV=   939187263</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939187263 LenY=   939021986</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 939523096 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= 590000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.60D-14 1.00D-09 XBig12= 7.84D+02 1.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 3.60D-14 1.00D-09 XBig12= 1.99D+02 2.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.60D-14 1.00D-09 XBig12= 1.43D+00 1.49D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.60D-14 1.00D-09 XBig12= 1.80D-03 6.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">136 vectors produced by pass 4 Test12= 3.60D-14 1.00D-09 XBig12= 3.08D-07 3.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 3.60D-14 1.00D-09 XBig12= 3.62D-11 3.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.60D-14 1.00D-09 XBig12= 7.06D-15 6.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 866 with 180 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 337.83 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">466.183 -2.601 342.483 21.394 18.831 204.837</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">737.996 -9.651 625.869 49.184 51.389 390.935</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">PT14824.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 14:36:10 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="131">-100.70969 -100.69288 -18.82187 -18.79969 -18.77888 -18.75129 -14.07036 -14.03606 -14.00825 -10.07824 -10.04774 -9.98258 -9.97683 -9.95760 -9.95753 -9.95682 -9.95632 -9.93971 -9.93847 -9.93771 -9.93717 -9.93449 -9.93376 -9.92966 -9.92292 -9.91638 -9.91559 -9.91507 -9.91462 -9.91441 -9.91397 -9.91234 -9.91117 -9.90568 -9.18869 -9.17190 -7.01450 -7.00068 -7.00036 -6.99759 -6.98392 -6.98368 -1.03462 -1.00779 -0.95401 -0.92879 -0.89680 -0.86837 -0.85396 -0.81938 -0.79849 -0.78422 -0.77199 -0.75082 -0.71618 -0.71278 -0.70783 -0.69228 -0.68534 -0.68219 -0.67716 -0.66049 -0.62522 -0.60966 -0.59691 -0.58039 -0.57209 -0.56148 -0.55418 -0.54602 -0.54072 -0.52692 -0.51999 -0.51519 -0.50019 -0.49212 -0.47735 -0.47033 -0.45370 -0.45228 -0.44130 -0.43635 -0.43445 -0.43028 -0.42374 -0.42274 -0.41926 -0.41577 -0.41263 -0.40742 -0.40342 -0.40150 -0.39758 -0.39079 -0.38589 -0.38326 -0.38074 -0.37649 -0.37061 -0.36457 -0.36003 -0.35530 -0.35463 -0.34537 -0.34114 -0.34054 -0.33952 -0.33261 -0.32542 -0.32134 -0.31570 -0.30954 -0.30678 -0.30598 -0.30261 -0.29878 -0.27621 -0.27583 -0.27200 -0.26164 -0.25963 -0.25388 -0.25271 -0.25107 -0.23506 -0.23336 -0.23161 -0.23003 -0.21402 -0.19076 -0.18071</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="275">-0.06892 -0.06544 -0.05022 -0.04647 -0.04538 -0.04355 -0.02172 -0.01992 -0.00540 0.00659 0.02594 0.04427 0.04902 0.06531 0.07461 0.07880 0.08192 0.08470 0.08544 0.09482 0.09797 0.10106 0.10602 0.10931 0.11363 0.11560 0.11911 0.12498 0.12665 0.12920 0.13372 0.13578 0.13709 0.13960 0.14425 0.14707 0.15291 0.15665 0.15904 0.16280 0.16508 0.17108 0.17948 0.18123 0.18306 0.18465 0.19351 0.19715 0.20011 0.20586 0.20905 0.21617 0.22240 0.22286 0.22877 0.23472 0.24146 0.24591 0.25432 0.25827 0.26153 0.26403 0.26440 0.26869 0.27018 0.27480 0.28220 0.28466 0.28776 0.29075 0.29219 0.29523 0.30251 0.30315 0.30985 0.31743 0.31836 0.31956 0.32764 0.33040 0.33317 0.33667 0.33937 0.34209 0.34555 0.34892 0.35060 0.35533 0.35788 0.35891 0.36048 0.36746 0.36995 0.37288 0.37603 0.37753 0.37851 0.38261 0.38826 0.39294 0.39508 0.39653 0.39964 0.40451 0.40508 0.40531 0.40737 0.40768 0.41690 0.42097 0.42426 0.42773 0.43068 0.43619 0.44405 0.44734 0.45280 0.45464 0.46450 0.47180 0.47447 0.48181 0.48998 0.49160 0.49904 0.50403 0.51288 0.51627 0.52717 0.53016 0.53844 0.54655 0.55342 0.55758 0.58619 0.59672 0.59928 0.60168 0.60480 0.61305 0.61703 0.62361 0.62721 0.63675 0.63910 0.64964 0.65817 0.66737 0.67149 0.68013 0.68771 0.69290 0.69588 0.70549 0.71434 0.72178 0.73054 0.73732 0.75265 0.75574 0.76305 0.77282 0.78357 0.79431 0.80664 0.81035 0.81502 0.81909 0.84298 0.86017 0.86528 0.87124 0.87563 0.88201 0.89125 0.90373 0.91335 0.91734 0.92431 0.92690 0.93379 0.95513 0.96451 0.96804 0.97026 0.98696 0.99471 1.00084 1.00694 1.01268 1.01650 1.02212 1.02900 1.03944 1.04621 1.05933 1.07276 1.07896 1.09650 1.10116 1.11098 1.11725 1.12253 1.13268 1.13529 1.15950 1.16412 1.16867 1.18687 1.19878 1.23256 1.24458 1.24937 1.26678 1.27773 1.29015 1.31933 1.32795 1.33193 1.34678 1.38295 1.39707 1.43511 1.44894 1.47579 1.48443 1.50098 1.50432 1.55317 1.68694 1.69979 1.72694 1.76330 5.86857 5.88467 5.89953 5.90309 5.91616 5.91980 8.80040 8.81676 22.24816 22.27065 22.31660 22.36295 22.38991 22.48895 22.49874 22.50714 22.52779 22.53298 22.54772 22.54835 22.57691 22.58600 22.60214 22.62262 22.63235 22.63884 22.65526 22.66663 22.67696 22.69707 22.75121 22.77022 22.77983 31.46835 31.52236 31.52965 41.49426 41.51713 41.52323 41.54860 217.70211 217.71840</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl Cl O O O O N 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 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="59">-0.071722 -0.050147 -0.320852 -0.295184 -0.279106 -0.307128 -0.104105 -0.482374 -0.466707 -0.530671 -0.363976 -0.341041 0.475230 -0.304014 -0.313503 -0.451209 -0.379092 -0.219816 -0.230973 -0.241384 0.245895 0.294427 0.454473 0.481965 -0.418045 -0.427466 -0.338812 -0.318787 -0.187187 -0.181095 -0.202485 -0.195176 -0.122835 -0.127763 0.224732 0.204145 0.220447 0.209432 0.226989 0.228378 0.243000 0.224631 0.277249 0.250578 0.235094 0.254394 0.227013 0.228724 0.229996 0.398639 0.338937 0.252835 0.235103 0.301730 0.283976 0.253117 0.258530 0.251810 0.261186</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.071722 -0.050147 -0.320852 -0.295184 -0.279106 -0.307128 -0.104105 -0.083736 -0.127770 -0.101794 0.065904 0.114327 0.475230 0.163618 0.214323 -0.216115 -0.124698 0.007197 -0.002249 -0.011388 0.245895 0.294427 0.454473 0.481965 -0.165209 -0.192363 -0.037082 -0.034811 0.065930 0.077434 0.049325 0.066011 -0.122835 -0.127763</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">-2.80237235e+00 1.73679574e+00 2.87097190e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.66182592e+02 -2.60050135e+00 3.42483495e+02 2.13935569e+01 1.88312224e+01 2.04837018e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.8786 -1.7021 -0.0023 -0.0019 -0.0002 1.3303 9.4154 12.4447 17.2170</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">477.19119999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H25Cl2N3O4/c26-20-6-10-22(11-7-20)28-24(31)33-16-14-30(18-19-4-2-1-3-5-19)15-17-34-25(32)29-23-12-8-21(27)9-13-23/h1-13,28-29H,14-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,29,31,30,32,25,27,26,28,11,12,14,15,10,13,33,34,23,24,21,22,1,2,8,9,7,5,6,3,4/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)(22,23)(24,25)(26,27)(28,29)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1,32.1/rA:59ClClOOO1O1NNNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s10;s3s11;s4s12;s13;s13;s16;s17;s18s19;s3s5s8;s4s6s9;s8;s9;s23;s24;s23;s24;s25;s26;s27;s28;s1s29s31;s2s30s32;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s8;s9;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
