<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259701</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-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="-7.18814"
                        y3="-2.20772"
                        z3="-1.20885"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-7.44903"
                        y3="0.70224"
                        z3="-0.65045"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.44206"
                        y3="0.52856"
                        z3="1.64829"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.01887"
                        y3="-2.11247"
                        z3="1.12295"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.98715"
                        y3="-0.30644"
                        z3="-0.93001"/>
                  <atom elementType="N"
                        id="a6"
                        x3="7.60676"
                        y3="1.37671"
                        z3="-0.18968"/>
                  <atom elementType="N"
                        id="a7"
                        x3="7.83422"
                        y3="-0.96558"
                        z3="0.33428"/>
                  <atom elementType="N"
                        id="a8"
                        x3="9.66072"
                        y3="0.21414"
                        z3="-0.64878"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.93994"
                        y3="-0.09399"
                        z3="0.4388"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.32047"
                        y3="-0.11306"
                        z3="-0.15521"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.77332"
                        y3="2.02562"
                        z3="-0.16536"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.86278"
                        y3="1.88311"
                        z3="1.36043"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.23528"
                        y3="0.10812"
                        z3="1.0590"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.85113"
                        y3="-0.21237"
                        z3="0.28003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.44283"
                        y3="-0.12712"
                        z3="0.47548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-7.6179"
                        y3="-1.46506"
                        z3="0.34772"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.67109"
                        y3="0.20617"
                        z3="0.63831"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.69988"
                        y3="-0.1643"
                        z3="-0.6379"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.2364"
                        y3="1.35898"
                        z3="0.18406"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.41701"
                        y3="-0.32452"
                        z3="-0.78192"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.23537"
                        y3="-0.21016"
                        z3="-0.6651"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.45633"
                        y3="-1.05535"
                        z3="0.73022"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.06184"
                        y3="0.20154"
                        z3="0.35825"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.19914"
                        y3="-0.80107"
                        z3="-1.86503"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.4528"
                        y3="0.25412"
                        z3="0.40535"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.58414"
                        y3="-0.73202"
                        z3="-1.80177"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.53598"
                        y3="2.66617"
                        z3="0.03108"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.34334"
                        y3="0.1586"
                        z3="-0.12191"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.44651"
                        y3="0.70951"
                        z3="-0.88618"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.63285"
                        y3="-1.03792"
                        z3="-0.68254"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.72549"
                        y3="2.27671"
                        z3="-0.6599"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.97124"
                        y3="2.70423"
                        z3="-0.49926"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.88575"
                        y3="1.9588"
                        z3="1.7634"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.17798"
                        y3="2.54777"
                        z3="1.91136"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.12246"
                        y3="-0.74373"
                        z3="1.77123"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.92859"
                        y3="1.01259"
                        z3="1.62116"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.55749"
                        y3="0.6971"
                        z3="0.85274"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.70492"
                        y3="-1.08377"
                        z3="0.95827"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.02503"
                        y3="-0.12793"
                        z3="1.48119"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.71958"
                        y3="-1.35913"
                        z3="0.39773"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.28867"
                        y3="-2.12862"
                        z3="1.16967"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.35753"
                        y3="-0.9391"
                        z3="-1.64108"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.1899"
                        y3="-0.16873"
                        z3="-1.62204"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.48286"
                        y3="0.57492"
                        z3="1.1975"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.71777"
                        y3="-1.21086"
                        z3="-2.7487"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.94003"
                        y3="0.66814"
                        z3="1.28947"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.1779"
                        y3="-1.09725"
                        z3="-2.64154"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.99886"
                        y3="2.20557"
                        z3="-0.63009"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.26538"
                        y3="2.85694"
                        z3="-1.0200"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.13087"
                        y3="3.51951"
                        z3="0.38619"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.5902"
                        y3="2.68796"
                        z3="0.60135"/>
                  <atom elementType="H"
                        id="a52"
                        x3="10.24468"
                        y3="0.97158"
                        z3="-0.31325"/>
                  <atom elementType="H"
                        id="a53"
                        x3="10.1530"
                        y3="-0.68208"
                        z3="-0.59957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
               </bondArray>
               <formula concise="C20H25ClN4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.6919999999997</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/C20H25ClN4O3/c1-14-17(18(26)25-19(22)24-14)3-2-10-23-16-6-4-15(5-7-16)8-9-20(13-21)27-11-12-28-20/h4-9,23-24H,2-3,10-13,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,13,25,26,23,24,18,15,14,11,12,16,19,21,20,17,22,28,9,1,8,5,6,7,4,2,3/E:(4,5)(6,7)(11,12)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,25.2,26.1/rA:53ClOOO1NNN2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;;s2;s3s11;s10;s5s10;s9;s1s9;s13;s15;s6s17;s5;s18;s4s7s17;s20;s20;s21s23;s21s24;s19;s6s7s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s5;s18;s23;s24;s25;s26;s6;s27;s27;s27;s8;s8;/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-14695.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=000259701.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259701</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">35 16 16 16 14 14 14 14 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="53">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 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="53">3 0 0 0 2 2 2 2 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="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 23 23 24 24 25 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">16 9 11 9 12 22 14 20 42 19 28 48 22 28 28 52 53 15 16 13 14 29 30 12 31 32 33 34 17 35 36 37 38 18 39 40 41 19 22 21 43 27 23 24 25 26 25 44 26 45 46 47 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.7774 1.4421 1.4463 1.45 1.4473 1.2096 1.4898 1.4121 1.0213 1.4205 1.4251 1.0172 1.4365 1.3157 1.4199 1.0136 1.0237 1.4979 1.5322 1.5363 1.5357 1.1076 1.1095 1.535 1.1019 1.1024 1.1021 1.1019 1.4994 1.1161 1.1082 1.1142 1.1139 1.339 1.089 1.1079 1.1065 1.3619 1.4888 1.4655 1.0994 1.4909 1.4116 1.4184 1.4049 1.4101 1.3928 1.0858 1.3882 1.0865 1.0911 1.0914 1.102 1.0992 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">9 9 14 14 20 19 19 28 22 28 28 52 2 2 2 3 3 15 13 13 13 14 14 29 2 2 2 12 12 31 3 3 3 11 11 33 10 10 10 17 17 35 5 5 5 10 10 37 9 9 18 1 1 1 9 9 40 13 13 19 15 15 21 6 6 17 5 5 23 18 18 25 4 4 7 20 20 25 20 20 26 21 21 23 21 21 24 19 19 19 49 49 50 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 3 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">11 12 20 42 42 28 48 48 28 52 53 53 3 15 16 15 16 16 14 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 17 35 36 35 36 36 10 37 38 37 38 38 18 39 39 9 40 41 40 41 41 19 22 22 21 43 43 17 27 27 23 24 24 25 26 26 7 17 17 25 44 44 26 45 45 23 46 46 24 47 47 49 50 51 50 51 51 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">109.3314 109.669 119.4931 113.2217 115.1956 118.3873 119.732 121.1869 121.3424 116.1632 113.2082 111.179 105.7078 112.553 107.0353 109.583 106.2923 115.0804 110.7974 110.2989 109.1477 110.1176 110.4983 105.8639 105.1589 104.5798 107.3685 114.6385 113.6156 110.6395 105.5239 105.1519 106.5252 114.2774 113.8753 110.6467 110.9703 109.5296 110.7099 109.0117 110.7297 105.738 109.1944 108.4329 111.6564 110.186 110.4119 106.9174 122.3308 113.9574 123.7092 108.5998 108.6584 109.1491 110.594 111.1499 108.6442 123.1212 115.6158 121.2587 124.8051 119.8095 115.3841 119.9165 114.5362 125.5473 122.2894 118.1995 119.3469 122.1516 119.2134 118.6347 119.4083 124.7387 115.8458 119.8425 120.5895 119.5658 119.91 120.2288 119.8582 121.2017 119.6075 119.1903 121.0588 119.5262 119.4119 111.4084 113.1585 111.5039 107.8573 106.1854 106.3376 123.1481 115.37 121.405</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">11 11 11 9 9 9 12 12 12 9 9 9 20 20 20 42 42 42 14 14 42 42 28 28 48 48 19 19 48 48 28 28 22 22 52 52 53 53 2 2 3 3 16 16 2 2 2 3 3 3 15 15 15 14 14 14 29 29 29 30 30 30 13 13 13 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 10 10 35 35 36 36 9 9 39 39 13 13 22 22 13 13 19 19 15 15 43 43 6 6 6 17 17 17 5 5 24 24 5 5 23 23 18 18 26 26 18 18 25 25 20 20 44 44 20 20 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">9 9 9 11 11 11 9 9 9 12 12 12 14 14 14 14 14 14 20 20 20 20 19 19 19 19 28 28 28 28 22 22 28 28 28 28 28 28 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 27 27 27 27 27 27 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">3 15 16 12 31 32 2 15 16 11 33 34 10 37 38 10 37 38 23 24 23 24 17 27 17 27 7 8 7 8 4 17 6 8 6 7 6 7 18 39 18 39 18 39 1 40 41 1 40 41 1 40 41 17 35 36 17 35 36 17 35 36 5 37 38 5 37 38 5 37 38 3 33 34 3 33 34 3 33 34 19 22 19 22 19 22 21 43 21 43 6 27 6 27 4 7 4 7 25 26 25 26 49 50 51 49 50 51 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 21 47 21 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">22.3946 -97.1962 135.4091 -17.6266 -138.7417 103.6793 -18.2823 103.2464 -131.8139 7.5186 128.6706 -113.8529 -176.1238 -56.0464 61.4934 43.082 163.1594 -79.3009 22.934 -161.7583 162.9948 -21.6976 2.2645 -177.7666 172.8359 -7.1952 -3.5765 173.2709 -174.0047 2.8427 178.7271 -2.2028 3.5883 -173.074 50.6549 -132.4376 -178.9086 -2.0011 -37.1543 143.41 -154.4698 26.0945 85.8437 -93.592 61.0339 -58.1133 -178.8803 173.6499 54.5028 -66.2642 -64.861 175.9919 55.2248 -179.9795 59.6154 -56.6019 -57.7865 -178.1916 65.5911 58.1231 -62.282 -178.4993 175.0936 56.1005 -61.7796 52.7949 -66.1983 175.9216 -63.8034 177.2034 59.3233 6.0414 -108.9751 122.5148 120.3207 5.3042 -123.2059 -111.0878 133.8957 5.3856 83.3821 -95.8724 -155.9061 24.8394 -39.9841 140.7614 -179.4147 0.1527 -0.0347 179.5328 179.6463 -0.3188 -1.1401 178.8948 -0.7063 -179.7205 -179.9759 1.0099 -23.5258 156.6934 156.8896 -22.8912 78.5724 -43.1594 -162.9853 -101.4608 136.8074 16.9815 174.9027 -4.5392 -0.3529 -179.7948 -174.6934 4.6829 0.7562 -179.8675 -179.9755 -0.2498 -0.1935 179.5323 -179.6068 -0.2443 0.6046 179.9671 0.0773 -179.6496 179.5249 -0.202 -0.8898 179.747 179.7316 0.3684</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">293</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 24753 NPrTT= 124913 LenC2= 16399 LenP2D= 49732.</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= 338 RedAO= T EigKep= 6.04D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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 24 out of a maximum of 293</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="153">0.00123 0.00134 0.00180 0.00219 0.00283 0.00312 0.00365 0.00654 0.00821 0.00892 0.00974 0.01132 0.01253 0.01345 0.01373 0.01465 0.01496 0.01544 0.01739 0.01780 0.01852 0.01945 0.01966 0.02016 0.02052 0.02084 0.02103 0.02129 0.02138 0.02152 0.02436 0.02637 0.03009 0.03610 0.04120 0.04245 0.04539 0.04828 0.04967 0.05247 0.05440 0.05480 0.05512 0.05566 0.05698 0.05844 0.06238 0.07262 0.07312 0.08118 0.08747 0.08963 0.09314 0.10176 0.10964 0.11043 0.11257 0.12049 0.12290 0.12455 0.12898 0.15672 0.15844 0.15871 0.15944 0.15978 0.15995 0.15996 0.16000 0.16003 0.16005 0.16012 0.16016 0.16039 0.16054 0.16132 0.16250 0.19846 0.21646 0.21847 0.21963 0.21988 0.22010 0.22088 0.22261 0.22401 0.22952 0.23350 0.23598 0.24034 0.24184 0.24898 0.24918 0.25017 0.25102 0.25142 0.25257 0.25992 0.26828 0.27557 0.28885 0.29039 0.30290 0.31982 0.32077 0.32191 0.32440 0.32556 0.32658 0.32800 0.32810 0.32870 0.32964 0.33183 0.33248 0.33268 0.33437 0.33454 0.33475 0.33500 0.33567 0.33669 0.33800 0.33880 0.34654 0.34700 0.34814 0.35004 0.35249 0.35374 0.35784 0.36470 0.37247 0.38570 0.40135 0.40405 0.40862 0.41173 0.42140 0.43107 0.43579 0.43918 0.44015 0.44240 0.44504 0.44790 0.45619 0.45778 0.48085 0.51440 0.57953 0.61820 0.95371</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.96170948D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165191 0.00000132 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000094 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="283">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000034 0.000004 0.009055 0.001652</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">-5.393549e-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 23 23 24 24 25 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">16 9 11 9 12 22 14 20 42 19 28 48 22 28 28 52 53 15 16 13 14 29 30 12 31 32 33 34 17 35 36 37 38 18 39 40 41 19 22 21 43 27 23 24 25 26 25 44 26 45 46 47 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8806 1.4676 1.481 1.5169 1.4851 1.271 1.4663 1.3916 1.0204 1.414 1.3955 1.0213 1.4176 1.3259 1.3827 1.0161 1.0174 1.5094 1.5351 1.552 1.5405 1.1083 1.1067 1.5412 1.1003 1.1066 1.1063 1.103 1.5144 1.1068 1.1062 1.1107 1.1129 1.3644 1.0968 1.0988 1.0989 1.3802 1.4994 1.4686 1.0998 1.5115 1.4304 1.4289 1.4243 1.4265 1.4043 1.0943 1.4021 1.0976 1.0963 1.0974 1.1073 1.1074 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">9 9 14 14 20 19 19 28 22 28 28 52 2 2 2 3 3 15 13 13 13 14 14 29 2 2 2 12 12 31 3 3 3 11 11 33 10 10 10 17 17 35 5 5 5 10 10 37 9 9 18 1 1 1 9 9 40 13 13 19 15 15 21 6 6 17 5 5 23 18 18 25 4 4 7 20 20 25 20 20 26 21 21 23 21 21 24 19 19 19 49 49 50 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 3 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">11 12 20 42 42 28 48 48 28 52 53 53 3 15 16 15 16 16 14 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 17 35 36 35 36 36 10 37 38 37 38 38 18 39 39 9 40 41 40 41 41 19 22 22 21 43 43 17 27 27 23 24 24 25 26 26 7 17 17 25 44 44 26 45 45 23 46 46 24 47 47 49 50 51 50 51 51 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">104.907 107.0741 124.5595 116.9596 117.7659 120.6289 118.4612 120.9097 119.7085 124.0333 116.0028 119.943 105.5651 113.5219 108.5117 107.8933 103.9217 116.4361 111.8044 110.0333 107.8703 109.3367 109.7588 107.9512 102.4185 106.9242 110.3042 114.3515 111.6235 110.7656 103.8786 109.3639 107.808 111.6946 113.6125 110.169 112.316 107.7519 109.8007 107.4351 111.7438 107.5712 110.4304 109.4165 111.0934 109.5095 109.3552 106.9631 123.1855 114.2634 122.544 112.4971 106.177 106.1411 110.1056 110.2616 111.5563 124.664 115.8543 119.4731 127.6804 116.4506 115.8672 118.6591 114.0603 127.2806 121.9264 120.1271 117.9445 123.88 119.1372 116.9816 120.9793 120.8898 118.1309 120.5977 120.0117 119.3869 120.6492 119.3876 119.9632 121.8972 119.6217 118.4806 121.9293 118.907 119.1626 111.0495 111.2202 111.2664 107.7554 107.546 107.8313 123.375 117.3027 119.3221</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">11 11 11 9 9 9 12 12 12 9 9 9 20 20 20 42 42 42 14 14 42 42 28 28 48 48 19 19 48 48 28 28 22 22 52 52 53 53 2 2 3 3 16 16 2 2 2 3 3 3 15 15 15 14 14 14 29 29 29 30 30 30 13 13 13 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 10 10 35 35 36 36 9 9 39 39 13 13 22 22 13 13 19 19 15 15 43 43 6 6 6 17 17 17 5 5 24 24 5 5 23 23 18 18 26 26 18 18 25 25 20 20 44 44 20 20 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">9 9 9 11 11 11 9 9 9 12 12 12 14 14 14 14 14 14 20 20 20 20 19 19 19 19 28 28 28 28 22 22 28 28 28 28 28 28 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 27 27 27 27 27 27 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">3 15 16 12 31 32 2 15 16 11 33 34 10 37 38 10 37 38 23 24 23 24 17 27 17 27 7 8 7 8 4 17 6 8 6 7 6 7 18 39 18 39 18 39 1 40 41 1 40 41 1 40 41 17 35 36 17 35 36 17 35 36 5 37 38 5 37 38 5 37 38 3 33 34 3 33 34 3 33 34 19 22 19 22 19 22 21 43 21 43 6 27 6 27 4 7 4 7 25 26 25 26 49 50 51 49 50 51 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 21 47 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">30.8093 -87.1659 141.7037 -40.5677 -161.1203 78.3667 -8.3829 113.3045 -122.5002 -16.2017 103.1679 -137.0471 -173.5536 -52.945 64.9291 16.3809 136.9895 -105.1365 2.3811 -178.1404 172.3733 -8.1482 -0.1251 179.9299 179.7183 -0.2268 0.741 -179.4174 -179.0985 0.7431 178.7338 -1.3018 0.0368 -179.8018 1.773 -178.3787 -179.8965 -0.0482 -22.5846 158.3662 -139.2037 41.7472 104.5089 -74.5402 69.6354 -48.5762 -172.0941 -178.3691 63.4193 -60.0986 -59.8957 -178.1072 58.3749 177.3848 59.2544 -57.6281 -60.915 -179.0454 64.0721 56.6173 -61.513 -178.3956 -178.8849 60.5621 -56.3439 59.0146 -61.5385 -178.4444 -59.2224 -179.7754 63.3187 34.641 -83.1256 151.5015 149.909 32.1424 -93.2305 -83.3612 158.8722 33.4993 102.3147 -76.6086 -139.3678 41.7089 -21.5979 159.4788 -179.792 -0.2882 -0.8204 178.6834 179.9703 -0.0928 -1.1427 178.7943 0.8178 -179.1466 -178.165 1.8706 -2.0671 177.5143 178.4266 -1.992 57.1667 -62.8305 176.9302 -122.7727 117.2301 -3.0092 179.2265 -1.4745 -0.263 179.0361 -179.2769 0.7428 0.2221 -179.7582 179.5811 -0.1582 -0.0086 -179.748 -179.6434 -0.0257 -0.0333 179.5844 0.1604 179.9026 -179.143 0.5992 -0.0767 -179.6935 179.9034</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-7.188136"
                                 y3="-2.207722"
                                 z3="-1.208846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.449028"
                                 y3="0.702244"
                                 z3="-0.650445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.442056"
                                 y3="0.528555"
                                 z3="1.648285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.018871"
                                 y3="-2.112465"
                                 z3="1.122952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.987148"
                                 y3="-0.30644"
                                 z3="-0.930006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="7.606756"
                                 y3="1.376711"
                                 z3="-0.189682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="7.83422"
                                 y3="-0.965575"
                                 z3="0.334275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="9.660724"
                                 y3="0.214139"
                                 z3="-0.648779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.939935"
                                 y3="-0.093988"
                                 z3="0.438801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.320468"
                                 y3="-0.113058"
                                 z3="-0.15521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.773324"
                                 y3="2.025618"
                                 z3="-0.165358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.862775"
                                 y3="1.883111"
                                 z3="1.360428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.235276"
                                 y3="0.108122"
                                 z3="1.059001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.851133"
                                 y3="-0.212374"
                                 z3="0.280026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.442833"
                                 y3="-0.127119"
                                 z3="0.475475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-7.617902"
                                 y3="-1.46506"
                                 z3="0.347721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.671092"
                                 y3="0.206174"
                                 z3="0.638306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.699875"
                                 y3="-0.164301"
                                 z3="-0.637899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.236401"
                                 y3="1.35898"
                                 z3="0.184061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.417009"
                                 y3="-0.324523"
                                 z3="-0.781921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.23537"
                                 y3="-0.210163"
                                 z3="-0.665098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.456327"
                                 y3="-1.055354"
                                 z3="0.730219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.06184"
                                 y3="0.20154"
                                 z3="0.358252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.19914"
                                 y3="-0.801068"
                                 z3="-1.865028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.452804"
                                 y3="0.254123"
                                 z3="0.405354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.584136"
                                 y3="-0.732019"
                                 z3="-1.801766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.535982"
                                 y3="2.666172"
                                 z3="0.031079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.343342"
                                 y3="0.158604"
                                 z3="-0.12191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.446505"
                                 y3="0.709511"
                                 z3="-0.886177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.632847"
                                 y3="-1.037922"
                                 z3="-0.682543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.725491"
                                 y3="2.276714"
                                 z3="-0.659895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.971236"
                                 y3="2.704228"
                                 z3="-0.499261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.885754"
                                 y3="1.9588"
                                 z3="1.7634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.177984"
                                 y3="2.547772"
                                 z3="1.911359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.122457"
                                 y3="-0.743727"
                                 z3="1.771233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.928591"
                                 y3="1.012591"
                                 z3="1.621158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.557485"
                                 y3="0.697104"
                                 z3="0.852741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.704919"
                                 y3="-1.083766"
                                 z3="0.95827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.02503"
                                 y3="-0.127925"
                                 z3="1.481193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.719575"
                                 y3="-1.359127"
                                 z3="0.397734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.288668"
                                 y3="-2.128621"
                                 z3="1.169666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.35753"
                                 y3="-0.939097"
                                 z3="-1.641078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.189897"
                                 y3="-0.168731"
                                 z3="-1.622037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.482857"
                                 y3="0.574916"
                                 z3="1.1975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.717769"
                                 y3="-1.21086"
                                 z3="-2.748699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.940034"
                                 y3="0.668141"
                                 z3="1.289471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.177901"
                                 y3="-1.097245"
                                 z3="-2.641543">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.998862"
                                 y3="2.205569"
                                 z3="-0.630092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.26538"
                                 y3="2.856937"
                                 z3="-1.020002">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.130874"
                                 y3="3.519511"
                                 z3="0.386185">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.590196"
                                 y3="2.687958"
                                 z3="0.601351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="10.244676"
                                 y3="0.971582"
                                 z3="-0.31325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.152996"
                                 y3="-0.682076"
                                 z3="-0.599571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a52" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H25ClN4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.6919999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25ClN4O3/c1-14-17(18(26)25-19(22)24-14)3-2-10-23-16-6-4-15(5-7-16)8-9-20(13-21)27-11-12-28-20/h4-9,23-24H,2-3,10-13,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,13,25,26,23,24,18,15,14,11,12,16,19,21,20,17,22,28,9,1,8,5,6,7,4,2,3/E:(4,5)(6,7)(11,12)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,25.2,26.1/rA:53ClOOO1NNN2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;;s2;s3s11;s10;s5s10;s9;s1s9;s13;s15;s6s17;s5;s18;s4s7s17;s20;s20;s21s23;s21s24;s19;s6s7s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s5;s18;s23;s24;s25;s26;s6;s27;s27;s27;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5292080 0.0338965 0.0330901</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-14.03135 -14.00668 -13.98408 -10.02845 -10.00508 -9.98649 -9.97584 -9.95295 -9.95163 -9.93895 -9.93756 -9.93123 -9.92331 -9.91495 -9.90256 -9.90244 -9.89383 -9.89307 -9.89269 -9.89180 -9.89144 -9.89120 -9.88241 -9.15723 -6.98298 -6.96906 -6.96856 -1.00595 -0.96307 -0.93040 -0.91108 -0.85255 -0.85042 -0.81211 -0.78949 -0.77118 -0.75650 -0.72755 -0.71373 -0.69578 -0.67530 -0.67219 -0.64715 -0.62117 -0.61266 -0.59131 -0.58228 -0.57298 -0.56737 -0.55337 -0.53520 -0.52183 -0.51718 -0.50069 -0.49376 -0.47382 -0.46834 -0.46341 -0.45488 -0.44957 -0.43970 -0.42678 -0.42396 -0.42146 -0.41608 -0.40550 -0.39774 -0.39000 -0.38700 -0.38578 -0.38201 -0.37554 -0.37368 -0.37023 -0.36697 -0.35983 -0.35324 -0.35239 -0.34677 -0.34368 -0.33722 -0.33115 -0.32182 -0.31411 -0.31055 -0.29853 -0.29545 -0.29097 -0.28930 -0.27823 -0.26949 -0.24779 -0.23723 -0.22668 -0.22206 -0.22053 -0.21953 -0.21438 -0.20609 -0.20477 -0.19282 -0.15978</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.05576 -0.04581 -0.04186 -0.02604 0.01372 0.02438 0.02531 0.04158 0.05209 0.06030 0.06614 0.07783 0.08617 0.08880 0.09394 0.09715 0.10140 0.10563 0.10705 0.11040 0.11630 0.12094 0.12569 0.12781 0.13019 0.13651 0.14320 0.14415 0.14657 0.15254 0.15717 0.16293 0.16764 0.16894 0.17491 0.18110 0.18649 0.18869 0.19383 0.19690 0.19794 0.20404 0.20730 0.21529 0.21865 0.21956 0.22579 0.22819 0.23556 0.23763 0.24169 0.24788 0.25024 0.25224 0.25268 0.25741 0.27061 0.27380 0.28014 0.28310 0.28775 0.29258 0.29290 0.30445 0.31307 0.31459 0.32018 0.32320 0.32829 0.32906 0.33298 0.33387 0.34183 0.34731 0.35022 0.35430 0.35886 0.37047 0.37178 0.37622 0.38163 0.38354 0.38561 0.39136 0.39221 0.39584 0.40404 0.40709 0.41083 0.41899 0.42089 0.43114 0.43599 0.44033 0.44198 0.44666 0.45447 0.45803 0.47391 0.47690 0.48283 0.48855 0.49850 0.50466 0.51412 0.52029 0.52369 0.52838 0.53306 0.53844 0.54827 0.56141 0.56827 0.57131 0.58489 0.59030 0.59982 0.61417 0.61710 0.63645 0.64475 0.64903 0.65836 0.66422 0.67267 0.68759 0.69484 0.70214 0.70793 0.72241 0.73379 0.76329 0.77115 0.78625 0.79357 0.80731 0.80882 0.81311 0.81770 0.82422 0.83573 0.85396 0.86640 0.87452 0.87766 0.89304 0.90602 0.91042 0.91499 0.92016 0.93198 0.93757 0.93868 0.94830 0.96427 0.97398 0.97834 0.98243 1.00154 1.00615 1.02225 1.02721 1.03264 1.05181 1.05839 1.06255 1.06672 1.07549 1.09507 1.10360 1.10705 1.10849 1.11229 1.11345 1.12534 1.13733 1.14746 1.15553 1.17670 1.20088 1.20783 1.22392 1.23200 1.27321 1.29623 1.30992 1.33482 1.33926 1.35351 1.36272 1.41248 1.42865 1.46259 1.47657 1.48878 1.55757 1.74337 1.76416 1.79326 5.92471 5.93458 5.96777 8.73050 22.30547 22.36031 22.42086 22.45410 22.50630 22.54083 22.55310 22.56231 22.57699 22.58793 22.60257 22.60831 22.62106 22.64739 22.67348 22.68127 22.74018 22.75368 22.78108 22.81961 31.42559 31.47942 31.53892 31.54767 41.56401 41.57483 41.58945 217.61656</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.628333"
                                 y3="0.199579"
                                 z3="-0.781124">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.64204"
                                 y3="0.914693"
                                 z3="1.485597">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.685144"
                                 y3="-2.153432"
                                 z3="0.111509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.944229"
                                 y3="-0.238427"
                                 z3="-0.810152">
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                           </atom>
                           <atom elementType="N"
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                                 x3="7.850032"
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                           </atom>
                           <atom elementType="N"
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                                 y3="-1.088175"
                                 z3="-0.377651">
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                           </atom>
                           <atom elementType="N"
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                                 y3="0.03343"
                                 z3="-0.876565">
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                           </atom>
                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                           </atom>
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                                 id="a18"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
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                                 y3="1.381006"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.442568"
                                 y3="-0.243457"
                                 z3="-0.694825">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.321312"
                                 y3="-0.23179"
                                 z3="-0.504747">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.365689"
                                 y3="-1.080815"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.097924"
                                 y3="-0.043583"
                                 z3="0.560796">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.257735"
                                 y3="-0.441211"
                                 z3="-1.85163">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.499822"
                                 y3="-0.037993"
                                 z3="0.642489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.656185"
                                 y3="-0.433273"
                                 z3="-1.750453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.088782"
                                 y3="2.787625"
                                 z3="0.738122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.390192"
                                 y3="0.049276"
                                 z3="-0.437005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.400407"
                                 y3="0.910002"
                                 z3="-0.87212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.589552"
                                 y3="-0.86866"
                                 z3="-0.773305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.436744"
                                 y3="1.948004"
                                 z3="-1.582423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.754462"
                                 y3="2.141359"
                                 z3="-0.925923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.387255"
                                 y3="1.83418"
                                 z3="0.69323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.996207"
                                 y3="2.94043"
                                 z3="1.044107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.234252"
                                 y3="-0.723636"
                                 z3="1.612809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.076069"
                                 y3="1.054627"
                                 z3="1.589958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.605008"
                                 y3="0.827983"
                                 z3="0.890646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.79775"
                                 y3="-0.944157"
                                 z3="1.016501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.201595"
                                 y3="0.000181"
                                 z3="1.640527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.875231"
                                 y3="-1.360743"
                                 z3="0.883285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.522827"
                                 y3="-1.648797"
                                 z3="2.062432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.347446"
                                 y3="-0.504213"
                                 z3="-1.709027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.292621"
                                 y3="-0.376912"
                                 z3="-1.436711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.50642"
                                 y3="0.095373"
                                 z3="1.470957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.779566"
                                 y3="-0.600793"
                                 z3="-2.826581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.965763"
                                 y3="0.116636"
                                 z3="1.622735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.258605"
                                 y3="-0.592673"
                                 z3="-2.653768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.403162"
                                 y3="2.140612"
                                 z3="-0.152255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.201298"
                                 y3="3.463647"
                                 z3="-0.131631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.695778"
                                 y3="3.200252"
                                 z3="1.56729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.034861"
                                 y3="2.816753"
                                 z3="1.045985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="10.293638"
                                 y3="0.857201"
                                 z3="-0.927884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.074238"
                                 y3="-0.877402"
                                 z3="-1.133968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a52" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H25ClN4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.6919999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25ClN4O3/c1-14-17(18(26)25-19(22)24-14)3-2-10-23-16-6-4-15(5-7-16)8-9-20(13-21)27-11-12-28-20/h4-9,23-24H,2-3,10-13,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,13,25,26,23,24,18,15,14,11,12,16,19,21,20,17,22,28,9,1,8,5,6,7,4,2,3/E:(4,5)(6,7)(11,12)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,25.2,26.1/rA:53ClOOO1NNN2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;;s2;s3s11;s10;s5s10;s9;s1s9;s13;s15;s6s17;s5;s18;s4s7s17;s20;s20;s21s23;s21s24;s19;s6s7s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s5;s18;s23;s24;s25;s26;s6;s27;s27;s27;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5130544 0.0329250 0.0319667</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= 304 304 304 304 304 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 24753 NPrTT= 124913 LenC2= 16151 LenP2D= 48983.</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= 338 RedAO= T EigKep= 5.43D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 303 303 303 303 303 MxSgAt= 53 MxSgA2= 53.</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">-1679.62642933389</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.83291655463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.793512779263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.71031155065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.877394996020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.01875244962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308440898971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.12101699031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102264540694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.15514360927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034126618957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.15909924449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003955635220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.15989348890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000794244412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.15996855338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075064482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.15997460743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006054044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.16010425209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129644658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.16011112103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006868943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.16010776497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003356059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.16011186284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004097873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.16011201986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.16011202297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.16011202305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.16011202310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1680.16011202</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.674037654974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.890576882916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.060839074270e+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=      365444 IEndB=      365444 NGot=   939524096 MDV=   939289875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289875 LenY=   939175190</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.98939919e+00 3.59894620e+00 -9.02163674e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">17 8 8 8 7 7 7 7 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">0.004458812 -0.024503930 -0.032331810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007263747 -0.011612061 -0.019992095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093193 -0.015688821 0.018692476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035931598 -0.068335149 0.026892910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001547634 -0.003323022 0.019172335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001024497 -0.023111924 0.004020058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006778242 0.000317581 -0.004794058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009553318 -0.005649686 0.011482192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001754032 -0.004322611 0.003552298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004001502 -0.000606998 0.000484341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000291667 0.009618155 -0.010655596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004056267 0.007963648 0.012282724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002272139 -0.001806820 0.009610819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004215255 0.004499206 -0.011079094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011807100 0.003233872 0.012863891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011284448 0.005170177 0.029978229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003361805 -0.014979978 0.009533116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015845849 0.000030989 -0.017640146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021159780 0.010928630 -0.003476734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016818116 0.000024010 -0.012790138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012465945 0.000693594 -0.001843841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040115604 0.065105177 -0.027267411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002968758 0.000515578 0.004178881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001956594 0.000247051 0.001509913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000676974 0.001049564 0.007142370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003359942 -0.000768479 -0.006245322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012980696 0.008846629 0.001431794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302433 0.013793842 -0.006683696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002417168 0.001044882 0.001142401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000720859 -0.000695973 0.001749393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000167712 0.006082692 0.002641072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849516 0.006864348 0.003054367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001325796 0.006625956 -0.001453605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002063946 0.007449093 -0.001853079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002329156 0.002999768 -0.005789773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002210718 0.000532001 -0.001773815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003545814 -0.003008187 -0.003328314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000267468 0.000195681 -0.000216750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003716106 -0.002551994 0.003798171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005063532 0.002687102 -0.001074836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001049113 0.002966216 -0.002840786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000448194 -0.000249122 -0.003545897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002473283 -0.001120383 0.002874750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002590899 0.001710619 0.004082493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004450379 -0.002151428 -0.005169555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001191184 0.001997547 0.002216631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002703317 -0.001095760 -0.002237938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001786674 0.001809418 -0.002419178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000345249 0.001019284 -0.003635621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004848933 0.002072972 0.000663885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002196983 -0.001175900 -0.001330637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004486674 0.012108427 -0.001688471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004950636 -0.003445481 -0.001893316</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068335149</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012026883</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">-1680.19184826779</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19186941982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021152031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19186920655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000213271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19186955029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19186957079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19186958132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19186958220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19186958230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19186958238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</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">-1680.19186958</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.672985792963e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.820782983872e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.026756397302e+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=      365444 IEndB=      365444 NGot=   939524096 MDV=   939289875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289875 LenY=   939175190</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="338">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="338">-100.669849 -18.774193 -18.768016 -18.714779 -14.073510 -14.041188 -14.008410 -13.985232 -10.035740 -10.006951 -9.984284 -9.980195 -9.951637 -9.950897 -9.942771 -9.941064 -9.930937 -9.929184 -9.921255 -9.905415 -9.900090 -9.894626 -9.894359 -9.893979 -9.893707 -9.891606 -9.891542 -9.886399 -9.148477 -6.974492 -6.960569 -6.960201 -0.983176 -0.951902 -0.915922 -0.894464 -0.860763 -0.852217 -0.815031 -0.764049 -0.759694 -0.751058 -0.718641 -0.710333 -0.690399 -0.672475 -0.665666 -0.645981 -0.625078 -0.615761 -0.598738 -0.580246 -0.571989 -0.564154 -0.555514 -0.534413 -0.526691 -0.516653 -0.502553 -0.485490 -0.477118 -0.472141 -0.470475 -0.454401 -0.441966 -0.435435 -0.428834 -0.423479 -0.419981 -0.417912 -0.398709 -0.394933 -0.393679 -0.385392 -0.383235 -0.380832 -0.373774 -0.366298 -0.363716 -0.360538 -0.359110 -0.355749 -0.346135 -0.336798 -0.332620 -0.328301 -0.323399 -0.319768 -0.311394 -0.308804 -0.299063 -0.295378 -0.294572 -0.284187 -0.277114 -0.271618 -0.241361 -0.233577 -0.222426 -0.221118 -0.219500 -0.217397 -0.215396 -0.207343 -0.202855 -0.183608 -0.154257 -0.058109 -0.048621 -0.037126 -0.024189 -0.014537 0.007969 0.031861 0.040211 0.047080 0.059532 0.067379 0.073211 0.074054 0.082945 0.090654 0.096243 0.102044 0.104494 0.109494 0.113755 0.115481 0.116753 0.120530 0.127299 0.131327 0.133100 0.137993 0.140386 0.144614 0.153659 0.155514 0.158540 0.161672 0.165044 0.168645 0.172679 0.175979 0.182621 0.187529 0.192760 0.194885 0.202203 0.205054 0.210003 0.215089 0.218264 0.223905 0.231443 0.236889 0.239882 0.245917 0.247808 0.252021 0.255025 0.260106 0.264222 0.267229 0.273673 0.277349 0.287797 0.291325 0.294589 0.301290 0.303687 0.309295 0.311391 0.316380 0.317185 0.318795 0.320070 0.325249 0.327472 0.331436 0.341569 0.345069 0.352356 0.354957 0.359621 0.366890 0.368919 0.371443 0.377420 0.381503 0.383170 0.389274 0.394704 0.397774 0.401947 0.406194 0.407031 0.415259 0.422803 0.429462 0.430823 0.443006 0.446513 0.451552 0.457591 0.467670 0.476622 0.479747 0.492326 0.494658 0.498767 0.503527 0.509090 0.515836 0.521440 0.529615 0.535697 0.541318 0.546094 0.550284 0.561834 0.574490 0.586636 0.590043 0.603131 0.612888 0.644427 0.644981 0.650836 0.659550 0.665567 0.677667 0.688953 0.703530 0.714728 0.734294 0.736319 0.748488 0.760144 0.765976 0.777902 0.788742 0.799016 0.805383 0.812181 0.816697 0.829589 0.853180 0.864989 0.867239 0.870252 0.874600 0.893045 0.897922 0.903594 0.906130 0.913907 0.917679 0.937150 0.941705 0.958389 0.965601 0.977751 0.983465 0.989531 1.001098 1.017068 1.031256 1.032277 1.039163 1.051681 1.059436 1.071168 1.076507 1.084573 1.089965 1.098306 1.106995 1.115977 1.122533 1.132952 1.140334 1.146347 1.163875 1.167001 1.176745 1.187549 1.220863 1.230195 1.231728 1.253336 1.286068 1.304435 1.326527 1.332140 1.357437 1.372389 1.414332 1.433632 1.460329 1.485841 1.495377 1.560902 1.688138 1.748735 1.803361 5.924742 5.939864 5.949362 8.694313 22.305975 22.355073 22.420471 22.453012 22.506903 22.539828 22.547078 22.554128 22.578621 22.588146 22.599869 22.607157 22.622419 22.643772 22.674560 22.681221 22.727914 22.753539 22.771987 22.806283 31.416715 31.469978 31.542475 31.547240 41.530805 41.569294 41.597261 217.569954</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="338">137.017138 29.116967 29.117556 29.117324 22.044602 22.046234 22.046157 22.045012 15.959068 15.960523 15.956653 15.956668 15.958166 15.958720 15.956198 15.957028 15.958876 15.955330 15.954067 15.956855 15.957138 15.954326 15.954709 15.954882 15.954284 15.954486 15.954635 15.953962 21.398389 20.479442 20.497536 20.498068 2.247882 1.893869 2.500115 2.769263 1.963997 1.827495 2.095883 1.710444 1.935197 1.625061 1.721297 1.785904 1.657768 1.557702 1.587335 1.672347 1.820096 1.901964 1.720238 1.650882 1.600135 1.487890 1.524066 1.603340 1.418153 1.629207 1.420938 1.553703 1.598644 1.375689 1.449923 1.268443 1.348696 1.336602 1.083971 1.019413 1.384895 1.279899 1.422697 1.475785 1.107675 1.259962 1.337302 1.255962 1.296118 1.410476 1.237366 1.436242 1.417849 1.354830 1.427550 1.906200 1.951195 1.463277 1.191594 1.455783 1.622362 1.480909 1.416674 1.497642 1.408756 1.628173 2.121892 1.211273 2.341678 2.284649 2.095452 1.794245 1.916194 1.699023 1.184839 2.090257 1.858091 2.351146 1.502438 1.864083 1.503200 1.957184 1.412068 2.552905 1.252909 1.637832 1.993577 1.314631 1.289247 1.461453 2.070968 1.752198 1.481712 1.327158 1.160354 1.136402 1.152039 1.160107 1.184765 1.228547 1.683391 1.410176 1.389424 1.456683 1.444980 1.784182 1.562427 1.342617 1.411280 1.495480 1.402142 1.449477 1.578251 1.499235 1.352795 1.466185 1.600739 1.371921 1.497561 1.434073 1.613308 1.451773 1.790763 1.597799 1.428292 1.602119 1.252767 1.334546 1.816263 1.428466 1.563364 1.322904 1.531295 1.583199 1.493860 1.544090 1.284795 1.840241 1.480276 1.534530 1.540622 1.324184 1.771617 1.336281 1.356479 1.658756 1.555652 1.873986 1.659090 1.736725 1.580944 1.639728 1.847796 1.853552 1.694892 1.830195 1.764958 1.946051 1.841480 2.086345 1.934612 1.741745 2.322901 1.715300 2.168938 2.093096 2.007503 1.727155 2.178477 1.997654 2.176138 1.967871 2.301920 2.065432 2.205838 2.378739 2.416162 1.897038 2.007671 2.104336 1.953009 2.066897 2.028255 2.068935 1.685134 1.921817 2.220885 2.121768 2.846167 2.437116 2.333703 2.243193 2.017288 2.211008 2.748019 2.479190 2.489390 2.365374 2.731701 2.245879 2.541692 3.109446 2.212551 2.182550 2.167626 2.389099 2.742552 2.650657 2.588413 2.600263 2.709915 2.338278 2.706038 2.655375 2.650513 2.443601 2.544083 2.627025 2.740557 2.794036 2.963530 2.776285 2.720482 2.868143 2.923183 2.859736 3.092951 2.753979 3.024145 2.804757 2.859975 2.905202 2.924725 2.923306 2.970055 2.935096 2.969139 2.817458 2.816606 2.736453 2.897920 2.687914 2.954627 3.035848 2.647798 2.844485 2.637535 2.770354 2.853967 2.757398 2.684543 2.973973 2.860560 2.737445 2.865689 2.686154 2.872065 2.659192 2.611086 2.928115 2.731168 2.944526 2.897193 2.828859 3.188132 2.953503 2.908146 2.811609 2.882662 3.704099 3.729847 3.316453 3.153423 2.937085 3.564196 5.194327 5.219602 5.350157 16.521658 16.568956 16.516463 34.770149 57.410603 57.403057 57.405060 57.407155 57.409409 57.411231 57.411254 57.400839 57.380155 57.407144 57.389422 57.392149 57.391794 57.402537 57.384508 57.391551 57.394999 57.400135 57.398179 57.381615 80.072715 80.073829 80.071727 80.070247 105.842915 105.846212 105.842576 561.730681</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.672985792963D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16697.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T19:25:16.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                        y3="1.05462741"
                        z3="1.58995774"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.60500775"
                        y3="0.82798275"
                        z3="0.89064593"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.79775029"
                        y3="-0.9441571"
                        z3="1.0165011"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.20159548"
                        y3="0.00018126"
                        z3="1.64052686"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.87523122"
                        y3="-1.36074325"
                        z3="0.88328465"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.52282672"
                        y3="-1.6487974"
                        z3="2.06243151"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.34744555"
                        y3="-0.50421313"
                        z3="-1.70902704"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.29262087"
                        y3="-0.37691163"
                        z3="-1.43671102"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.50642024"
                        y3="0.09537326"
                        z3="1.47095712"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.77956647"
                        y3="-0.60079253"
                        z3="-2.82658089"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.96576263"
                        y3="0.11663571"
                        z3="1.62273502"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.25860549"
                        y3="-0.59267328"
                        z3="-2.65376823"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.40316179"
                        y3="2.14061199"
                        z3="-0.15225518"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.20129766"
                        y3="3.46364725"
                        z3="-0.13163107"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.69577831"
                        y3="3.20025201"
                        z3="1.56729015"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.03486116"
                        y3="2.81675346"
                        z3="1.04598471"/>
                  <atom elementType="H"
                        id="a52"
                        x3="10.29363801"
                        y3="0.85720076"
                        z3="-0.9278845"/>
                  <atom elementType="H"
                        id="a53"
                        x3="10.07423809"
                        y3="-0.8774017"
                        z3="-1.13396788"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.6919999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25ClN4O3/c1-14-17(18(26)25-19(22)24-14)3-2-10-23-16-6-4-15(5-7-16)8-9-20(13-21)27-11-12-28-20/h4-9,23-24H,2-3,10-13,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,13,25,26,23,24,18,15,14,11,12,16,19,21,20,17,22,28,9,1,8,5,6,7,4,2,3/E:(4,5)(6,7)(11,12)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,25.2,26.1/rA:53ClOOO1NNN2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;;s2;s3s11;s10;s5s10;s9;s1s9;s13;s15;s6s17;s5;s18;s4s7s17;s20;s20;s21s23;s21s24;s19;s6s7s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s5;s18;s23;s24;s25;s26;s6;s27;s27;s27;s8;s8;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259701</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-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">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H25ClN4O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-7.24411"
                        y3="-2.94255"
                        z3="0.02731"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-7.62833"
                        y3="0.19958"
                        z3="-0.78112"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.64204"
                        y3="0.91469"
                        z3="1.4856"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.68514"
                        y3="-2.15343"
                        z3="0.11151"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.94423"
                        y3="-0.23843"
                        z3="-0.81015"/>
                  <atom elementType="N"
                        id="a6"
                        x3="7.85003"
                        y3="1.28519"
                        z3="-0.07884"/>
                  <atom elementType="N"
                        id="a7"
                        x3="7.71145"
                        y3="-1.08818"
                        z3="-0.37765"/>
                  <atom elementType="N"
                        id="a8"
                        x3="9.70107"
                        y3="0.03343"
                        z3="-0.87657"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-7.10429"
                        y3="-0.14712"
                        z3="0.54513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.32059"
                        y3="0.03599"
                        z3="-0.19532"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.74619"
                        y3="1.67582"
                        z3="-0.77023"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-8.28854"
                        y3="1.95457"
                        z3="0.64521"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.3335"
                        y3="0.17363"
                        z3="0.97252"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.87188"
                        y3="-0.08353"
                        z3="0.31482"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.5973"
                        y3="-0.11651"
                        z3="0.62425"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-7.78732"
                        y3="-1.43841"
                        z3="1.01677"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.76696"
                        y3="0.22832"
                        z3="0.48702"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.78938"
                        y3="-0.24301"
                        z3="-0.46798"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.52006"
                        y3="1.38101"
                        z3="0.39177"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.44257"
                        y3="-0.24346"
                        z3="-0.69483"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.32131"
                        y3="-0.23179"
                        z3="-0.50475"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.36569"
                        y3="-1.08082"
                        z3="0.06777"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.09792"
                        y3="-0.04358"
                        z3="0.5608"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.25774"
                        y3="-0.44121"
                        z3="-1.85163"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.49982"
                        y3="-0.03799"
                        z3="0.64249"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.65619"
                        y3="-0.43327"
                        z3="-1.75045"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.08878"
                        y3="2.78763"
                        z3="0.73812"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.39019"
                        y3="0.04928"
                        z3="-0.43701"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.40041"
                        y3="0.9100"
                        z3="-0.87212"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.58955"
                        y3="-0.86866"
                        z3="-0.77331"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.43674"
                        y3="1.9480"
                        z3="-1.58242"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.75446"
                        y3="2.14136"
                        z3="-0.92592"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-9.38725"
                        y3="1.83418"
                        z3="0.69323"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.99621"
                        y3="2.94043"
                        z3="1.04411"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.23425"
                        y3="-0.72364"
                        z3="1.61281"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.07607"
                        y3="1.05463"
                        z3="1.58996"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.60501"
                        y3="0.82798"
                        z3="0.89065"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.79775"
                        y3="-0.94416"
                        z3="1.0165"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.2016"
                        y3="0.00018"
                        z3="1.64053"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.87523"
                        y3="-1.36074"
                        z3="0.88329"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.52283"
                        y3="-1.6488"
                        z3="2.06243"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.34745"
                        y3="-0.50421"
                        z3="-1.70903"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.29262"
                        y3="-0.37691"
                        z3="-1.43671"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.50642"
                        y3="0.09537"
                        z3="1.47096"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.77957"
                        y3="-0.60079"
                        z3="-2.82658"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.96576"
                        y3="0.11664"
                        z3="1.62274"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.25861"
                        y3="-0.59267"
                        z3="-2.65377"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.40316"
                        y3="2.14061"
                        z3="-0.15226"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.2013"
                        y3="3.46365"
                        z3="-0.13163"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.69578"
                        y3="3.20025"
                        z3="1.56729"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.03486"
                        y3="2.81675"
                        z3="1.04598"/>
                  <atom elementType="H"
                        id="a52"
                        x3="10.29364"
                        y3="0.8572"
                        z3="-0.92788"/>
                  <atom elementType="H"
                        id="a53"
                        x3="10.07424"
                        y3="-0.8774"
                        z3="-1.13397"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
               </bondArray>
               <formula concise="C20H25ClN4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.6919999999997</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/C20H25ClN4O3/c1-14-17(18(26)25-19(22)24-14)3-2-10-23-16-6-4-15(5-7-16)8-9-20(13-21)27-11-12-28-20/h4-9,23-24H,2-3,10-13,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,13,25,26,23,24,18,15,14,11,12,16,19,21,20,17,22,28,9,1,8,5,6,7,4,2,3/E:(4,5)(6,7)(11,12)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,25.2,26.1/rA:53ClOOO1NNN2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;;s2;s3s11;s10;s5s10;s9;s1s9;s13;s15;s6s17;s5;s18;s4s7s17;s20;s20;s21s23;s21s24;s19;s6s7s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s5;s18;s23;s24;s25;s26;s6;s27;s27;s27;s8;s8;/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-16000.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=000259701-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">000259701</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">35 16 16 16 14 14 14 14 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="53">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 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="53">3 0 0 0 2 2 2 2 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="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000253 0.000050 0.090070 0.023568</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.692905e-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">2440.8489306852</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">784</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">C20H25ClN4O3</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="6.991178"
                                 y3="-2.558493"
                                 z3="-0.374886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.244078"
                                 y3="0.417104"
                                 z3="0.950257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.263529"
                                 y3="1.498985"
                                 z3="-1.16605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.956126"
                                 y3="-2.219691"
                                 z3="-0.593778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.305197"
                                 y3="-0.319613"
                                 z3="0.72968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-8.252516"
                                 y3="1.06153"
                                 z3="0.118478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-8.028298"
                                 y3="-1.322165"
                                 z3="0.023095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-10.066089"
                                 y3="-0.369446"
                                 z3="0.659669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.752878"
                                 y3="0.27748"
                                 z3="-0.425604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.681092"
                                 y3="-0.030243"
                                 z3="0.119908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.305961"
                                 y3="1.877836"
                                 z3="1.186305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.857825"
                                 y3="2.406747"
                                 z3="-0.151979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.681437"
                                 y3="0.263991"
                                 z3="-1.029665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.221637"
                                 y3="-0.01251"
                                 z3="-0.373006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.247124"
                                 y3="0.268007"
                                 z3="-0.52961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.491203"
                                 y3="-0.892759"
                                 z3="-1.090305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.122828"
                                 y3="0.1870"
                                 z3="-0.571458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.428815"
                                 y3="-0.066456"
                                 z3="0.509723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.92045"
                                 y3="1.280735"
                                 z3="-0.302263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.082319"
                                 y3="-0.256833"
                                 z3="0.64372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.961001"
                                 y3="-0.112923"
                                 z3="0.517572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.67746"
                                 y3="-1.19376"
                                 z3="-0.387124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.747771"
                                 y3="0.171745"
                                 z3="-0.547715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.887528"
                                 y3="-0.615397"
                                 z3="1.768385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.149485"
                                 y3="0.23993"
                                 z3="-0.598443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.28599"
                                 y3="-0.541781"
                                 z3="1.698764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.537893"
                                 y3="2.739583"
                                 z3="-0.402037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.750514"
                                 y3="-0.234873"
                                 z3="0.25591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.803839"
                                 y3="0.71581"
                                 z3="0.930253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.923877"
                                 y3="-1.027219"
                                 z3="0.534502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.973822"
                                 y3="2.035289"
                                 z3="2.046409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.295119"
                                 y3="2.276009"
                                 z3="1.396439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.960899"
                                 y3="2.334569"
                                 z3="-0.19661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.534101"
                                 y3="3.434336"
                                 z3="-0.388125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.538916"
                                 y3="-0.510367"
                                 z3="-1.807464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.448696"
                                 y3="1.243807"
                                 z3="-1.487316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.981224"
                                 y3="0.990795"
                                 z3="-0.784386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.104711"
                                 y3="-0.74144"
                                 z3="-1.205793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.862063"
                                 y3="0.538028"
                                 z3="-1.520491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.573332"
                                 y3="-0.800295"
                                 z3="-0.923412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.250095"
                                 y3="-0.935587"
                                 z3="-2.161596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.711039"
                                 y3="-0.745032"
                                 z3="1.563654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.922663"
                                 y3="-0.341762"
                                 z3="1.453089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.164692"
                                 y3="0.439212"
                                 z3="-1.434315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.401661"
                                 y3="-0.951422"
                                 z3="2.693405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.623399"
                                 y3="0.571525"
                                 z3="-1.529755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.880852"
                                 y3="-0.827875"
                                 z3="2.575455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.838725"
                                 y3="1.872949"
                                 z3="0.321062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.688602"
                                 y3="3.257312"
                                 z3="0.565113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.148016"
                                 y3="3.262744"
                                 z3="-1.163796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.48148"
                                 y3="2.85636"
                                 z3="-0.679042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-10.69018"
                                 y3="0.413077"
                                 z3="0.834414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-10.408109"
                                 y3="-1.322891"
                                 z3="0.755004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a52" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H25ClN4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.6919999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25ClN4O3/c1-14-17(18(26)25-19(22)24-14)3-2-10-23-16-6-4-15(5-7-16)8-9-20(13-21)27-11-12-28-20/h4-9,23-24H,2-3,10-13,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,13,25,26,23,24,18,15,14,11,12,16,19,21,20,17,22,28,9,1,8,5,6,7,4,2,3/E:(4,5)(6,7)(11,12)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,25.2,26.1/rA:53ClOOO1NNN2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;;s2;s3s11;s10;s5s10;s9;s1s9;s13;s15;s6s17;s5;s18;s4s7s17;s20;s20;s21s23;s21s24;s19;s6s7s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s5;s18;s23;s24;s25;s26;s6;s27;s27;s27;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5130544 0.0329250 0.0319667</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= 24753 NPrTT= 124913 LenC2= 16151 LenP2D= 48983.</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= 338 RedAO= T EigKep= 5.43D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 303 303 303 303 303 MxSgAt= 53 MxSgA2= 53.</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">-1679.66655315948</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.73682426922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.929728890261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.78605799261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.049233723386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.14454160688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.358483614272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.16141807832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016876471441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.18934719577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027929117448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19137073344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002023537678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19163326198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262528538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19169873595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065473967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19171209441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013358456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19172438590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012291493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19184792330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123537403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19184353566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004387643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19185040311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006867446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19185457134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004168239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19185540844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000837098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19185543180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19185543271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19185543289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19185543287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-1680.19185543</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.672985774742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.820782907565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.026756346705e+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=      366004 IEndB=      366004 NGot=   939524096 MDV=   939289315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289315 LenY=   939174630</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=111</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= 939523224 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= 540000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 1.07D+03 2.52D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 3.25D+02 3.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.05D+00 6.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 5.32D-04 1.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 6.70D-08 1.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 5.51D-12 3.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 2.15D-15 3.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 753 with 162 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 297.85 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">467.692 7.333 229.801 -30.980 -11.522 196.063</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">744.608 -20.788 445.601 -90.599 -35.906 386.436</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">PT7125.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T19:55:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-100.66987 -18.77419 -18.76800 -18.71479 -14.07351 -14.04120 -14.00840 -13.98525 -10.03576 -10.00694 -9.98429 -9.98019 -9.95164 -9.95090 -9.94278 -9.94106 -9.93093 -9.92919 -9.92124 -9.90541 -9.90009 -9.89462 -9.89435 -9.89397 -9.89369 -9.89160 -9.89154 -9.88638 -9.14850 -6.97451 -6.96059 -6.96022 -0.98317 -0.95191 -0.91592 -0.89446 -0.86077 -0.85221 -0.81504 -0.76405 -0.75970 -0.75105 -0.71864 -0.71033 -0.69040 -0.67247 -0.66566 -0.64598 -0.62508 -0.61576 -0.59874 -0.58025 -0.57199 -0.56415 -0.55551 -0.53441 -0.52669 -0.51665 -0.50255 -0.48549 -0.47712 -0.47214 -0.47047 -0.45440 -0.44196 -0.43543 -0.42884 -0.42348 -0.41998 -0.41791 -0.39871 -0.39493 -0.39369 -0.38539 -0.38324 -0.38084 -0.37377 -0.36630 -0.36371 -0.36054 -0.35911 -0.35575 -0.34613 -0.33680 -0.33262 -0.32830 -0.32340 -0.31977 -0.31139 -0.30880 -0.29906 -0.29538 -0.29457 -0.28418 -0.27711 -0.27161 -0.24138 -0.23358 -0.22242 -0.22113 -0.21951 -0.21739 -0.21539 -0.20734 -0.20285 -0.18361 -0.15425</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.05810 -0.04861 -0.03713 -0.02418 -0.01454 0.00796 0.03187 0.04021 0.04707 0.05953 0.06737 0.07321 0.07405 0.08294 0.09065 0.09624 0.10205 0.10449 0.10948 0.11375 0.11547 0.11675 0.12053 0.12730 0.13133 0.13310 0.13799 0.14038 0.14461 0.15365 0.15550 0.15854 0.16167 0.16505 0.16865 0.17268 0.17598 0.18263 0.18752 0.19276 0.19489 0.20220 0.20505 0.20999 0.21509 0.21827 0.22391 0.23142 0.23686 0.23982 0.24589 0.24773 0.25204 0.25503 0.26005 0.26419 0.26723 0.27367 0.27732 0.28781 0.29129 0.29455 0.30129 0.30367 0.30928 0.31141 0.31635 0.31716 0.31875 0.32008 0.32525 0.32746 0.33145 0.34157 0.34504 0.35234 0.35495 0.35963 0.36688 0.36888 0.37145 0.37740 0.38150 0.38317 0.38936 0.39471 0.39779 0.40194 0.40616 0.40700 0.41525 0.42281 0.42946 0.43083 0.44299 0.44652 0.45154 0.45760 0.46765 0.47664 0.47975 0.49234 0.49468 0.49877 0.50352 0.50907 0.51583 0.52146 0.52961 0.53570 0.54132 0.54607 0.55030 0.56183 0.57450 0.58662 0.59006 0.60313 0.61289 0.64444 0.64498 0.65086 0.65955 0.66555 0.67766 0.68895 0.70355 0.71472 0.73427 0.73631 0.74847 0.76012 0.76594 0.77791 0.78874 0.79899 0.80534 0.81218 0.81671 0.82959 0.85319 0.86500 0.86721 0.87025 0.87460 0.89304 0.89792 0.90358 0.90613 0.91392 0.91768 0.93713 0.94170 0.95839 0.96560 0.97776 0.98347 0.98953 1.00111 1.01706 1.03126 1.03230 1.03916 1.05166 1.05941 1.07117 1.07651 1.08457 1.08994 1.09832 1.10697 1.11599 1.12254 1.13296 1.14032 1.14635 1.16387 1.16698 1.17675 1.18756 1.22084 1.23014 1.23170 1.25335 1.28605 1.30441 1.32652 1.33213 1.35745 1.37238 1.41431 1.43356 1.46032 1.48583 1.49537 1.56090 1.68814 1.74876 1.80339 5.92478 5.93982 5.94937 8.69429 22.30598 22.35507 22.42046 22.45302 22.50691 22.53983 22.54709 22.55412 22.57862 22.58815 22.59986 22.60716 22.62242 22.64378 22.67457 22.68123 22.72792 22.75354 22.77200 22.80629 31.41671 31.46997 31.54246 31.54725 41.53081 41.56930 41.59725 217.56993</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cl O O O N N N N 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="53">-0.051005 -0.258169 -0.285263 -0.251102 -0.416507 -0.425273 -0.038354 -0.628472 0.268863 -0.469204 -0.333219 -0.300545 -0.504173 -0.344002 -0.241158 -0.633892 0.109788 -0.319882 0.270676 0.454578 0.527008 -0.030394 -0.375545 -0.446768 -0.405569 -0.400948 -0.798162 0.137297 0.212137 0.262538 0.233371 0.227708 0.213333 0.223754 0.241640 0.186439 0.202434 0.224940 0.239740 0.277771 0.269265 0.297156 0.257729 0.235205 0.215305 0.220550 0.228002 0.306823 0.241090 0.245002 0.260694 0.309853 0.356916</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O O N N N N 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="28">-0.051005 -0.258169 -0.285263 -0.251102 -0.119351 -0.118450 -0.038354 0.038297 0.268863 0.005470 0.127859 0.136542 -0.076094 0.083372 -0.001417 -0.086855 0.109788 -0.062153 0.270676 0.454578 0.527008 -0.030394 -0.140339 -0.231463 -0.185019 -0.172946 -0.051376 0.137297</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">-3.59287506e+00 4.18589589e+00 8.34217405e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.67691651e+02 7.33253474e+00 2.29801416e+02 -3.09802264e+01 -1.15223999e+01 1.96063479e+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">-2.7979 -1.0426 -0.0023 -0.0017 -0.0016 2.7152 8.4310 10.3949 20.4969</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="153">8.2327 10.3203 20.4325 26.6780 30.4735 41.6872 46.1638 50.6460 57.9782 75.8006 77.9697 88.5326 97.0102 111.7673 140.1055 159.8305 166.3173 176.8498 182.4848 201.5255 204.7571 225.3294 246.3396 274.2905 292.6295 298.1183 306.6017 325.5483 333.0730 358.0893 368.3013 395.2905 413.8110 419.5689 447.3351 487.5160 497.4700 506.5045 514.9462 524.9498 536.4655 557.3330 563.9764 575.0297 592.3060 611.3299 612.3082 637.3078 650.1337 686.7002 697.5108 728.9508 742.0978 752.8727 757.0386 784.5864 789.8278 807.9121 814.1990 832.9058 844.5642 850.6735 853.1931 887.2533 889.2263 915.6674 926.1255 941.4294 946.4679 954.7330 973.6891 991.1705 996.0897 997.8344 1030.0607 1039.5955 1046.7116 1057.1711 1063.4329 1072.3221 1097.7465 1102.1476 1126.6207 1133.1428 1151.5133 1162.1816 1168.3144 1190.2303 1191.8647 1201.0300 1217.4983 1218.2336 1245.2995 1251.2774 1258.1892 1272.4259 1283.8521 1289.9997 1298.9459 1300.5559 1319.1078 1321.0497 1328.7900 1331.8923 1341.1658 1366.8125 1377.2533 1380.6803 1403.5301 1424.8517 1438.0495 1448.0077 1457.1375 1465.9281 1468.8159 1470.9402 1472.8624 1477.4421 1478.7406 1498.1226 1530.5296 1559.3354 1572.2613 1592.0823 1631.8117 1635.5725 1658.1325 1662.6018 2924.3220 2969.8158 2975.0538 2979.7993 2993.5333 2997.8122 3004.8459 3035.5442 3045.4626 3061.7803 3070.0260 3078.9691 3097.3412 3108.2080 3112.0105 3124.2724 3129.0087 3130.3186 3133.9088 3158.7487 3160.2799 3535.6774 3553.1781 3556.2201 3705.3112</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">5.9041 6.2197 5.5979 5.4908 4.1913 4.4004 4.3046 3.8651 1.1776 4.0725 5.0311 4.3477 4.0590 2.0260 2.8988 4.6154 3.6037 2.9812 5.7209 4.1645 4.2029 1.1511 3.6572 5.5460 3.6599 3.4932 2.4571 4.5743 2.9464 3.9891 1.3518 3.0562 3.1380 4.4859 4.1488 4.5417 4.8117 3.5565 1.1293 3.9292 3.9729 1.5802 2.4244 3.5839 4.9056 5.5857 2.9387 6.8863 5.1335 6.7973 9.0959 3.2237 1.2073 5.4487 5.3668 5.3886 3.8942 1.3884 1.7751 3.3152 2.1021 1.5906 2.3324 4.3402 1.9478 2.9792 1.8746 1.4145 3.0039 1.3774 3.3344 3.6609 1.4329 2.0820 3.2950 1.6673 1.7114 1.9860 3.1431 1.6229 1.6343 2.6217 2.0393 1.9656 2.5953 1.2609 3.1652 1.1801 1.3918 1.2802 3.0664 1.7616 1.6012 1.3076 1.2808 1.2811 1.6039 1.2467 1.6364 1.5546 1.3052 1.7519 1.2569 1.3502 1.6336 1.7258 2.7245 2.5084 1.4746 1.0999 3.7312 1.4665 2.1077 1.0923 1.0834 1.1303 1.7727 1.0934 1.1040 1.0993 3.2169 6.9745 4.5796 1.5088 5.5147 2.5731 6.2729 6.6508 1.0598 1.0979 1.0413 1.0610 1.0591 1.0634 1.0629 1.0997 1.0980 1.1046 1.0560 1.1033 1.0899 1.0867 1.1034 1.0892 1.0875 1.0938 1.0962 1.0948 1.1115 1.0770 1.0461 1.0767 1.1052</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0002 0.0004 0.0014 0.0023 0.0023 0.0045 0.0054 0.0058 0.0023 0.0138 0.0180 0.0201 0.0225 0.0149 0.0335 0.0695 0.0587 0.0549 0.1122 0.0996 0.1038 0.0344 0.1308 0.2458 0.1847 0.1829 0.1361 0.2856 0.1926 0.3014 0.1080 0.2814 0.3166 0.4653 0.4891 0.6360 0.7016 0.5376 0.1764 0.6380 0.6737 0.2892 0.4543 0.6982 1.0140 1.2299 0.6492 1.6479 1.2784 1.8885 2.6073 1.0093 0.3917 1.8197 1.8122 1.9544 1.4313 0.5340 0.6933 1.3550 0.8834 0.6782 1.0003 2.0131 0.9074 1.4717 0.9473 0.7386 1.5854 0.7397 1.8626 2.1190 0.8376 1.2214 2.0598 1.0617 1.1047 1.3077 2.0943 1.0995 1.1604 1.8764 1.5250 1.4870 2.0276 1.0034 2.5455 0.9850 1.1649 1.0881 2.6781 1.5404 1.4630 1.2063 1.1946 1.2221 1.5576 1.2223 1.6267 1.5493 1.3381 1.8013 1.3076 1.4112 1.7312 1.8996 3.0449 2.8173 1.7115 1.3157 4.5462 1.8117 2.6367 1.3830 1.3772 1.4410 2.2657 1.4062 1.4224 1.4536 4.4399 9.9917 6.6701 2.2532 8.6519 4.0556 10.1615 10.8318 5.3399 5.7053 5.4300 5.5505 5.5920 5.6305 5.6543 5.9703 6.0002 6.1008 5.8641 6.1626 6.1608 6.1855 6.2962 6.2640 6.2735 6.3151 6.3432 6.4359 6.5404 7.9324 7.7812 8.0229 8.9398</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="153">1.1845 1.8886 0.8584 6.5574 2.1149 2.4095 2.6770 0.4185 0.1405 1.6276 2.7785 5.5252 2.2440 1.5146 3.3514 5.0942 2.7752 7.6527 0.5897 1.1426 0.5126 67.3239 4.5180 4.4504 1.7106 3.6908 1.1931 0.8267 6.4328 2.3676 80.5221 36.6624 2.0364 3.2410 5.6999 2.4292 14.4584 22.9682 335.9363 21.8687 19.5354 8.2424 16.7313 2.7456 3.5781 0.0450 1.9062 0.2384 21.9926 56.8480 7.8938 3.0409 7.9429 14.4012 4.3457 3.6420 18.1751 14.2936 64.5973 23.2410 2.3022 3.6533 2.1487 20.1799 15.6379 75.9222 2.8049 2.7615 12.9256 0.3450 12.7671 38.2338 44.7238 12.9589 2.8316 0.9805 2.0909 30.5740 4.5159 101.5974 7.8473 3.7700 3.1308 13.7523 40.4489 7.2780 32.1848 110.5372 8.4948 2.8737 33.1910 27.9777 128.4139 22.6240 6.7231 15.1587 34.7508 15.6560 6.6577 61.5039 26.9943 43.5995 2.6059 0.9952 21.8770 15.0008 225.1561 17.6011 37.4606 11.0614 23.3092 55.7175 150.0230 6.6167 34.5072 26.6120 7.9688 0.7710 8.7907 100.9337 299.4090 520.6021 19.4832 15.2279 786.9105 185.2971 28.9889 222.4153 63.1823 25.5204 26.2047 24.6621 44.3662 99.0999 38.8730 1.2988 15.8258 35.3731 15.8287 28.4078 5.2330 20.9485 40.6606 20.6415 11.4126 10.9645 24.3256 20.9484 10.8845 20.9019 114.3076 60.8055 41.7611</array>
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</module>
