<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268389</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        x3="-5.8205"
                        y3="1.58878"
                        z3="-0.04806"/>
                  <atom elementType="O"
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                        x3="5.80787"
                        y3="-1.60445"
                        z3="-0.34046"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.37144"
                        y3="-0.37969"
                        z3="-0.45774"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.35873"
                        y3="0.36397"
                        z3="0.0689"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.6573"
                        y3="-0.82171"
                        z3="-0.3092"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.64458"
                        y3="0.8060"
                        z3="-0.07953"/>
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                        id="a7"
                        x3="-1.01814"
                        y3="1.03837"
                        z3="-0.09581"/>
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                        id="a8"
                        x3="-0.42241"
                        y3="-1.35094"
                        z3="0.19511"/>
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                        id="a9"
                        x3="0.40969"
                        y3="1.33517"
                        z3="-0.58401"/>
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                        id="a10"
                        x3="1.00547"
                        y3="-1.05412"
                        z3="-0.29298"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.6888"
                        y3="-0.0218"
                        z3="-0.36738"/>
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                        id="a12"
                        x3="3.67611"
                        y3="0.00611"
                        z3="-0.02153"/>
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                        id="a13"
                        x3="-5.04261"
                        y3="-0.59546"
                        z3="-0.37828"/>
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                        x3="5.02991"
                        y3="0.57979"
                        z3="-0.01051"/>
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                        id="a15"
                        x3="-6.16364"
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                        z3="-0.21131"/>
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                        x3="6.15098"
                        y3="-0.28194"
                        z3="-0.17724"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.29005"
                        y3="-1.96132"
                        z3="-0.55157"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.2773"
                        y3="1.94567"
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                        x3="-7.47363"
                        y3="-0.22266"
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                        z3="0.00297"/>
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                        x3="-6.8956"
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                        z3="0.11279"/>
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                        id="a26"
                        x3="6.88299"
                        y3="-2.58575"
                        z3="-0.50141"/>
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                        x3="-6.14633"
                        y3="3.88103"
                        z3="0.24826"/>
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                        x3="6.13375"
                        y3="-3.8967"
                        z3="-0.63677"/>
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                        x3="-1.72557"
                        y3="1.73178"
                        z3="-0.60058"/>
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                        id="a30"
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                        y3="1.21966"
                        z3="0.99886"/>
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                        id="a31"
                        x3="-0.47081"
                        y3="-1.29538"
                        z3="1.30514"/>
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                        id="a32"
                        x3="-0.71425"
                        y3="-2.38495"
                        z3="-0.09786"/>
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                        id="a33"
                        x3="0.70155"
                        y3="2.36921"
                        z3="-0.29118"/>
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                        id="a34"
                        x3="0.45805"
                        y3="1.27948"
                        z3="-1.69404"/>
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                        id="a35"
                        x3="1.08534"
                        y3="-1.23548"
                        z3="-1.38763"/>
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                        id="a36"
                        x3="1.71285"
                        y3="-1.74748"
                        z3="0.21191"/>
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                        id="a37"
                        x3="-3.6600"
                        y3="1.07896"
                        z3="-0.4090"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.64733"
                        y3="-1.09466"
                        z3="0.01988"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.44512"
                        y3="-2.6428"
                        z3="-0.68363"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.43234"
                        y3="2.62716"
                        z3="0.29457"/>
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                        id="a41"
                        x3="-8.32593"
                        y3="0.43424"
                        z3="-0.08776"/>
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                        id="a42"
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                        y3="-0.4499"
                        z3="-0.30033"/>
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                        z3="-0.6947"/>
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                        z3="-0.39671"/>
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                        z3="0.00841"/>
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                        z3="1.01801"/>
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                        x3="-7.53762"
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                        z3="-0.78389"/>
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                        x3="7.52513"
                        y3="-2.5495"
                        z3="0.39517"/>
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                        x3="7.45772"
                        y3="-2.32538"
                        z3="-1.40671"/>
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                        x3="-5.45538"
                        y3="3.85842"
                        z3="1.10275"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.83523"
                        y3="4.72134"
                        z3="0.39112"/>
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                        id="a53"
                        x3="-5.53781"
                        y3="4.08731"
                        z3="-0.64315"/>
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                        id="a54"
                        x3="6.82267"
                        y3="-4.7370"
                        z3="-0.77957"/>
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                        id="a55"
                        x3="5.52527"
                        y3="-4.10293"
                        z3="0.25469"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.44277"
                        y3="-3.87419"
                        z3="-1.49122"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
               </bondArray>
               <formula concise="C22H28N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.26099999999974</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/C22H28N4O2/c1-3-27-21-11-7-5-9-19(21)17-23-25-13-15-26(16-14-25)24-18-20-10-6-8-12-22(20)28-4-2/h5-12,17-18H,3-4,13-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s1;s2;s25;s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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            <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-14377.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=000268389.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268389</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">15 25 16 26 5 7 8 6 9 10 11 12 9 29 30 10 31 32 33 34 35 36 13 37 14 38 15 17 16 18 19 20 21 39 22 40 23 41 24 42 23 43 24 44 45 46 27 47 48 28 49 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.376 1.4645 1.376 1.4645 1.3678 1.5056 1.5067 1.3678 1.5067 1.5056 1.3066 1.3066 1.5379 1.1118 1.1124 1.5379 1.1125 1.1136 1.1136 1.1125 1.1124 1.1118 1.4704 1.1019 1.4704 1.1019 1.4238 1.3989 1.4238 1.3989 1.3983 1.3983 1.4014 1.0935 1.4014 1.0935 1.4005 1.0837 1.4005 1.0837 1.3941 1.0871 1.3941 1.0871 1.0897 1.0897 1.516 1.1035 1.1034 1.516 1.1034 1.1035 1.0991 1.096 1.0988 1.096 1.0988 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">15 16 5 5 7 6 6 9 3 4 3 3 3 9 9 29 3 3 3 10 10 31 4 4 4 7 7 33 4 4 4 8 8 35 5 5 13 6 6 14 11 11 15 12 12 16 1 1 13 2 2 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 27 27 47 2 2 2 28 28 49 25 25 25 51 51 52 26 26 26 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">25 26 7 8 8 9 10 10 11 12 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 13 37 37 14 38 38 15 17 17 16 18 18 13 19 19 14 20 20 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 27 47 48 47 48 48 28 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">118.2937 118.294 119.9253 109.6802 110.8047 109.6821 119.9271 110.8045 122.6483 122.6503 108.8641 109.2073 111.9146 109.0425 110.334 107.4277 108.8371 111.8851 108.631 110.3301 109.8172 107.3052 108.8346 108.6325 111.8845 109.8187 110.3307 107.305 108.866 111.9148 109.2064 110.3338 109.0413 107.4276 119.2317 126.3421 114.4261 119.2321 126.3414 114.4263 119.2051 123.0056 117.7888 119.2051 123.0058 117.7886 113.5326 124.7587 121.7086 113.5323 124.7589 121.7087 120.9648 119.1295 119.9057 120.9648 119.1297 119.9054 118.7679 121.6299 119.6022 118.7678 121.6304 119.6018 120.118 119.6322 120.2498 120.1181 119.6318 120.2501 120.6519 119.2947 120.0534 120.6519 119.2943 120.0538 103.0864 108.3268 108.4141 112.8417 112.8669 110.8406 103.0866 108.4155 108.3257 112.8658 112.8425 110.8406 111.247 111.3452 111.3177 108.0344 106.6426 108.0533 111.345 111.3171 111.2475 108.0532 108.0347 106.6428</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">25 25 15 15 15 26 26 16 16 16 7 8 5 5 5 8 8 8 5 5 5 7 7 7 9 10 6 6 6 10 10 10 6 6 6 9 9 9 3 3 4 4 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 5 5 37 37 6 6 38 38 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 1 1 13 13 2 2 14 14 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 47 47 47 48 48 48 2 2 2 49 49 49 50 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">15 15 25 25 25 16 16 26 26 26 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">13 19 27 47 48 14 20 28 49 50 11 11 9 29 30 9 29 30 10 31 32 10 31 32 12 12 7 33 34 7 33 34 8 35 36 8 35 36 13 37 14 38 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 15 17 15 17 16 18 16 18 1 19 1 19 21 39 21 39 2 20 2 20 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">179.1105 -0.9904 -179.4564 60.7531 -59.5969 -179.1264 0.9726 179.4551 59.5962 -60.754 27.0701 156.9455 -170.2811 -51.3245 67.4922 60.3443 179.3009 -61.8824 165.0357 -72.7804 45.4956 -60.3227 61.8612 -179.8628 -156.932 -27.0531 -165.0269 -45.4856 72.7907 60.3274 179.8687 -61.855 170.2802 -67.4918 51.3244 -60.3408 61.8873 -179.2965 171.8707 -8.2615 -171.8713 8.2592 -59.1307 -177.9308 63.9879 -178.1902 63.0096 -55.0717 64.0473 -54.7529 -172.8342 59.1225 -64.057 178.1814 -63.9982 172.8224 55.0608 177.9215 54.742 -63.0196 169.3519 -10.9034 -10.5312 169.2135 -169.3719 10.8842 10.5127 -169.2313 -0.2485 179.8489 179.9934 0.0909 -179.8345 0.1389 -0.0863 179.8871 0.2506 -179.845 -179.9921 -0.0877 179.8332 -0.1398 0.0858 -179.8872 -179.9272 0.0239 -0.036 179.9151 179.926 -0.0272 0.0326 -179.9205 0.0285 179.9951 -179.9447 0.0219 -0.0306 -179.9977 179.9423 -0.0248 -0.0252 179.9991 -179.9774 0.047 0.0259 -179.9986 179.98 -0.0444 0.0294 -179.9951 -179.937 0.0385 -0.0274 179.9973 179.9395 -0.0358 -58.6769 -179.246 60.1124 57.9516 -62.6175 176.741 -175.4207 64.0101 -56.6314 179.2529 -60.1061 58.6833 -64.0021 56.6389 175.4283 62.6252 -176.7338 -57.9444</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">302</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 25200 NPrTT= 127932 LenC2= 17402 LenP2D= 52114.</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= 336 RedAO= T EigKep= 6.49D-04 NBF= 336</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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 7 out of a maximum of 302</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="162">0.00427 0.00457 0.00554 0.00567 0.00602 0.00637 0.00839 0.00839 0.01094 0.01158 0.01324 0.01650 0.01701 0.01710 0.01721 0.01815 0.01907 0.01908 0.01972 0.01981 0.01983 0.02009 0.02081 0.02086 0.02091 0.02091 0.02097 0.02097 0.02113 0.02115 0.02119 0.02119 0.02129 0.02136 0.02142 0.02462 0.02927 0.03805 0.04073 0.04330 0.04628 0.05350 0.05449 0.05449 0.05567 0.05684 0.05710 0.05774 0.05775 0.05790 0.05851 0.05955 0.06141 0.07852 0.08778 0.08787 0.08847 0.09078 0.09117 0.09983 0.11001 0.11060 0.12602 0.13483 0.13486 0.15158 0.15868 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16037 0.16113 0.16306 0.16681 0.19583 0.21278 0.21960 0.21964 0.22000 0.22000 0.22007 0.22457 0.22466 0.22488 0.22608 0.24476 0.24628 0.24884 0.25000 0.25000 0.25000 0.25000 0.25519 0.27071 0.27558 0.28441 0.29274 0.30078 0.30286 0.30580 0.30754 0.31058 0.32005 0.32218 0.32297 0.32339 0.32341 0.32343 0.32354 0.32412 0.32685 0.33300 0.33304 0.33307 0.33314 0.33471 0.33743 0.33780 0.33795 0.33810 0.34099 0.34133 0.34333 0.34410 0.34427 0.34846 0.34899 0.35149 0.35168 0.35534 0.35549 0.35695 0.36138 0.36408 0.37062 0.40054 0.41639 0.41702 0.41779 0.44234 0.44283 0.45653 0.45679 0.45749 0.45986 0.46248 0.48368 0.49838 0.50196 0.51402 0.55457 0.65389 0.68341</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="292">2.66306 2.78605 2.66306 2.78605 2.61638 2.80025 2.78923 2.61638 2.78923 2.80025 2.50261 2.50261 2.90654 2.08615 2.10499 2.90654 2.10395 2.08242 2.08242 2.10395 2.10499 2.08615 2.77518 2.07726 2.77518 2.07726 2.70663 2.68589 2.70663 2.68589 2.67416 2.67416 2.66284 2.06832 2.66284 2.06832 2.67094 2.06681 2.67094 2.06681 2.67275 2.06978 2.67275 2.06978 2.07065 2.07065 2.88516 2.09675 2.09689 2.88516 2.09689 2.09675 2.08534 2.08857 2.08539 2.08857 2.08539 2.08534 2.06213 2.06213 2.14730 1.96148 1.99892 1.96148 2.14730 1.99892 2.11816 2.11816 1.91539 1.91064 1.92958 1.88622 1.93227 1.88895 1.94529 1.92505 1.87405 1.90046 1.93039 1.88781 1.94529 1.87405 1.92505 1.93039 1.90046 1.88781 1.91539 1.92958 1.91064 1.93227 1.88622 1.88895 2.08974 2.16900 2.02444 2.08974 2.16900 2.02444 2.08948 2.13578 2.05792 2.08948 2.13578 2.05792 2.01764 2.15572 2.10982 2.01764 2.15572 2.10982 2.11999 2.04940 2.11380 2.11999 2.04940 2.11380 2.09097 2.10811 2.08411 2.09097 2.10811 2.08411 2.08994 2.09603 2.09721 2.08994 2.09603 2.09721 2.09774 2.08498 2.10047 2.09774 2.08498 2.10047 1.86520 1.91006 1.91111 1.94155 1.94083 1.89479 1.86520 1.91111 1.91006 1.94082 1.94155 1.89479 1.93180 1.92131 1.93174 1.89292 1.89249 1.89255 1.92131 1.93173 1.93180 1.89255 1.89292 1.89249 -3.13884 0.00198 3.13986 1.03562 -1.03937 3.13883 -0.00199 -3.13985 1.03937 -1.03561 0.24404 2.74772 -2.85320 -0.78576 1.29363 0.93851 3.00596 -1.19785 2.76842 -1.40153 0.65176 -0.95411 1.15913 -3.07077 -2.74771 -0.24404 -2.76842 -0.65176 1.40154 0.95411 3.07077 -1.15912 2.85320 -1.29363 0.78575 -0.93851 1.19785 -3.00596 3.07681 -0.05951 -3.07682 0.05951 -0.90840 -2.99192 1.21912 -2.99089 1.20878 -0.86336 1.22636 -0.85716 -2.92930 0.90840 -1.22636 2.99089 -1.21912 2.92930 0.86336 2.99192 0.85716 -1.20878 3.10835 -0.03204 -0.03809 3.10470 -3.10835 0.03204 0.03809 -3.10470 0.00214 -3.13870 -3.14060 0.00175 3.13770 -0.00515 -0.00271 3.13762 -0.00215 3.13870 3.14060 -0.00175 -3.13770 0.00515 0.00271 -3.13762 -3.14071 -0.00017 0.00007 3.14061 3.14071 0.00017 -0.00007 -3.14061 0.00183 -3.14149 -3.13845 0.00141 -0.00183 3.14149 3.13845 -0.00141 -0.00101 3.14159 -3.14157 0.00103 0.00101 -3.14159 3.14157 -0.00103 0.00008 3.14066 -3.13978 0.00079 -0.00008 -3.14065 3.13978 -0.00079 -1.04806 -3.14054 1.05066 1.03594 -1.05654 3.13467 -3.13293 1.05777 -1.03420 3.14054 -1.05066 1.04807 -1.05777 1.03420 3.13293 1.05654 -3.13467 -1.03594</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000176 0.000035 0.009345 0.002420</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">-1.625914e-06</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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">15 25 16 26 5 7 8 6 9 10 11 12 9 29 30 10 31 32 33 34 35 36 13 37 14 38 15 17 16 18 19 20 21 39 22 40 23 41 24 42 23 43 24 44 45 46 27 47 48 28 49 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4092 1.4742 1.4092 1.4742 1.3848 1.4817 1.476 1.3848 1.476 1.4817 1.3244 1.3244 1.5382 1.1041 1.1139 1.5382 1.1133 1.102 1.102 1.1133 1.1139 1.1041 1.4686 1.0992 1.4686 1.0992 1.4322 1.4214 1.4322 1.4214 1.4151 1.4151 1.4091 1.0945 1.4091 1.0945 1.4134 1.0937 1.4134 1.0937 1.4144 1.0953 1.4144 1.0953 1.0958 1.0958 1.5267 1.1096 1.1096 1.5267 1.1096 1.1096 1.1035 1.1052 1.1036 1.1052 1.1036 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">15 16 5 5 7 6 6 9 3 4 3 3 3 9 9 29 3 3 3 10 10 31 4 4 4 7 7 33 4 4 4 8 8 35 5 5 13 6 6 14 11 11 15 12 12 16 1 1 13 2 2 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 27 27 47 2 2 2 28 28 49 25 25 25 51 51 52 26 26 26 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">25 26 7 8 8 9 10 10 11 12 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 13 37 37 14 38 38 15 17 17 16 18 18 13 19 19 14 20 20 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 27 47 48 47 48 48 28 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">118.1583 118.1583 123.0084 112.3581 114.5529 112.3581 123.0084 114.5528 121.3569 121.357 109.7495 109.4707 110.5817 108.055 110.7172 108.2084 111.4621 110.2992 107.3781 108.8795 110.6116 108.1532 111.4621 107.3782 110.2991 110.6116 108.8795 108.1532 109.7495 110.5817 109.4707 110.7172 108.055 108.2084 119.7329 124.276 115.991 119.7329 124.276 115.991 119.7209 122.3742 117.9049 119.7209 122.3742 117.9049 115.5923 123.5149 120.8927 115.5923 123.5149 120.8927 121.4662 117.4203 121.1134 121.4662 117.4203 121.1135 119.7978 120.7892 119.4129 119.7978 120.7892 119.4129 119.7454 120.1023 120.1523 119.7454 120.1023 120.1523 120.1929 119.4676 120.3394 120.1929 119.4676 120.3394 106.8611 109.4435 109.5027 111.2347 111.1975 108.5729 106.8611 109.5027 109.4435 111.1974 111.2347 108.5729 110.6817 110.091 110.6833 108.4529 108.4276 108.4338 110.091 110.6832 110.6818 108.4338 108.4529 108.4276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">25 25 15 15 15 26 26 16 16 16 7 8 5 5 5 8 8 8 5 5 5 7 7 7 9 10 6 6 6 10 10 10 6 6 6 9 9 9 3 3 4 4 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 5 5 37 37 6 6 38 38 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 1 1 13 13 2 2 14 14 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 47 47 47 48 48 48 2 2 2 49 49 49 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">15 15 25 25 25 16 16 26 26 26 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">13 19 27 47 48 14 20 28 49 50 11 11 9 29 30 9 29 30 10 31 32 10 31 32 12 12 7 33 34 7 33 34 8 35 36 8 35 36 13 37 14 38 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 15 17 15 17 16 18 16 18 1 19 1 19 21 39 21 39 2 20 2 20 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-179.8808 0.0766 179.9269 59.3737 -59.5314 179.8801 -0.0774 -179.9267 59.5316 -59.3735 13.958 157.3743 -163.5574 -45.1196 74.0098 53.7424 172.1802 -68.6904 158.6965 -80.2302 37.4051 -54.6349 66.4384 -175.9264 -157.3743 -13.9578 -158.6964 -37.4049 80.2303 54.6349 175.9264 -66.4384 163.5572 -74.01 45.1194 -53.7424 68.6904 -172.1803 176.4881 -3.445 -176.488 3.4451 -52.0083 -171.3978 69.8899 -171.3183 69.2922 -49.4201 70.344 -49.0455 -167.7578 52.0083 -70.344 171.3183 -69.8899 167.7578 49.4201 171.3978 49.0455 -69.2922 177.9954 -1.9414 -2.0661 177.9971 -177.9953 1.9415 2.0663 -177.997 0.114 -179.8446 -179.9464 0.095 179.7861 -0.2975 -0.1518 179.7646 -0.1141 179.8446 179.9463 -0.095 -179.7861 0.2975 0.1518 -179.7646 -179.9459 -0.0101 0.0093 179.9451 179.946 0.0101 -0.0094 -179.9452 0.1032 -179.9946 -179.8102 0.092 -0.1032 179.9946 179.8101 -0.092 -0.0613 179.9964 -179.998 0.0597 0.0613 -179.9964 179.9981 -0.0596 0.0062 179.948 -179.8959 0.0459 -0.0062 -179.948 179.8959 -0.0458 -60.0261 -179.9157 60.2176 59.3759 -60.5136 179.6197 -179.479 60.6315 -59.2353 179.9159 -60.2173 60.0264 -60.6313 59.2354 179.4792 60.5138 -179.6195</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="-5.820503"
                                 y3="1.588775"
                                 z3="-0.048055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.807873"
                                 y3="-1.604454"
                                 z3="-0.340456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.371438"
                                 y3="-0.379692"
                                 z3="-0.45774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.358731"
                                 y3="0.363967"
                                 z3="0.068902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.657303"
                                 y3="-0.821706"
                                 z3="-0.309196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.644584"
                                 y3="0.806002"
                                 z3="-0.079532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.018144"
                                 y3="1.038372"
                                 z3="-0.095812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.422408"
                                 y3="-1.350935"
                                 z3="0.195109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.409694"
                                 y3="1.335167"
                                 z3="-0.584009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.005466"
                                 y3="-1.054118"
                                 z3="-0.292975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.688803"
                                 y3="-0.021795"
                                 z3="-0.367384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.67611"
                                 y3="0.006106"
                                 z3="-0.021525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.042613"
                                 y3="-0.595458"
                                 z3="-0.378281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.029905"
                                 y3="0.579794"
                                 z3="-0.010509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.163642"
                                 y3="0.266273"
                                 z3="-0.211314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.150977"
                                 y3="-0.281937"
                                 z3="-0.177242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.290051"
                                 y3="-1.961317"
                                 z3="-0.551568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.277301"
                                 y3="1.94567"
                                 z3="0.162686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.473635"
                                 y3="-0.222655"
                                 z3="-0.216314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.460961"
                                 y3="0.2070"
                                 z3="-0.172039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.598984"
                                 y3="-2.461784"
                                 z3="-0.558252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.58623"
                                 y3="2.446156"
                                 z3="0.169515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.679507"
                                 y3="-1.596791"
                                 z3="-0.391421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.666788"
                                 y3="1.581161"
                                 z3="0.002968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.895602"
                                 y3="2.570109"
                                 z3="0.112785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.882987"
                                 y3="-2.585749"
                                 z3="-0.501414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.146326"
                                 y3="3.881026"
                                 z3="0.248264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.133746"
                                 y3="-3.896701"
                                 z3="-0.636767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.725565"
                                 y3="1.731776"
                                 z3="-0.600582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.097909"
                                 y3="1.219664"
                                 z3="0.998859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.470809"
                                 y3="-1.295378"
                                 z3="1.305141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.714247"
                                 y3="-2.384951"
                                 z3="-0.097858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.701552"
                                 y3="2.369211"
                                 z3="-0.291184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.458047"
                                 y3="1.279477"
                                 z3="-1.694036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.085338"
                                 y3="-1.235482"
                                 z3="-1.387626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.712851"
                                 y3="-1.747484"
                                 z3="0.21191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.660004"
                                 y3="1.078963"
                                 z3="-0.409001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.647329"
                                 y3="-1.09466"
                                 z3="0.019877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.445118"
                                 y3="-2.642798"
                                 z3="-0.683634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.432344"
                                 y3="2.627156"
                                 z3="0.29457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.325933"
                                 y3="0.434241"
                                 z3="-0.087759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.313295"
                                 y3="-0.449899"
                                 z3="-0.300329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.766372"
                                 y3="-3.527222"
                                 z3="-0.694701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.753576"
                                 y3="3.511617"
                                 z3="0.305847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.696903"
                                 y3="-1.987103"
                                 z3="-0.396712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.684182"
                                 y3="1.971477"
                                 z3="0.008406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.470467"
                                 y3="2.309758"
                                 z3="1.018007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.537615"
                                 y3="2.533872"
                                 z3="-0.783889">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.525125"
                                 y3="-2.549495"
                                 z3="0.395172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.457716"
                                 y3="-2.325375"
                                 z3="-1.406714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.455381"
                                 y3="3.858419"
                                 z3="1.102745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.83523"
                                 y3="4.721338"
                                 z3="0.391119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.537807"
                                 y3="4.08731"
                                 z3="-0.643146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.822674"
                                 y3="-4.737002"
                                 z3="-0.779571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.525267"
                                 y3="-4.102927"
                                 z3="0.254686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.442771"
                                 y3="-3.874189"
                                 z3="-1.491223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                        </bondArray>
                        <formula concise="C22H28N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.26099999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N4O2/c1-3-27-21-11-7-5-9-19(21)17-23-25-13-15-26(16-14-25)24-18-20-10-6-8-12-22(20)28-4-2/h5-12,17-18H,3-4,13-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s1;s2;s25;s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4092491 0.0474364 0.0426875</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                                 id="a15"
                                 x3="-6.200099"
                                 y3="0.300138"
                                 z3="-0.204157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.187425"
                                 y3="-0.315823"
                                 z3="-0.184522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.332407"
                                 y3="-1.969036"
                                 z3="-0.47831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.319729"
                                 y3="1.953349"
                                 z3="0.089639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.522857"
                                 y3="-0.20037"
                                 z3="-0.253221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.510182"
                                 y3="0.184686"
                                 z3="-0.135452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.647234"
                                 y3="-2.47358"
                                 z3="-0.526722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.634556"
                                 y3="2.457894"
                                 z3="0.138057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.743596"
                                 y3="-1.587191"
                                 z3="-0.413861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.73092"
                                 y3="1.571506"
                                 z3="0.025194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.005137"
                                 y3="2.622358"
                                 z3="0.077355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.992464"
                                 y3="-2.63804"
                                 z3="-0.466057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.384177"
                                 y3="4.007869"
                                 z3="0.237477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.371506"
                                 y3="-4.02355"
                                 z3="-0.626187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.739114"
                                 y3="1.717448"
                                 z3="-0.496341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.10424"
                                 y3="1.194205"
                                 z3="1.100959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.379995"
                                 y3="-1.416518"
                                 z3="1.228377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.72818"
                                 y3="-2.352402"
                                 z3="-0.262028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.715504"
                                 y3="2.336713"
                                 z3="-0.12666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.36732"
                                 y3="1.400827"
                                 z3="-1.617064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.091564"
                                 y3="-1.209894"
                                 z3="-1.489646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.726438"
                                 y3="-1.733137"
                                 z3="0.107654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.637419"
                                 y3="1.058828"
                                 z3="-0.163716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.624745"
                                 y3="-1.074516"
                                 z3="-0.22497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.467761"
                                 y3="-2.634262"
                                 z3="-0.566479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.455083"
                                 y3="2.618574"
                                 z3="0.177809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.379961"
                                 y3="0.473504"
                                 z3="-0.167191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.367287"
                                 y3="-0.489188"
                                 z3="-0.221482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.819068"
                                 y3="-3.547919"
                                 z3="-0.652892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.806389"
                                 y3="3.532232"
                                 z3="0.264232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.770051"
                                 y3="-1.968881"
                                 z3="-0.45109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.757374"
                                 y3="1.953197"
                                 z3="0.062428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.625273"
                                 y3="2.355696"
                                 z3="0.957944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.640165"
                                 y3="2.569838"
                                 z3="-0.831081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.6275"
                                 y3="-2.585527"
                                 z3="0.442374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.612593"
                                 y3="-2.371368"
                                 z3="-1.346649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.74738"
                                 y3="4.047876"
                                 z3="1.13785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.177937"
                                 y3="4.770551"
                                 z3="0.336221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.764281"
                                 y3="4.260925"
                                 z3="-0.639747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.165266"
                                 y3="-4.78623"
                                 z3="-0.72494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.751614"
                                 y3="-4.276613"
                                 z3="0.251039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.734703"
                                 y3="-4.063552"
                                 z3="-1.526557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H28N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.26099999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N4O2/c1-3-27-21-11-7-5-9-19(21)17-23-25-13-15-26(16-14-25)24-18-20-10-6-8-12-22(20)28-4-2/h5-12,17-18H,3-4,13-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s1;s2;s25;s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3973547 0.0462795 0.0415909</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= 299 299 299 299 300 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 25200 NPrTT= 127932 LenC2= 17218 LenP2D= 51500.</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= 336 RedAO= T EigKep= 6.85D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 298 298 300 300 300 MxSgAt= 56 MxSgA2= 56.</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">-1222.43466718486</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.53947328487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104806100013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.74746741909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207994134213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.07901574887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.668451670215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.79590406745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.716888318578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.86932623549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073422168045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87088312717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001556891677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87092581934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042692168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87096448767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038668336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87099170388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027216207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87099319073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001486851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87099294772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000243009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87099685607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003908348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87099731654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87099732906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87099732970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.87099732973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1222.87099733</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.217656049716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.554007102629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.760613121364e+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=      361382 IEndB=      361382 NGot=   402653184 MDV=   402421675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402421675 LenY=   402308338</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">-1.27379944e-04 -2.13646345e-06 -1.38312060e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002406452 0.012117805 0.001682016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002405630 -0.012118590 -0.001679858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019837518 0.002918716 0.023004859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019840542 -0.002922944 -0.023004616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007757376 -0.014724946 -0.006886249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007761874 0.014728488 0.006879021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001705264 0.003277539 -0.012698155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001300721 -0.003084480 -0.012493249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001300352 0.003082124 0.012497420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001707824 -0.003277195 0.012695170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013847603 0.007326084 0.001063995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013841853 -0.007328511 -0.001062041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006184360 0.005079974 0.002089339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006181066 -0.005081762 -0.002088860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008048104 -0.006692955 -0.001921651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008054223 0.006693466 0.001920041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004453381 -0.013203421 -0.001562472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004450614 0.013205883 0.001561841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003370912 0.002040494 -0.000047226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003372937 -0.002035227 0.000047660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004105714 -0.009727141 -0.001212294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004111318 0.009729600 0.001210515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012906837 -0.002272690 0.000436243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012909835 0.002266853 -0.000434943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010077958 -0.000415724 -0.000222079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010077358 0.000414019 0.000226648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001197647 0.008639863 0.001310244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001198501 -0.008638870 -0.001309240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003736777 -0.003565798 0.000612134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000345364 -0.003490321 0.000340855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000977792 0.003224110 -0.001246172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001115729 0.007860792 -0.000247180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117641 -0.007858645 0.000251820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000976320 -0.003223374 0.001246148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346373 0.003491047 -0.000342044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003737745 0.003566487 -0.000614779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003770706 -0.001463405 -0.000442239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003770501 0.001463295 0.000444102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002015901 0.001500501 0.000057392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002016250 -0.001500856 -0.000057837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004871096 0.004605214 0.000877904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004871412 -0.004605962 -0.000879317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001283276 -0.005412802 -0.000798700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001283277 0.005411867 0.000799332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004055147 -0.001474846 -0.000057128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004054784 0.001475264 0.000057540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004580844 0.002169630 0.001405656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004741079 0.002424247 -0.000551250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004739210 -0.002423662 0.000550560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004582717 -0.002169335 -0.001406372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116685 -0.001961934 0.003652849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004219247 0.004688755 0.000746712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097924 -0.000839762 -0.004185874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004219190 -0.004688702 -0.000747164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099002 0.000840272 0.004184928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118294 0.001961474 -0.003653957</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023004859</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006195910</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">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">-1222.88617217431</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88625014796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077973647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88624647334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003674623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88625233559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005862255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88622987140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022464190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623304780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003176396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623158724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001460560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623344285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001855615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623353812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623353943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623353970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623353970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1222.88623354</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.216821176846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.505395869076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.736748050924e+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=      361382 IEndB=      361382 NGot=   402653184 MDV=   402421675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402421675 LenY=   402308338</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">
                  <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="336">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="336">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="336">-18.786301 -18.786301 -14.041159 -14.041153 -14.019697 -14.019696 -9.956883 -9.956882 -9.956347 -9.956347 -9.936218 -9.936217 -9.933556 -9.933554 -9.914493 -9.914493 -9.906250 -9.906250 -9.899297 -9.899297 -9.898822 -9.898821 -9.895303 -9.895303 -9.891802 -9.891801 -9.891311 -9.891311 -0.961367 -0.961364 -0.927720 -0.914284 -0.797886 -0.773998 -0.764207 -0.745369 -0.712954 -0.705329 -0.704475 -0.685029 -0.670977 -0.654554 -0.653228 -0.633063 -0.599053 -0.582073 -0.578941 -0.577920 -0.554893 -0.531043 -0.524577 -0.521577 -0.512469 -0.486710 -0.477155 -0.472295 -0.466050 -0.453482 -0.440773 -0.431878 -0.429380 -0.429292 -0.428676 -0.421359 -0.414115 -0.401421 -0.396480 -0.395394 -0.384076 -0.383979 -0.371255 -0.370048 -0.355259 -0.351529 -0.350620 -0.350025 -0.348270 -0.348177 -0.347721 -0.337689 -0.328294 -0.326032 -0.325768 -0.321156 -0.317638 -0.316584 -0.306406 -0.301242 -0.301084 -0.294935 -0.275314 -0.274821 -0.268485 -0.268473 -0.231499 -0.227637 -0.213567 -0.209659 -0.195473 -0.194603 -0.163273 -0.159817 -0.059688 -0.059027 -0.017078 -0.017045 0.016289 0.016932 0.054557 0.055197 0.070891 0.082789 0.084854 0.085828 0.092174 0.094553 0.095322 0.100127 0.111546 0.113168 0.119520 0.124092 0.126124 0.126599 0.133694 0.140244 0.141453 0.146524 0.148980 0.150990 0.151354 0.153697 0.155311 0.161421 0.161429 0.165822 0.166856 0.169810 0.176425 0.177705 0.181828 0.183297 0.183340 0.186962 0.187597 0.197619 0.197689 0.198281 0.202342 0.207717 0.219050 0.220629 0.229625 0.230660 0.233984 0.246423 0.248048 0.261056 0.262129 0.264400 0.265844 0.267403 0.267573 0.273173 0.276567 0.283847 0.290873 0.292248 0.295038 0.296741 0.298890 0.304346 0.305085 0.311999 0.319382 0.320317 0.324242 0.326359 0.328722 0.329245 0.338022 0.355642 0.359846 0.360578 0.365665 0.367293 0.370449 0.372922 0.376104 0.381322 0.383241 0.386467 0.395950 0.399270 0.401810 0.407278 0.408381 0.413328 0.414906 0.422005 0.427452 0.427628 0.432637 0.440478 0.442790 0.446368 0.448380 0.457152 0.462570 0.463178 0.470723 0.472839 0.495857 0.500994 0.507624 0.518290 0.521831 0.524531 0.531617 0.538191 0.551090 0.554179 0.580103 0.587691 0.601112 0.619682 0.623321 0.628470 0.642221 0.646231 0.655537 0.657986 0.663394 0.672520 0.675727 0.691775 0.699944 0.711322 0.723635 0.736001 0.767822 0.774818 0.824885 0.830660 0.831380 0.837106 0.838829 0.842794 0.845371 0.867858 0.868885 0.893784 0.897949 0.913253 0.926440 0.927143 0.939923 0.945225 0.948988 0.956215 0.970841 0.978967 1.000190 1.009316 1.010092 1.018964 1.022605 1.032684 1.033474 1.062852 1.063417 1.067601 1.067690 1.077000 1.078208 1.078423 1.084645 1.086209 1.104040 1.106379 1.124130 1.133650 1.149001 1.162952 1.171199 1.173848 1.183290 1.200182 1.213608 1.215763 1.262472 1.278272 1.278485 1.280781 1.282736 1.306384 1.318015 1.350985 1.358190 1.406027 1.450202 1.481661 1.482056 1.509391 1.593039 1.646302 1.802830 1.802935 22.296959 22.302886 22.493572 22.499499 22.501111 22.539308 22.541197 22.550151 22.590658 22.590683 22.602719 22.625374 22.625388 22.638742 22.652208 22.667665 22.682988 22.685135 22.720975 22.722069 22.793478 22.793489 31.445412 31.449484 31.563153 31.594191 41.570024 41.570102</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="336">29.116202 29.116203 22.047695 22.048399 22.046667 22.046775 15.955794 15.955830 15.959648 15.959648 15.957165 15.957250 15.957023 15.957256 15.953832 15.953824 15.953554 15.953597 15.955913 15.955937 15.954767 15.954789 15.956389 15.956389 15.955473 15.955514 15.954917 15.954950 2.519006 2.519201 1.911356 2.013581 1.762632 1.634743 1.571808 1.849080 1.486525 1.535727 1.541477 1.611183 1.694244 1.695343 1.707864 1.695936 1.566407 1.613854 1.476137 1.567666 1.611782 1.551857 1.477246 1.557967 1.499495 1.304307 1.299681 1.402951 1.456012 1.445031 1.440471 1.214132 1.044591 1.028730 1.129410 1.237248 1.382660 1.369699 1.258920 1.473311 1.301809 1.299205 1.281633 1.285883 1.307912 1.162458 1.272878 1.240223 1.299627 1.325151 1.323332 1.437228 1.445121 1.163272 1.171484 1.103818 1.479767 1.468779 1.294531 1.499542 1.489828 1.369837 1.991690 1.992843 1.475763 1.471887 1.286925 1.279576 1.880004 1.915539 1.556992 1.574466 1.679667 1.671251 1.633970 1.643834 1.584997 1.586201 1.576361 1.590958 2.046399 2.068360 2.121666 1.315870 1.166295 1.140919 1.419224 1.144533 1.153172 1.231888 1.500361 1.322618 1.474335 1.628845 1.708945 1.495651 1.457792 1.306265 1.272052 1.300652 1.105442 1.220634 1.563895 1.342842 1.252251 1.174942 1.175258 1.271469 1.400871 1.167416 1.556371 1.614658 1.672329 1.147304 1.145111 1.239283 1.394601 1.705763 1.672031 1.848449 1.620919 1.061638 1.541456 1.733974 1.128254 1.664562 1.216140 1.449968 1.397519 1.203951 1.338893 1.137414 1.349687 1.447812 1.424909 1.643676 1.581271 1.480003 1.552833 1.600694 1.467327 1.421138 1.421193 1.348366 1.331030 1.796166 1.936632 1.872062 1.288156 2.059556 1.538026 1.590765 1.345905 2.140878 1.810260 1.682753 1.524504 1.814410 1.500453 1.536357 1.624813 1.784459 1.876043 2.088172 2.144312 2.134066 1.620812 1.861424 2.485797 1.829741 1.998955 2.103986 1.542564 2.308467 2.188265 1.994192 2.300273 2.169805 2.218413 1.928745 1.880247 2.196246 2.294009 2.195132 2.124773 2.129552 2.017128 1.971629 2.447049 2.117869 1.751925 1.981670 1.714350 1.899138 2.475889 2.527044 2.228976 2.397096 3.158198 2.823028 1.930487 2.092526 2.045042 2.162006 2.133676 2.119202 2.185430 2.528896 2.433980 2.566754 2.570985 2.495715 2.302128 2.468426 2.681334 2.606959 2.722235 2.723493 2.518543 2.765309 2.530524 2.875897 2.994603 2.680425 2.850356 2.913240 3.030153 3.056551 2.815766 2.927348 2.895832 2.941056 2.951626 3.097999 2.907366 2.910086 2.817136 2.759252 2.870598 2.731294 2.780744 2.644840 2.641031 2.466971 2.469962 2.737619 2.631771 2.653742 2.629291 2.647446 2.604891 2.602444 2.756710 2.804127 2.742660 2.770871 2.658187 2.630309 2.755255 2.895992 2.979907 2.845929 2.907327 2.691035 2.687922 2.800474 2.794160 2.847601 2.813175 3.487630 3.464077 3.456709 3.218042 2.977525 2.941718 2.983691 3.920616 4.051779 5.415831 5.416102 57.410927 57.410621 57.408507 57.404300 57.405528 57.409964 57.409472 57.411390 57.404463 57.404539 57.377652 57.382618 57.382664 57.400366 57.405608 57.394166 57.395934 57.396209 57.394403 57.394772 57.381318 57.381346 80.094618 80.093551 80.045903 80.045244 105.841880 105.841883</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.216821176846D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5172.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 13:35:43 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="336">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                            size="336">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.21948457e-07 1.55659075e-06 -9.23372158e-06</array>
                  </module>
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1222.8862335</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.657E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.343E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.8845037,2.7575457,-17.6420494,-22.5587785,-3.2833672,1.3664571</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H28N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000002 0.0000016 -0.0000092</array>
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               </module>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        id="a2"
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                        x3="-1.3772784"
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                        x3="-1.03183749"
                        y3="1.03122603"
                        z3="0.00144588"/>
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                        id="a8"
                        x3="-0.39654296"
                        y3="-1.37185364"
                        z3="0.11606514"/>
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                        id="a9"
                        x3="0.38386741"
                        y3="1.35616384"
                        z3="-0.50475203"/>
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                        id="a10"
                        x3="1.01916182"
                        y3="-1.04691555"
                        z3="-0.39013293"/>
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                        id="a11"
                        x3="-3.71428002"
                        y3="-0.03368681"
                        z3="-0.25773828"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.7016049"
                        y3="0.01799913"
                        z3="-0.13094514"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.07606007"
                        y3="-0.58045883"
                        z3="-0.31542294"/>
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                        id="a14"
                        x3="5.06338442"
                        y3="0.56477217"
                        z3="-0.07325451"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.20009927"
                        y3="0.30013795"
                        z3="-0.20415668"/>
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                        id="a16"
                        x3="6.18742472"
                        y3="-0.31582297"
                        z3="-0.18452234"/>
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                        id="a17"
                        x3="-5.33240666"
                        y3="-1.96903644"
                        z3="-0.47830991"/>
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                        x3="5.31972926"
                        y3="1.9533493"
                        z3="0.08963926"/>
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                        id="a19"
                        x3="-7.52285665"
                        y3="-0.20037017"
                        z3="-0.25322125"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.51018155"
                        y3="0.18468597"
                        z3="-0.13545209"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.64723409"
                        y3="-2.47358021"
                        z3="-0.5267224"/>
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                        id="a22"
                        x3="6.63455619"
                        y3="2.45789405"
                        z3="0.13805705"/>
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                        id="a23"
                        x3="-7.74359633"
                        y3="-1.58719057"
                        z3="-0.41386103"/>
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                        id="a24"
                        x3="7.7309195"
                        y3="1.57150593"
                        z3="0.02519438"/>
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                        id="a25"
                        x3="-7.00513667"
                        y3="2.62235799"
                        z3="0.07735477"/>
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                        id="a26"
                        x3="6.99246394"
                        y3="-2.63803955"
                        z3="-0.46605724"/>
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                        id="a27"
                        x3="-6.38417729"
                        y3="4.00786857"
                        z3="0.23747696"/>
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                        id="a28"
                        x3="6.37150557"
                        y3="-4.02354978"
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                        x3="-1.73911357"
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                        z3="-0.49634115"/>
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                        x3="-1.10424015"
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                        x3="-0.3799948"
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                        x3="-0.72817986"
                        y3="-2.35240225"
                        z3="-0.26202765"/>
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                        z3="-0.12665998"/>
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                        x3="0.36731956"
                        y3="1.40082705"
                        z3="-1.61706378"/>
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                        x3="1.09156412"
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                        x3="4.45508278"
                        y3="2.61857399"
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                        id="a50"
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                        id="a51"
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                        id="a52"
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                        id="a53"
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                        y3="4.26092484"
                        z3="-0.63974728"/>
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                        id="a54"
                        x3="7.16526584"
                        y3="-4.78623038"
                        z3="-0.7249396"/>
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                        id="a55"
                        x3="5.7516145"
                        y3="-4.27661297"
                        z3="0.25103897"/>
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                        id="a56"
                        x3="5.73470333"
                        y3="-4.06355181"
                        z3="-1.52655683"/>
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               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.26099999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28N4O2/c1-3-27-21-11-7-5-9-19(21)17-23-25-13-15-26(16-14-25)24-18-20-10-6-8-12-22(20)28-4-2/h5-12,17-18H,3-4,13-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s1;s2;s25;s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268389</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H28N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-5.89023"
                        y3="1.6657"
                        z3="-0.04553"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.87756"
                        y3="-1.68139"
                        z3="-0.34316"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.37728"
                        y3="-0.36826"
                        z3="-0.34156"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.3646"
                        y3="0.35257"
                        z3="-0.04713"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.67475"
                        y3="-0.85188"
                        z3="-0.32058"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.66207"
                        y3="0.83619"
                        z3="-0.06811"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.03184"
                        y3="1.03123"
                        z3="0.00145"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39654"
                        y3="-1.37185"
                        z3="0.11607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.38387"
                        y3="1.35616"
                        z3="-0.50475"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.01916"
                        y3="-1.04692"
                        z3="-0.39013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.71428"
                        y3="-0.03369"
                        z3="-0.25774"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.70161"
                        y3="0.0180"
                        z3="-0.13095"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.07606"
                        y3="-0.58046"
                        z3="-0.31542"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.06338"
                        y3="0.56477"
                        z3="-0.07326"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.2001"
                        y3="0.30014"
                        z3="-0.20416"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.18743"
                        y3="-0.31582"
                        z3="-0.18452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.33241"
                        y3="-1.96904"
                        z3="-0.47831"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.31973"
                        y3="1.95335"
                        z3="0.08964"/>
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                        id="a19"
                        x3="-7.52286"
                        y3="-0.20037"
                        z3="-0.25322"/>
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                        id="a20"
                        x3="7.51018"
                        y3="0.18469"
                        z3="-0.13545"/>
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                        id="a21"
                        x3="-6.64723"
                        y3="-2.47358"
                        z3="-0.52672"/>
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                        id="a22"
                        x3="6.63456"
                        y3="2.45789"
                        z3="0.13806"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.7436"
                        y3="-1.58719"
                        z3="-0.41386"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.73092"
                        y3="1.57151"
                        z3="0.02519"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.00514"
                        y3="2.62236"
                        z3="0.07736"/>
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                        id="a26"
                        x3="6.99246"
                        y3="-2.63804"
                        z3="-0.46606"/>
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                        id="a27"
                        x3="-6.38418"
                        y3="4.00787"
                        z3="0.23748"/>
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                        x3="6.37151"
                        y3="-4.02355"
                        z3="-0.62619"/>
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                        x3="-1.73911"
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                        z3="-0.49634"/>
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                        id="a30"
                        x3="-1.10424"
                        y3="1.19421"
                        z3="1.10096"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.3800"
                        y3="-1.41652"
                        z3="1.22838"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.72818"
                        y3="-2.3524"
                        z3="-0.26203"/>
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                        id="a33"
                        x3="0.7155"
                        y3="2.33671"
                        z3="-0.12666"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.36732"
                        y3="1.40083"
                        z3="-1.61706"/>
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                        id="a35"
                        x3="1.09156"
                        y3="-1.20989"
                        z3="-1.48965"/>
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                        id="a36"
                        x3="1.72644"
                        y3="-1.73314"
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                        x3="-3.63742"
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                        z3="-0.16372"/>
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                        id="a39"
                        x3="-4.46776"
                        y3="-2.63426"
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                        id="a40"
                        x3="4.45508"
                        y3="2.61857"
                        z3="0.17781"/>
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                        id="a41"
                        x3="-8.37996"
                        y3="0.4735"
                        z3="-0.16719"/>
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                        id="a42"
                        x3="8.36729"
                        y3="-0.48919"
                        z3="-0.22148"/>
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                        id="a43"
                        x3="-6.81907"
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                        z3="-0.65289"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.80639"
                        y3="3.53223"
                        z3="0.26423"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.77005"
                        y3="-1.96888"
                        z3="-0.45109"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.75737"
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                        z3="0.06243"/>
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                        id="a47"
                        x3="-7.62527"
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                        z3="0.95794"/>
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                        x3="-7.64017"
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                        id="a51"
                        x3="-5.74738"
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                        z3="1.13785"/>
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                        id="a52"
                        x3="-7.17794"
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                        z3="0.33622"/>
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                        id="a53"
                        x3="-5.76428"
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                        z3="-0.63975"/>
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                        id="a54"
                        x3="7.16527"
                        y3="-4.78623"
                        z3="-0.72494"/>
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                        id="a55"
                        x3="5.75161"
                        y3="-4.27661"
                        z3="0.25104"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.7347"
                        y3="-4.06355"
                        z3="-1.52656"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C22H28N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.26099999999974</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/C22H28N4O2/c1-3-27-21-11-7-5-9-19(21)17-23-25-13-15-26(16-14-25)24-18-20-10-6-8-12-22(20)28-4-2/h5-12,17-18H,3-4,13-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s1;s2;s25;s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/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-10766.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=000268389-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268389</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000335 0.000079 0.037048 0.011738</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">-7.186078e-06</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">2328.9403559812</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">784</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">102</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C22H28N4O2</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="O"
                                 id="a1"
                                 x3="5.973024"
                                 y3="1.328936"
                                 z3="-0.005868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.973026"
                                 y3="-1.328934"
                                 z3="0.005869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.347002"
                                 y3="-0.454266"
                                 z3="0.101371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.347003"
                                 y3="0.454262"
                                 z3="-0.101369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.613465"
                                 y3="-1.00896"
                                 z3="0.02303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.613464"
                                 y3="1.008957"
                                 z3="-0.02303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.085554"
                                 y3="0.991331"
                                 z3="-0.092094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.308718"
                                 y3="-1.344873"
                                 z3="-0.452933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.308717"
                                 y3="1.344869"
                                 z3="0.452936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.085554"
                                 y3="-0.991335"
                                 z3="0.092097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.699812"
                                 y3="-0.25161"
                                 z3="0.040073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.699812"
                                 y3="0.251608"
                                 z3="-0.040073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.026666"
                                 y3="-0.881008"
                                 z3="0.033037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.026665"
                                 y3="0.881008"
                                 z3="-0.033043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.20111"
                                 y3="-0.061651"
                                 z3="0.007958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.201111"
                                 y3="0.061653"
                                 z3="-0.007962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.199957"
                                 y3="-2.29172"
                                 z3="0.04899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.199954"
                                 y3="2.29172"
                                 z3="-0.049003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.491765"
                                 y3="-0.641912"
                                 z3="-0.002619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.491765"
                                 y3="0.641915"
                                 z3="0.002609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.482455"
                                 y3="-2.87545"
                                 z3="0.037388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.482452"
                                 y3="2.875452"
                                 z3="-0.037407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.629617"
                                 y3="-2.048539"
                                 z3="0.011477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.629616"
                                 y3="2.048542"
                                 z3="-0.011493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.142876"
                                 y3="2.225555"
                                 z3="-0.034525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.142878"
                                 y3="-2.225553"
                                 z3="0.034544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.605432"
                                 y3="3.654503"
                                 z3="-0.046053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.605436"
                                 y3="-3.654501"
                                 z3="0.04608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.831981"
                                 y3="1.57884"
                                 z3="0.47059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.168314"
                                 y3="1.263539"
                                 z3="-1.169028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.290359"
                                 y3="-1.272213"
                                 z3="-1.563739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.581247"
                                 y3="-2.377401"
                                 z3="-0.180857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.581246"
                                 y3="2.377398"
                                 z3="0.180861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.290359"
                                 y3="1.272208"
                                 z3="1.563742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.168313"
                                 y3="-1.263542"
                                 z3="1.169031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.83198"
                                 y3="-1.578844"
                                 z3="-0.470586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.688053"
                                 y3="0.847376"
                                 z3="0.060787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.688054"
                                 y3="-0.847378"
                                 z3="-0.060785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.297258"
                                 y3="-2.910195"
                                 z3="0.072114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.297255"
                                 y3="2.910195"
                                 z3="-0.072128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.387447"
                                 y3="-0.014628"
                                 z3="-0.022674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.387448"
                                 y3="0.014631"
                                 z3="0.022663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.590076"
                                 y3="-3.965363"
                                 z3="0.05002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.590072"
                                 y3="3.965364"
                                 z3="-0.050043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.631559"
                                 y3="-2.492077"
                                 z3="0.003128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.631556"
                                 y3="2.492082"
                                 z3="-0.003149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.74672"
                                 y3="2.015986"
                                 z3="-0.94148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.772999"
                                 y3="2.041093"
                                 z3="0.86001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.77301"
                                 y3="-2.041098"
                                 z3="-0.859987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.746714"
                                 y3="-2.015975"
                                 z3="0.941503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.972794"
                                 y3="3.825806"
                                 z3="-0.933863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.443167"
                                 y3="4.375028"
                                 z3="-0.069155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.001022"
                                 y3="3.850901"
                                 z3="0.856137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.443171"
                                 y3="-4.375024"
                                 z3="0.069191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.00103"
                                 y3="-3.850905"
                                 z3="-0.856113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.972791"
                                 y3="-3.825799"
                                 z3="0.933887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H28N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.26099999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N4O2/c1-3-27-21-11-7-5-9-19(21)17-23-25-13-15-26(16-14-25)24-18-20-10-6-8-12-22(20)28-4-2/h5-12,17-18H,3-4,13-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s1;s2;s25;s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3973547 0.0462795 0.0415909</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= 25200 NPrTT= 127932 LenC2= 17218 LenP2D= 51500.</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= 336 RedAO= T EigKep= 6.85D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 298 298 299 300 300 MxSgAt= 56 MxSgA2= 56.</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">-1222.46255930859</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.54470051524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082141206654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.74372609401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199025578769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.17565210488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.568073989134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.83033546994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.654683365064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88293754467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052602074728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88607012350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003132578833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88620577932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135655819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88622527275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019493432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623273189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007459141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623116825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001563648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623297438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001806131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623703960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004065226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623783513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000795525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623784895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623784966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.88623784976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</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">-1222.88623785</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.216821120269e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.505395682838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.736747968738e+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=      361942 IEndB=      361942 NGot=   402653184 MDV=   402421115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402421115 LenY=   402307778</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 402652284 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= 550000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 1.57D+03 2.62D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 5.29D+02 3.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 1.16D+00 7.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 4.33D-04 1.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 6.47D-08 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 7.77D-12 1.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 2.96D-15 3.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 779 with 171 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 335.96 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">551.255 -28.817 313.471 2.940 -0.260 143.154</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">941.005 -33.203 566.447 -2.432 -1.612 232.545</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">PT8989.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 14:13:26 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.78630 -18.78630 -14.04116 -14.04116 -14.01971 -14.01971 -9.95689 -9.95689 -9.95635 -9.95635 -9.93621 -9.93621 -9.93355 -9.93355 -9.91450 -9.91450 -9.90625 -9.90625 -9.89930 -9.89930 -9.89883 -9.89882 -9.89530 -9.89530 -9.89180 -9.89180 -9.89131 -9.89131 -0.96136 -0.96136 -0.92772 -0.91429 -0.79788 -0.77400 -0.76421 -0.74537 -0.71295 -0.70533 -0.70447 -0.68503 -0.67098 -0.65456 -0.65323 -0.63306 -0.59905 -0.58207 -0.57894 -0.57792 -0.55489 -0.53104 -0.52458 -0.52158 -0.51247 -0.48671 -0.47716 -0.47230 -0.46605 -0.45348 -0.44078 -0.43188 -0.42938 -0.42929 -0.42867 -0.42136 -0.41412 -0.40142 -0.39648 -0.39540 -0.38408 -0.38398 -0.37125 -0.37005 -0.35526 -0.35152 -0.35062 -0.35002 -0.34827 -0.34818 -0.34772 -0.33768 -0.32829 -0.32603 -0.32577 -0.32115 -0.31764 -0.31658 -0.30641 -0.30124 -0.30109 -0.29494 -0.27532 -0.27482 -0.26848 -0.26847 -0.23150 -0.22764 -0.21357 -0.20967 -0.19548 -0.19460 -0.16328 -0.15982</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="234">-0.05969 -0.05903 -0.01708 -0.01705 0.01628 0.01693 0.05456 0.05520 0.07091 0.08280 0.08485 0.08583 0.09218 0.09456 0.09532 0.10014 0.11155 0.11317 0.11952 0.12409 0.12613 0.12659 0.13369 0.14025 0.14145 0.14652 0.14896 0.15096 0.15136 0.15370 0.15531 0.16142 0.16143 0.16582 0.16686 0.16980 0.17642 0.17771 0.18183 0.18329 0.18334 0.18699 0.18761 0.19762 0.19769 0.19828 0.20235 0.20772 0.21905 0.22063 0.22962 0.23067 0.23398 0.24643 0.24805 0.26106 0.26213 0.26442 0.26584 0.26740 0.26757 0.27317 0.27656 0.28384 0.29089 0.29224 0.29499 0.29677 0.29889 0.30436 0.30512 0.31200 0.31940 0.32033 0.32424 0.32636 0.32874 0.32926 0.33802 0.35564 0.35986 0.36061 0.36567 0.36731 0.37044 0.37295 0.37611 0.38130 0.38326 0.38649 0.39596 0.39928 0.40181 0.40726 0.40839 0.41336 0.41494 0.42199 0.42745 0.42762 0.43265 0.44048 0.44282 0.44639 0.44841 0.45713 0.46255 0.46320 0.47076 0.47284 0.49588 0.50099 0.50763 0.51832 0.52184 0.52454 0.53163 0.53818 0.55109 0.55421 0.58011 0.58769 0.60112 0.61967 0.62331 0.62845 0.64221 0.64624 0.65555 0.65803 0.66340 0.67252 0.67573 0.69176 0.69994 0.71132 0.72362 0.73597 0.76780 0.77495 0.82487 0.83066 0.83138 0.83709 0.83881 0.84278 0.84537 0.86786 0.86889 0.89378 0.89794 0.91325 0.92643 0.92713 0.93991 0.94521 0.94898 0.95623 0.97085 0.97896 1.00023 1.00931 1.01007 1.01893 1.02259 1.03267 1.03348 1.06283 1.06338 1.06761 1.06769 1.07700 1.07821 1.07842 1.08464 1.08620 1.10403 1.10638 1.12414 1.13363 1.14899 1.16293 1.17118 1.17383 1.18329 1.20017 1.21357 1.21573 1.26245 1.27828 1.27849 1.28076 1.28271 1.30640 1.31805 1.35098 1.35817 1.40604 1.45020 1.48166 1.48205 1.50938 1.59303 1.64630 1.80283 1.80294 22.29696 22.30288 22.49358 22.49951 22.50112 22.53931 22.54120 22.55016 22.59065 22.59068 22.60273 22.62539 22.62540 22.63874 22.65220 22.66767 22.68298 22.68513 22.72097 22.72207 22.79347 22.79349 31.44541 31.44948 31.56315 31.59419 41.57003 41.57011</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.292682 -0.292682 -0.105780 -0.105781 -0.024974 -0.024974 -0.361843 -0.367407 -0.367407 -0.361843 -0.366898 -0.366898 0.251901 0.251901 0.229609 0.229609 -0.360253 -0.360253 -0.360936 -0.360936 -0.247729 -0.247729 -0.242076 -0.242077 -0.239667 -0.239667 -0.687671 -0.687671 0.218054 0.227521 0.214510 0.239167 0.239167 0.214510 0.227521 0.218054 0.239676 0.239676 0.266743 0.266743 0.240331 0.240330 0.223322 0.223322 0.222060 0.222060 0.208178 0.208116 0.208116 0.208178 0.230278 0.208792 0.229658 0.208792 0.229658 0.230278</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">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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.292682 -0.292682 -0.105780 -0.105781 -0.024974 -0.024974 0.083732 0.086270 0.086270 0.083732 -0.127222 -0.127222 0.251901 0.251901 0.229609 0.229609 -0.093510 -0.093510 -0.120605 -0.120605 -0.024407 -0.024407 -0.020016 -0.020016 0.176627 0.176627 -0.018943 -0.018943</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.85104492e-06 -1.50862099e-06 9.13358818e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.51255204e+02 -2.88170533e+01 3.13471157e+02 2.93989957e+00 -2.60472498e-01 1.43154109e+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">-0.0013 -0.0002 0.0010 0.7692 2.4787 6.5821 11.0582 15.5817 28.7704</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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</module>
