<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210902</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.97906"
                        y3="-0.61488"
                        z3="2.13902"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.59533"
                        y3="-0.11067"
                        z3="0.79442"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.42589"
                        y3="0.48029"
                        z3="0.8778"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.52401"
                        y3="1.91045"
                        z3="0.44024"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.66358"
                        y3="0.41157"
                        z3="0.61032"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.64894"
                        y3="0.95102"
                        z3="-1.56433"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.61508"
                        y3="-0.42032"
                        z3="-1.40669"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.54791"
                        y3="0.1723"
                        z3="-3.50464"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.46902"
                        y3="-0.42308"
                        z3="-0.38303"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.35648"
                        y3="-0.2631"
                        z3="2.07821"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6613"
                        y3="0.55564"
                        z3="-0.39429"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.56154"
                        y3="0.70093"
                        z3="2.07034"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.1861"
                        y3="1.28436"
                        z3="1.4991"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.93478"
                        y3="1.41269"
                        z3="-0.00949"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.91059"
                        y3="0.86208"
                        z3="2.24076"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.74686"
                        y3="2.34456"
                        z3="-0.29873"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.73896"
                        y3="1.80185"
                        z3="1.91431"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.63264"
                        y3="-0.96696"
                        z3="0.79951"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.62301"
                        y3="1.05255"
                        z3="-0.17905"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.68513"
                        y3="-0.27084"
                        z3="-0.04661"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.57836"
                        y3="-0.31177"
                        z3="1.02588"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.33092"
                        y3="-0.65406"
                        z3="-0.22691"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.61157"
                        y3="0.23172"
                        z3="-2.12685"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.32528"
                        y3="-1.97564"
                        z3="-0.68916"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.07145"
                        y3="0.33055"
                        z3="-0.89264"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.05701"
                        y3="-2.3090"
                        z3="-1.83288"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.80324"
                        y3="-0.01072"
                        z3="-2.03371"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.79409"
                        y3="-1.32805"
                        z3="-2.50473"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.83041"
                        y3="-1.47254"
                        z3="-0.39404"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.86323"
                        y3="-0.27982"
                        z3="-1.30952"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.67913"
                        y3="0.01274"
                        z3="2.91649"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.70425"
                        y3="-1.30218"
                        z3="2.26152"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.28828"
                        y3="1.60217"
                        z3="-0.50232"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.31773"
                        y3="0.35193"
                        z3="-1.26578"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.16511"
                        y3="0.56646"
                        z3="2.99847"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.20924"
                        y3="1.75706"
                        z3="2.04345"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.99045"
                        y3="0.54779"
                        z3="1.68499"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.55461"
                        y3="2.24725"
                        z3="1.90252"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.83907"
                        y3="1.79419"
                        z3="-0.5186"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.73726"
                        y3="0.41367"
                        z3="-0.44702"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.63924"
                        y3="-0.17722"
                        z3="1.96726"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.08603"
                        y3="0.85259"
                        z3="3.33247"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.53968"
                        y3="2.39035"
                        z3="-1.39296"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.97066"
                        y3="3.38398"
                        z3="0.03033"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.94072"
                        y3="2.8308"
                        z3="2.2872"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.80429"
                        y3="1.4552"
                        z3="2.41462"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.4687"
                        y3="-1.99776"
                        z3="0.40997"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.02318"
                        y3="-1.07101"
                        z3="1.84093"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.76345"
                        y3="-2.74045"
                        z3="-0.1536"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.08009"
                        y3="1.35425"
                        z3="-0.51769"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.89817"
                        y3="-0.46087"
                        z3="-3.94345"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.3201"
                        y3="0.51694"
                        z3="-4.05295"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.0573"
                        y3="-3.33538"
                        z3="-2.19637"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.38394"
                        y3="0.74992"
                        z3="-2.55325"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.36581"
                        y3="-1.59133"
                        z3="-3.39356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <formula concise="C20H27N7O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.26029999999975</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/C20H27N7O/c21-19-22-17(23-20(24-19)27-9-5-2-6-10-27)15-25-11-13-26(14-12-25)18(28)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,26,27,14,15,24,25,16,17,9,10,11,12,18,22,20,21,23,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,28.1/rA:55O1NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;;s13;s13;s4s14;s4s15;s2;s4s5s6;s5s7s18;s1s3;s21;s6s7s8;s22;s22;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s25;s8;s8;s26;s27;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-16131.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=000210902.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">000210902</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 21 22 22 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">21 9 10 18 11 12 21 16 17 19 19 20 19 23 20 23 23 51 52 11 29 30 12 31 32 33 34 35 36 14 15 37 38 16 39 40 17 41 42 43 44 45 46 20 47 48 22 24 25 26 49 27 50 28 53 28 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.2213 1.4991 1.5002 1.497 1.4861 1.4893 1.4062 1.4933 1.4936 1.3897 1.398 1.3618 1.3892 1.382 1.3701 1.3917 1.3805 1.0078 1.0078 1.5426 1.11 1.1162 1.5432 1.1125 1.111 1.1163 1.1099 1.1153 1.1137 1.5348 1.5347 1.1064 1.1071 1.5373 1.1057 1.1084 1.537 1.1084 1.1058 1.1146 1.113 1.1129 1.1154 1.5193 1.1141 1.1171 1.501 1.4001 1.4004 1.3981 1.0897 1.3979 1.0902 1.3989 1.0888 1.399 1.0889 1.0891</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="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">9 9 10 11 11 12 16 16 17 19 19 20 23 23 51 2 2 2 11 11 29 2 2 2 12 12 31 3 3 3 9 9 33 3 3 3 10 10 35 14 14 14 15 15 37 13 13 13 16 16 39 13 13 13 17 17 41 4 4 4 14 14 43 4 4 4 15 15 45 2 2 2 20 20 47 4 4 5 5 5 7 1 1 3 21 21 24 6 6 7 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">10 18 18 12 21 21 17 19 19 20 23 23 51 52 52 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 14 43 44 43 44 44 15 45 46 45 46 46 20 47 48 47 48 48 5 6 6 7 18 18 3 22 22 24 25 25 7 8 8 26 49 49 27 50 50 28 53 53 28 54 54 27 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">110.8086 111.1935 110.8015 112.2918 122.7076 118.3451 113.0587 119.3315 119.2229 116.7724 115.4609 115.2122 119.4277 119.5327 118.1611 108.9034 113.2396 107.9924 110.3742 109.3894 106.8468 109.168 108.102 113.2691 108.9284 109.9174 107.3482 111.0534 107.5963 111.0096 109.7099 110.2678 107.0809 111.391 109.5379 107.7445 110.0619 110.2128 107.7967 111.2185 109.8687 109.8748 109.8673 109.8685 106.0106 111.2332 110.3362 109.9891 109.6463 109.5357 105.9618 111.2633 110.0127 110.3409 109.5288 109.6263 105.9268 111.3134 110.2149 106.849 110.6857 110.7998 106.8137 111.332 106.8311 110.163 110.8517 110.6996 106.7965 107.7137 114.0382 110.0729 109.3388 108.6429 106.9315 118.4478 118.5134 122.8424 124.7698 117.3018 117.8684 120.3093 122.6587 116.8372 119.2614 120.1041 120.5875 124.799 117.596 117.5976 119.5408 120.1531 120.3023 119.5539 120.0588 120.3863 120.0968 119.8673 120.0348 120.0846 119.8757 120.0393 120.134 119.9358 119.9296</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="154">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">10 10 10 18 18 18 9 9 9 18 18 18 9 9 9 10 10 10 12 12 12 21 21 21 11 11 11 21 21 21 11 11 12 12 17 17 17 19 19 19 16 16 16 19 19 19 16 16 17 17 20 20 19 19 23 23 19 19 23 23 20 20 51 51 52 52 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 15 15 15 37 37 37 38 38 38 14 14 14 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 2 2 47 47 48 48 1 1 3 3 21 21 25 25 21 21 24 24 22 22 49 49 22 22 50 50 24 24 53 53 25 25 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">9 9 9 9 9 9 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 19 19 23 23 20 20 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">11 29 30 11 29 30 12 31 32 12 31 32 20 47 48 20 47 48 9 33 34 9 33 34 10 35 36 10 35 36 1 22 1 22 14 43 44 14 43 44 15 45 46 15 45 46 5 6 5 6 4 6 7 18 4 5 7 8 5 18 6 8 6 7 6 7 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 4 43 44 4 43 44 4 43 44 4 45 46 4 45 46 4 45 46 5 7 5 7 5 7 24 25 24 25 26 49 26 49 27 50 27 50 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">60.4228 -62.7759 179.1194 -175.8783 60.923 -57.1817 -59.6936 -178.049 63.1315 176.3829 58.0275 -60.7921 86.8903 -34.6509 -154.8158 -149.4068 89.052 -31.1128 54.8853 -65.1941 177.9411 -95.9346 143.986 27.1213 -54.1914 -176.192 66.8029 98.0247 -23.9759 -140.981 161.5015 -23.4359 12.3369 -172.6005 55.6761 178.8874 -65.4169 -92.299 30.9122 146.608 -55.6294 65.5266 -178.8346 92.3838 -146.4602 -30.8214 165.2719 -19.6739 19.2637 -165.6821 171.0947 -3.732 3.1453 -179.7399 -171.2437 3.5798 -2.8871 176.0974 -2.4231 -179.523 2.3001 -176.6844 170.1801 -10.7609 9.7276 -171.2134 -57.1995 61.6161 179.3188 67.6961 -173.4884 -55.7856 -175.0168 -56.2012 61.5015 55.7119 177.4088 -63.8277 173.5488 -64.7543 54.0093 -69.0941 52.6028 171.3664 53.6033 175.5197 -67.9357 175.4693 -62.6144 53.9303 -68.2683 53.6481 170.1927 -53.564 68.0024 -175.4788 -175.4308 -53.8644 62.6545 68.3112 -170.1224 -53.6035 -54.1744 -177.1161 64.578 -176.4906 60.5677 -57.7382 67.6287 -55.313 -173.6189 54.0806 -64.6952 176.9786 -67.7674 173.4568 55.1306 176.4092 57.6334 -60.6928 101.2264 -81.4545 -134.3514 42.9678 -17.9833 159.3359 -74.5387 102.9836 110.5246 -71.9531 178.0902 -1.1998 0.5802 -178.7098 -177.9185 1.7142 -0.4295 179.2032 -0.3179 -179.9294 178.971 -0.6404 0.016 179.7669 -179.6155 0.1354 -0.0907 -179.7988 179.5201 -0.188 0.2428 179.9509 -179.5077 0.2004</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">327</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 125919 LenC2= 18682 LenP2D= 56325.</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= 334 RedAO= T EigKep= 1.00D-03 NBF= 334</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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 13 out of a maximum of 327</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="317">2.41283 2.79902 2.80244 2.80904 2.79895 2.79846 2.63401 2.79359 2.79563 2.59577 2.62101 2.57024 2.60468 2.57800 2.58667 2.61471 2.59287 1.92106 1.92086 2.91592 2.11932 2.08515 2.91175 2.08862 2.11582 2.09444 2.07928 2.08213 2.09297 2.92426 2.92413 2.09042 2.09780 2.92367 2.09175 2.09293 2.92135 2.09286 2.09157 2.07891 2.09997 2.10001 2.07882 2.86968 2.10845 2.08363 2.85532 2.68009 2.68226 2.66641 2.06913 2.66921 2.07127 2.67463 2.07049 2.67233 2.07065 2.07085 1.93012 1.98015 1.98029 1.98388 2.20382 2.07817 2.02042 2.13204 2.13072 2.01584 2.00473 1.99137 2.07368 2.08469 2.12465 1.92728 1.94103 1.90078 1.90140 1.91440 1.87825 1.91506 1.90101 1.95609 1.90061 1.90323 1.88694 1.92919 1.90886 1.91602 1.89838 1.90981 1.90127 1.94179 1.87923 1.89304 1.93278 1.89892 1.91768 1.92885 1.92712 1.90626 1.92822 1.90667 1.86543 1.93805 1.93143 1.91431 1.90236 1.90148 1.87487 1.93749 1.91508 1.93090 1.90227 1.90233 1.87445 1.92924 1.88190 1.89508 1.95416 1.91013 1.89198 1.92960 1.89304 1.87986 1.91049 1.95611 1.89324 1.93998 1.95711 1.88790 1.90069 1.87595 1.90006 2.05558 2.06244 2.16516 2.19219 2.04366 2.04731 2.12328 2.08900 2.07033 2.05910 2.13879 2.07984 2.19695 2.05340 2.03283 2.10215 2.06976 2.11109 2.10083 2.09211 2.08972 2.09656 2.09174 2.09482 2.09679 2.09061 2.09576 2.08969 2.09690 2.09651 1.04811 -1.06498 -3.13196 -2.98712 1.18298 -0.88400 -1.04216 -3.12115 1.07493 2.99314 0.91415 -1.17295 1.36726 -0.76492 -2.86033 -2.69389 1.45711 -0.63829 0.90926 -1.18038 3.01767 -2.03003 2.16352 0.07839 -0.91710 -3.03795 1.17089 2.03807 -0.08278 -2.15713 2.82309 -0.35531 -0.10636 2.99842 0.96078 3.10205 -1.13468 -2.17920 -0.03793 2.00853 -0.96208 1.13277 -3.10465 2.17790 -2.01044 0.03532 3.12076 -0.01844 -0.01912 3.12487 3.12575 -0.01839 0.01362 -3.12162 -3.13062 0.01353 -0.00322 -3.14143 -0.00449 3.13073 -0.00112 3.13712 3.12397 -0.01456 0.00134 -3.13719 -0.96207 1.13387 -3.07417 1.17444 -3.01281 -0.93767 -3.05701 -0.96107 1.11407 0.96367 3.05299 -1.12082 3.04291 -1.15096 0.95842 -1.18491 0.90441 3.01379 0.95485 3.06998 -1.14773 3.09356 -1.07450 0.99097 -1.14318 0.97195 3.03742 -0.95566 1.14807 -3.07001 -3.09373 -0.99000 1.07512 1.14213 -3.03733 -0.97222 -0.93439 -3.03291 1.15201 -3.06651 1.11816 -0.98011 1.17577 -0.92275 -3.02101 0.93596 -1.14839 3.03344 -1.17533 3.02350 0.92215 3.06702 0.98267 -1.11868 1.66198 -1.47379 -2.45661 0.69081 -0.40084 2.74657 -0.69925 2.32924 2.47841 -0.77628 3.06586 -0.05531 0.03344 -3.08773 -3.04437 0.06232 -0.01717 3.08952 -0.02327 3.13023 3.09741 -0.03227 -0.00927 3.12491 -3.11601 0.01817 -0.00348 -3.13110 3.12618 -0.00144 0.01968 -3.13588 -3.11448 0.01315</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">0.000067 0.000012 0.004268 0.001192</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">-1.295011e-07</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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 21 22 22 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">21 9 10 18 11 12 21 16 17 19 19 20 19 23 20 23 23 51 52 11 29 30 12 31 32 33 34 35 36 14 15 37 38 16 39 40 17 41 42 43 44 45 46 20 47 48 22 24 25 26 49 27 50 28 53 28 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.2768 1.4812 1.483 1.4865 1.4811 1.4809 1.3939 1.4783 1.4794 1.3736 1.387 1.3601 1.3783 1.3642 1.3688 1.3837 1.3721 1.0166 1.0165 1.5431 1.1215 1.1034 1.5409 1.1052 1.1197 1.1083 1.1003 1.1018 1.1075 1.5475 1.5474 1.1062 1.1101 1.5472 1.1069 1.1075 1.5459 1.1075 1.1068 1.1001 1.1112 1.1113 1.1001 1.5185 1.1157 1.1026 1.511 1.4182 1.4194 1.411 1.0949 1.4125 1.0961 1.4154 1.0956 1.4141 1.0957 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">9 9 10 11 11 12 16 16 17 19 19 20 23 23 51 2 2 2 11 11 29 2 2 2 12 12 31 3 3 3 9 9 33 3 3 3 10 10 35 14 14 14 15 15 37 13 13 13 16 16 39 13 13 13 17 17 41 4 4 4 14 14 43 4 4 4 15 15 45 2 2 2 20 20 47 4 4 5 5 5 7 1 1 3 21 21 24 6 6 7 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">10 18 18 12 21 21 17 19 19 20 23 23 51 52 52 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 14 43 44 43 44 44 15 45 46 45 46 46 20 47 48 47 48 48 5 6 6 7 18 18 3 22 22 24 25 25 7 8 8 26 49 49 27 50 50 28 53 53 28 54 54 27 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">110.5877 113.4446 113.4673 113.6684 126.2709 119.0672 115.767 122.1542 122.0787 115.4991 114.8635 114.0978 118.81 119.4413 121.7389 110.423 111.2134 108.9047 108.9459 109.6879 107.6141 109.7225 108.9196 112.0767 108.8978 109.0482 108.1133 110.5342 109.3658 109.7812 108.7665 109.4258 108.938 111.2526 107.6742 108.4627 110.7421 108.7953 109.8794 110.5122 110.4172 109.2159 110.4807 109.2404 106.8904 111.0388 110.6618 109.6827 108.996 108.9492 107.4248 111.0096 109.7262 110.6322 108.995 108.9906 107.4008 110.5378 107.8253 108.5818 111.9617 109.4417 108.4038 110.5565 108.4637 107.7072 109.4652 112.0742 108.4776 111.1429 112.1282 108.174 108.8974 107.4914 108.8735 117.7741 118.1704 124.0552 125.6028 117.0944 117.3018 121.651 119.6844 118.6306 117.9733 122.5504 119.1637 125.8742 117.65 116.4756 120.4457 118.5877 120.9561 120.3693 119.8727 119.7276 120.1249 119.8475 120.0241 120.1381 119.7818 120.0787 119.7291 120.1452 120.1208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="153">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">10 10 10 18 18 18 9 9 9 18 18 18 9 9 9 10 10 10 12 12 12 21 21 21 11 11 11 21 21 21 11 11 12 12 17 17 17 19 19 19 16 16 16 19 19 19 16 16 17 17 20 20 19 19 23 23 19 19 23 23 20 20 51 51 52 52 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 15 15 15 37 37 37 38 38 38 14 14 14 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 2 2 47 47 48 48 1 1 3 3 21 21 25 25 21 21 24 24 22 22 49 49 22 22 50 50 24 24 53 53 25 25 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">9 9 9 9 9 9 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 19 19 23 23 20 20 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">11 29 30 11 29 30 12 31 32 12 31 32 20 47 48 20 47 48 9 33 34 9 33 34 10 35 36 10 35 36 1 22 1 22 14 43 44 14 43 44 15 45 46 15 45 46 5 6 5 6 4 6 7 18 4 5 7 8 5 18 6 8 6 7 6 7 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 4 43 44 4 43 44 4 43 44 4 45 46 4 45 46 4 45 46 5 7 5 7 5 7 24 25 24 25 26 49 26 49 27 50 27 50 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">60.0535 -61.0216 -179.4483 -171.1491 67.7758 -50.6509 -59.7149 -178.8317 61.586 171.4998 52.3831 -67.1992 78.2858 -43.8628 -163.9307 -154.4053 83.4461 -36.6218 52.1026 -67.6196 172.9088 -116.297 123.9808 4.5091 -52.5524 -174.0701 67.0719 116.7585 -4.7593 -123.6172 161.7517 -20.3775 -6.0844 171.7864 55.0433 177.7252 -65.0185 -124.8495 -2.1676 115.0887 -55.1148 64.913 -177.8704 124.7781 -115.1941 2.0225 178.806 -1.0217 -1.08 179.0922 179.1207 -1.0626 0.7873 -178.8374 -179.4055 0.7785 -0.1799 -179.9998 -0.2576 179.3664 -0.0706 179.7512 178.9827 -0.8543 0.0997 -179.7372 -55.1242 64.9582 -176.1418 67.2907 -172.6269 -53.7269 -175.1524 -55.07 63.83 55.2185 174.9296 -64.2078 174.3487 -65.9402 54.9223 -67.8866 51.8246 172.6871 54.7183 175.9014 -65.7527 177.258 -61.5589 56.787 -65.4805 55.7026 174.0485 -54.7643 65.7737 -175.901 -177.267 -56.7289 61.5964 65.4197 -174.0422 -55.7169 -53.5382 -173.7729 66.0063 -175.695 64.0703 -56.1505 67.366 -52.8687 -173.0895 53.6251 -65.8 173.7979 -67.3448 173.2301 52.828 175.7223 56.2972 -64.1048 95.2329 -84.4237 -140.7623 39.5811 -22.9638 157.3796 -40.086 133.4329 142.0003 -44.4807 175.6619 -3.1725 1.9171 -176.9173 -174.4295 3.5623 -0.9847 177.0071 -1.3346 179.3489 177.472 -1.8446 -0.5312 179.0449 -178.5259 1.0502 -0.1991 -179.3985 179.1162 -0.0831 1.1278 -179.6726 -178.447</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.979059"
                                 y3="-0.614878"
                                 z3="2.139022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.595325"
                                 y3="-0.110665"
                                 z3="0.794418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.42589"
                                 y3="0.480286"
                                 z3="0.8778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.52401"
                                 y3="1.910451"
                                 z3="0.440242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.663584"
                                 y3="0.41157"
                                 z3="0.610324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.648941"
                                 y3="0.951022"
                                 z3="-1.564332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.615076"
                                 y3="-0.420318"
                                 z3="-1.406692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.547912"
                                 y3="0.172297"
                                 z3="-3.504642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.469021"
                                 y3="-0.42308"
                                 z3="-0.383028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.356476"
                                 y3="-0.263102"
                                 z3="2.078209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.661301"
                                 y3="0.55564"
                                 z3="-0.394292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.56154"
                                 y3="0.700934"
                                 z3="2.070341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.186104"
                                 y3="1.284364"
                                 z3="1.4991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.934783"
                                 y3="1.412686"
                                 z3="-0.00949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.910587"
                                 y3="0.862075"
                                 z3="2.240755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.74686"
                                 y3="2.344563"
                                 z3="-0.298727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.738961"
                                 y3="1.801847"
                                 z3="1.914305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.632635"
                                 y3="-0.966962"
                                 z3="0.799506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.623007"
                                 y3="1.052551"
                                 z3="-0.179046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.685132"
                                 y3="-0.270837"
                                 z3="-0.046608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.578355"
                                 y3="-0.311768"
                                 z3="1.025879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.330919"
                                 y3="-0.654063"
                                 z3="-0.226912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.61157"
                                 y3="0.231721"
                                 z3="-2.126852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.325282"
                                 y3="-1.975641"
                                 z3="-0.689159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.071447"
                                 y3="0.330552"
                                 z3="-0.892641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.05701"
                                 y3="-2.308996"
                                 z3="-1.832875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.80324"
                                 y3="-0.010717"
                                 z3="-2.033707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.794086"
                                 y3="-1.328055"
                                 z3="-2.504728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.830414"
                                 y3="-1.472542"
                                 z3="-0.394038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.863233"
                                 y3="-0.279821"
                                 z3="-1.309522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.679134"
                                 y3="0.012743"
                                 z3="2.916486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.704249"
                                 y3="-1.302184"
                                 z3="2.261519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.288281"
                                 y3="1.602167"
                                 z3="-0.502321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.317731"
                                 y3="0.351931"
                                 z3="-1.265777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.165112"
                                 y3="0.566463"
                                 z3="2.998471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.209238"
                                 y3="1.757058"
                                 z3="2.043454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.990449"
                                 y3="0.547785"
                                 z3="1.684989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.554614"
                                 y3="2.247254"
                                 z3="1.902522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.839072"
                                 y3="1.794189"
                                 z3="-0.518598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.737255"
                                 y3="0.41367"
                                 z3="-0.447018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.639237"
                                 y3="-0.177215"
                                 z3="1.967263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.086035"
                                 y3="0.852589"
                                 z3="3.332466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.539683"
                                 y3="2.390346"
                                 z3="-1.392957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.970663"
                                 y3="3.383983"
                                 z3="0.030332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.940721"
                                 y3="2.8308"
                                 z3="2.287202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.804292"
                                 y3="1.455195"
                                 z3="2.414623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.468699"
                                 y3="-1.99776"
                                 z3="0.409967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.023184"
                                 y3="-1.071014"
                                 z3="1.840927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.763447"
                                 y3="-2.740448"
                                 z3="-0.153601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.080086"
                                 y3="1.354249"
                                 z3="-0.517686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.898167"
                                 y3="-0.460865"
                                 z3="-3.943448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.320097"
                                 y3="0.516938"
                                 z3="-4.052945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.057301"
                                 y3="-3.33538"
                                 z3="-2.196367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.383945"
                                 y3="0.749924"
                                 z3="-2.553253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.36581"
                                 y3="-1.59133"
                                 z3="-3.393558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a52" order="S"/>
                           <bond atomRefs2="a8 a51" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C20H27N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.26029999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27N7O/c21-19-22-17(23-20(24-19)27-9-5-2-6-10-27)15-25-11-13-26(14-12-25)18(28)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,26,27,14,15,24,25,16,17,9,10,11,12,18,22,20,21,23,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,28.1/rA:55O1NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;;s13;s13;s4s14;s4s15;s2;s4s5s6;s5s7s18;s1s3;s21;s6s7s8;s22;s22;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s25;s8;s8;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4386269 0.0621493 0.0572013</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="232">-0.05498 -0.04135 -0.03812 -0.03769 -0.00716 0.06613 0.07032 0.08480 0.08806 0.09041 0.09292 0.09404 0.10108 0.10256 0.10354 0.10508 0.10901 0.11160 0.11305 0.11731 0.12579 0.12836 0.13155 0.13387 0.14014 0.14327 0.14760 0.15076 0.15200 0.15483 0.15843 0.15986 0.16508 0.16742 0.17099 0.17255 0.17427 0.18094 0.18514 0.19078 0.19466 0.19528 0.19715 0.20787 0.21065 0.21415 0.21542 0.21646 0.22374 0.22478 0.22592 0.22917 0.23274 0.23557 0.25346 0.25902 0.26434 0.27292 0.27620 0.27967 0.28151 0.28814 0.29106 0.29349 0.29684 0.29974 0.30139 0.31105 0.31175 0.31349 0.32163 0.32358 0.33038 0.33289 0.33338 0.34496 0.35189 0.35494 0.35745 0.36254 0.36597 0.36732 0.37195 0.37693 0.38095 0.38238 0.38657 0.39632 0.40090 0.40456 0.40878 0.41029 0.41715 0.42043 0.42249 0.42947 0.43234 0.43761 0.44574 0.44949 0.45689 0.46791 0.46984 0.47497 0.48038 0.48162 0.48587 0.50147 0.50873 0.51064 0.52110 0.52775 0.53021 0.54226 0.54578 0.54981 0.55850 0.56536 0.57307 0.58703 0.60811 0.62439 0.62660 0.64066 0.64324 0.65287 0.66052 0.67011 0.67737 0.68661 0.69518 0.70578 0.71425 0.74516 0.74629 0.74820 0.75758 0.76020 0.77846 0.78384 0.80209 0.82801 0.84294 0.85445 0.85909 0.86250 0.87379 0.88457 0.89888 0.90303 0.91056 0.92184 0.93027 0.93179 0.93611 0.93879 0.95283 0.95747 0.96763 0.97628 0.98645 0.98925 1.01509 1.03186 1.03374 1.04239 1.05637 1.06552 1.07546 1.07789 1.09684 1.11225 1.11381 1.11984 1.13018 1.13814 1.14294 1.14371 1.15804 1.15948 1.16925 1.17185 1.18734 1.20165 1.21834 1.22301 1.24767 1.25491 1.27971 1.29676 1.33169 1.34190 1.36994 1.39342 1.39981 1.43649 1.47206 1.47526 1.50561 1.52563 1.53007 1.53926 1.58358 1.71561 22.31097 22.42037 22.45703 22.46694 22.48516 22.52215 22.53010 22.55812 22.57379 22.57857 22.59837 22.60670 22.61192 22.66123 22.66229 22.66343 22.67037 22.68255 22.68857 22.79685 31.44943 31.49660 31.50529 31.52613 31.54418 31.56327 31.58400 41.57397</array>
                  <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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                  </module>
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               </module>
               <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>
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                                 x3="-5.038398"
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                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.412808"
                                 y3="-0.716578"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.228333"
                                 y3="-0.10482"
                                 z3="0.859147">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.566829"
                                 y3="1.601623"
                                 z3="0.327248">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.770953"
                                 y3="0.083441"
                                 z3="0.564042">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.736733"
                                 y3="0.56764"
                                 z3="-1.626245">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.861038"
                                 y3="-0.989464"
                                 z3="-1.413878">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.823195"
                                 y3="-0.506685"
                                 z3="-3.495021">
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.23581"
                                 y3="-0.912753"
                                 z3="-0.387934">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.215352"
                                 y3="-0.974328"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 y3="-0.009964"
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.002046"
                                 y3="2.058237"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.961315"
                                 y3="1.58443"
                                 z3="2.386316">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.589232"
                                 y3="2.328444"
                                 z3="-0.454962">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.565286"
                                 y3="1.862852"
                                 z3="1.783396">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.87382"
                                 y3="-1.46048"
                                 z3="0.797462">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.675743"
                                 y3="0.736541"
                                 z3="-0.259663">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.898505"
                                 y3="-0.74742"
                                 z3="-0.067151">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.548268"
                                 y3="-0.543738"
                                 z3="0.948756">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.424271"
                                 y3="-0.459369"
                                 z3="-0.27948">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.813661"
                                 y3="-0.295991"
                                 z3="-2.139227">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.340698"
                                 y3="-1.515427"
                                 z3="-0.516789">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.457281"
                                 y3="0.686318"
                                 z3="-1.116739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.246695"
                                 y3="-1.446821"
                                 z3="-1.596287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.377584"
                                 y3="0.763495"
                                 z3="-2.185479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.266512"
                                 y3="-0.307434"
                                 z3="-2.435717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.613977"
                                 y3="-1.966365"
                                 z3="-0.456334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.610469"
                                 y3="-0.724052"
                                 z3="-1.277244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.582092"
                                 y3="-0.799953"
                                 z3="2.936945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.591182"
                                 y3="-2.028197"
                                 z3="2.089713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.063011"
                                 y3="1.092605"
                                 z3="-0.451983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.076544"
                                 y3="-0.153923"
                                 z3="-1.257939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.073977"
                                 y3="-0.245997"
                                 z3="2.945777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.037996"
                                 y3="1.026887"
                                 z3="2.186125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.058772"
                                 y3="2.12665"
                                 z3="2.036097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.90356"
                                 y3="3.457778"
                                 z3="1.784949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.737366"
                                 y3="2.673454"
                                 z3="-0.438416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.262178"
                                 y3="0.995585"
                                 z3="-0.057603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.169841"
                                 y3="0.498411"
                                 z3="2.326254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.952491"
                                 y3="1.861007"
                                 z3="3.457972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.500643"
                                 y3="2.009078"
                                 z3="-1.50396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.370014"
                                 y3="3.416456"
                                 z3="-0.399765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.295888"
                                 y3="2.928094"
                                 z3="1.949572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.786208"
                                 y3="1.231544"
                                 z3="2.235755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.747441"
                                 y3="-2.503552"
                                 z3="0.422111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.274332"
                                 y3="-1.496929"
                                 z3="1.824121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.341491"
                                 y3="-2.371702"
                                 z3="0.165616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.787959"
                                 y3="1.530225"
                                 z3="-0.913835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.153191"
                                 y3="-1.158744"
                                 z3="-3.894186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.507057"
                                 y3="-0.02315"
                                 z3="-4.070993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.943196"
                                 y3="-2.273067"
                                 z3="-1.776979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.405409"
                                 y3="1.659112"
                                 z3="-2.816148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.976736"
                                 y3="-0.249523"
                                 z3="-3.268243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a51" order="S"/>
                           <bond atomRefs2="a8 a52" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C20H27N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.26029999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27N7O/c21-19-22-17(23-20(24-19)27-9-5-2-6-10-27)15-25-11-13-26(14-12-25)18(28)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,26,27,14,15,24,25,16,17,9,10,11,12,18,22,20,21,23,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,28.1/rA:55O1NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;;s13;s13;s4s14;s4s15;s2;s4s5s6;s5s7s18;s1s3;s21;s6s7s8;s22;s22;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s25;s8;s8;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4053667 0.0594718 0.0556125</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= 307 308 308 308 308 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 125919 LenC2= 18486 LenP2D= 55612.</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= 334 RedAO= T EigKep= 1.02D-03 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 306 307 307 307 307 MxSgAt= 55 MxSgA2= 55.</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">-1234.71615832039</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.71606412505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000094195347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.03563067689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319566551838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.96105068248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.074579994402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.18403388649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222983204011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19720704833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013173161833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19844620310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001239154770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19890160649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000455403392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19892260874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021002249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19913989076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217282026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19914020941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19913958843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000620979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19914776108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008172645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19914804887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19914806729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19914806815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19914806826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.19914806833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-1235.19914807</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.229396582875e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.889130687627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.918288497345e+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=      357336 IEndB=      357336 NGot=   402653184 MDV=   402424379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402424379 LenY=   402312382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.07810905e+00 1.00924661e-01 -1.42044786e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027697752 -0.024583796 0.062756150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004954226 -0.018063750 0.004772222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006639340 -0.008531234 -0.005280185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004112015 -0.018223010 -0.002229431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005968401 0.008241442 0.001786756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004940154 -0.002151676 0.000516808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000086271 0.003940540 -0.008765059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002659168 -0.003649710 0.011369075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008099987 0.016135224 -0.005775796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003561882 0.011140796 -0.001704880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002040755 0.007675921 -0.004907769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005954411 0.007141162 0.007366693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007806516 -0.003156436 0.003059869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003499956 -0.002525852 -0.003802333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075864 -0.004324712 0.003890609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005934135 0.010783633 -0.009583668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013071325 0.006906587 0.005895341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007082689 0.004922740 0.002788366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015965847 -0.000395608 -0.007833706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015954632 -0.005348108 -0.002552872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026509309 0.028408935 -0.045143914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008596572 0.002344152 0.008275351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002944917 0.004023823 0.013250926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002017724 -0.006490549 0.002350629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627231 0.007764173 0.000707536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190584 -0.009981175 -0.002633203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005967355 0.007327537 -0.004284568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005850852 -0.002612999 -0.009558067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201920 -0.005173400 0.003629709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002951569 -0.000840557 0.006435236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002491669 -0.000362100 -0.003351743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002047647 -0.003782018 -0.001835801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715021 -0.006284111 0.000412080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001277414 -0.000499690 0.006064050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001865506 -0.000616139 -0.008805420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000963879 -0.005147538 -0.000929211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649094 -0.000302772 0.000179395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000693623 0.002275690 0.000171078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000373299 0.001886037 -0.000635844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002009515 0.000403243 0.000440836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001141846 0.000898286 -0.001551458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535739 0.001426164 0.001239500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002979198 -0.002725998 0.009598774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000922148 -0.003271520 0.000912566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002017987 -0.002640563 -0.001167122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005827268 0.001830352 -0.009089221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003582845 0.001091439 -0.001629810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002856796 0.004772089 -0.008170100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002187605 -0.002346450 0.002256547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000563675 0.003332709 0.001339119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009170371 -0.004914202 -0.000496304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007680431 0.006598855 -0.001920158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003557 -0.004376946 -0.001771522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002619415 0.003160978 -0.002238188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002386861 -0.001109887 -0.003817866</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062756150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009210712</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21715573745</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21717677701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021039559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21717643496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000342043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21717685361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000418641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21717688866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21717689442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21717689485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21717689487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21717689487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1235.21717689</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.229225195423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.837884635348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.892705380064e+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=      357336 IEndB=      357336 NGot=   402653184 MDV=   402424379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402424379 LenY=   402312382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="334">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="334">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.229225195423D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11588.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T12:17:32.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="334">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</array>
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                            delimiter="|"
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                            size="334">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="334">1.13243 0.85926 0.96972 0.84267 1.22085 1.08674 1.10533 0.40116 0.37722 0.23047 1.15953 0.83074 0.83997 0.77868 0.90467 1.17323 0.89451 0.09888 0.36911 0.04129 1.15931 0.83099 0.82941 0.70082 0.98523 1.12357 0.94013 0.14894 0.33853 0.06748 1.15926 0.83098 0.82528 0.73772 1.00729 1.09687 0.94840 0.16883 0.27523 0.05055 1.15970 0.83035 0.88127 0.73668 0.89936 0.91433 1.13058 0.03777 0.17721 0.32898 1.15967 0.83043 0.87604 0.73360 1.01562 0.96744 0.96520 0.25117 0.27453 0.05676 1.15972 0.83037 0.88080 0.74134 1.01278 0.97119 0.95726 0.25942 0.31054 -0.00263 1.15908 0.83131 0.82657 0.72084 1.06762 1.13134 0.95530 0.28521 0.41242 0.18385 1.17433 0.81414 0.73129 0.63601 0.86741 0.90249 0.86139 0.07645 0.14322 0.13743 1.17435 0.81418 0.73371 0.62467 0.87931 0.91845 0.82724 0.12083 0.17031 0.10512 1.17431 0.81416 0.72966 0.66209 0.88206 0.93003 0.82217 0.10303 0.17989 0.11292 1.17430 0.81420 0.72958 0.65176 0.86579 0.91948 0.85020 0.09357 0.17013 0.13444 1.17428 0.81428 0.72366 0.61439 0.88576 0.91560 0.86325 0.13972 0.20086 0.06867 1.17427 0.81426 0.72522 0.60663 0.88664 0.90307 0.87828 0.12633 0.17333 0.10029 1.17427 0.81426 0.72519 0.60683 0.86023 0.89636 0.91171 0.05276 0.16974 0.17706 1.17432 0.81421 0.73086 0.64657 0.79297 0.90447 0.93343 0.06676 0.15913 0.18540 1.17432 0.81422 0.73086 0.64827 0.94461 0.92916 0.75691 0.14444 0.17456 0.09498 1.17430 0.81409 0.72963 0.70433 0.82301 0.88474 0.93844 0.05091 0.16132 0.15674 1.17444 0.81428 0.78105 0.26881 0.84871 0.80380 0.86923 0.09017 0.12432 0.11360 1.17452 0.81399 0.78817 0.32392 0.85074 0.78552 0.87495 0.05172 0.15902 0.07657 1.17445 0.81391 0.78972 0.26443 0.84289 0.77276 0.90887 0.10966 0.15946 0.08826 1.17431 0.81386 0.75793 0.40611 0.83625 0.92591 0.86237 0.08848 -0.17777 -0.00085 1.17448 0.81429 0.78466 0.23583 0.84716 0.80263 0.86066 0.24380 0.21059 0.02156 1.17436 0.81400 0.75351 0.53893 0.82732 0.92157 0.87888 0.22130 0.12856 0.13505 1.17436 0.81401 0.75241 0.54005 0.82265 0.93580 0.87086 0.14706 0.21259 0.11456 1.17439 0.81412 0.75634 0.50619 0.81409 0.93577 0.87085 0.13147 0.13977 0.08320 1.17439 0.81413 0.75644 0.50428 0.82307 0.92544 0.87217 0.19803 0.05340 0.10272 1.17439 0.81415 0.75599 0.52019 0.82351 0.91229 0.88417 0.19036 -0.01189 0.17410 0.51361 0.29931 0.50535 0.23640 0.51235 0.26707 0.51335 0.27988 0.50855 0.26826 0.50935 0.25561 0.50189 0.25035 0.50948 0.26517 0.51541 0.26526 0.51411 0.29222 0.51369 0.28341 0.51198 0.26720 0.51187 0.26679 0.51359 0.28225 0.50431 0.23792 0.51223 0.27851 0.51238 0.27931 0.50304 0.23280 0.50998 0.28786 0.50657 0.26976 0.51748 0.23261 0.51708 0.23036 0.49403 0.17934 0.49442 0.18108 0.51914 0.24849 0.51905 0.24762 0.51896 0.24877</matrix>
                  </module>
               </property>
               <property>
                  <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="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.225835 -0.090605 -0.124406 -0.100420 -0.096222 -0.130458 -0.120789 -0.573542 -0.344182 -0.368180 -0.410326 -0.403449 -0.400471 -0.388334 -0.388433 -0.408111 -0.412325 -0.437511 0.111588 0.100888 0.075587 0.313405 0.004346 -0.393479 -0.384339 -0.226219 -0.224064 -0.237262 0.187084 0.258247 0.220577 0.206770 0.223195 0.235044 0.247754 0.225355 0.219331 0.193673 0.202901 0.220812 0.221341 0.204159 0.257764 0.209259 0.208310 0.264168 0.202169 0.223668 0.249902 0.252565 0.326628 0.324508 0.232367 0.233327 0.232267</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        id="a34"
                        x3="-3.07654418"
                        y3="-0.15392326"
                        z3="-1.25793883"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.07397667"
                        y3="-0.24599719"
                        z3="2.94577702"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.03799636"
                        y3="1.02688671"
                        z3="2.18612547"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.05877218"
                        y3="2.12665035"
                        z3="2.03609676"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.90355985"
                        y3="3.4577778"
                        z3="1.78494884"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.73736598"
                        y3="2.67345368"
                        z3="-0.43841624"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.26217809"
                        y3="0.99558461"
                        z3="-0.05760267"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.1698406"
                        y3="0.49841143"
                        z3="2.32625362"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.95249149"
                        y3="1.86100667"
                        z3="3.45797175"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.50064273"
                        y3="2.00907782"
                        z3="-1.50396014"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.37001378"
                        y3="3.41645573"
                        z3="-0.39976521"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.29588773"
                        y3="2.9280938"
                        z3="1.94957233"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.78620772"
                        y3="1.23154429"
                        z3="2.23575492"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.74744123"
                        y3="-2.50355182"
                        z3="0.42211078"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.2743317"
                        y3="-1.49692933"
                        z3="1.82412091"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.34149052"
                        y3="-2.37170173"
                        z3="0.1656164"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.7879587"
                        y3="1.53022542"
                        z3="-0.9138345"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.15319071"
                        y3="-1.15874433"
                        z3="-3.89418561"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.50705706"
                        y3="-0.02314999"
                        z3="-4.07099274"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.94319589"
                        y3="-2.27306721"
                        z3="-1.77697939"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.40540947"
                        y3="1.65911165"
                        z3="-2.81614753"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.97673609"
                        y3="-0.24952274"
                        z3="-3.26824305"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.26029999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H27N7O/c21-19-22-17(23-20(24-19)27-9-5-2-6-10-27)15-25-11-13-26(14-12-25)18(28)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,26,27,14,15,24,25,16,17,9,10,11,12,18,22,20,21,23,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,28.1/rA:55O1NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;;s13;s13;s4s14;s4s15;s2;s4s5s6;s5s7s18;s1s3;s21;s6s7s8;s22;s22;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s25;s8;s8;s26;s27;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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210902</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H27N7O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.0384"
                        y3="-0.97339"
                        z3="2.04669"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.41281"
                        y3="-0.71658"
                        z3="0.82785"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.22833"
                        y3="-0.10482"
                        z3="0.85915"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.56683"
                        y3="1.60162"
                        z3="0.32725"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.77095"
                        y3="0.08344"
                        z3="0.56404"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.73673"
                        y3="0.56764"
                        z3="-1.62625"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.86104"
                        y3="-0.98946"
                        z3="-1.41388"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.8232"
                        y3="-0.50669"
                        z3="-3.49502"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.23581"
                        y3="-0.91275"
                        z3="-0.38793"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.21535"
                        y3="-0.97433"
                        z3="2.04805"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.43973"
                        y3="0.05243"
                        z3="-0.38469"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.41628"
                        y3="-0.00996"
                        z3="2.09389"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.05912"
                        y3="2.36969"
                        z3="1.62955"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.00205"
                        y3="2.05824"
                        z3="0.1148"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.96132"
                        y3="1.58443"
                        z3="2.38632"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.58923"
                        y3="2.32844"
                        z3="-0.45496"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.56529"
                        y3="1.86285"
                        z3="1.7834"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.87382"
                        y3="-1.46048"
                        z3="0.79746"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.67574"
                        y3="0.73654"
                        z3="-0.25966"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.89851"
                        y3="-0.74742"
                        z3="-0.06715"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.54827"
                        y3="-0.54374"
                        z3="0.94876"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.42427"
                        y3="-0.45937"
                        z3="-0.27948"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.81366"
                        y3="-0.29599"
                        z3="-2.13923"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.3407"
                        y3="-1.51543"
                        z3="-0.51679"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.45728"
                        y3="0.68632"
                        z3="-1.11674"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.24669"
                        y3="-1.44682"
                        z3="-1.59629"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.37758"
                        y3="0.7635"
                        z3="-2.18548"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.26651"
                        y3="-0.30743"
                        z3="-2.43572"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.61398"
                        y3="-1.96637"
                        z3="-0.45633"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.61047"
                        y3="-0.72405"
                        z3="-1.27724"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.58209"
                        y3="-0.79995"
                        z3="2.93695"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.59118"
                        y3="-2.0282"
                        z3="2.08971"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.06301"
                        y3="1.09261"
                        z3="-0.45198"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.07654"
                        y3="-0.15392"
                        z3="-1.25794"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.07398"
                        y3="-0.2460"
                        z3="2.94578"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.0380"
                        y3="1.02689"
                        z3="2.18613"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.05877"
                        y3="2.12665"
                        z3="2.0361"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.90356"
                        y3="3.45778"
                        z3="1.78495"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.73737"
                        y3="2.67345"
                        z3="-0.43842"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.26218"
                        y3="0.99559"
                        z3="-0.0576"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.16984"
                        y3="0.49841"
                        z3="2.32625"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.95249"
                        y3="1.86101"
                        z3="3.45797"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.50064"
                        y3="2.00908"
                        z3="-1.50396"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.37001"
                        y3="3.41646"
                        z3="-0.39977"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.29589"
                        y3="2.92809"
                        z3="1.94957"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.78621"
                        y3="1.23154"
                        z3="2.23576"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.74744"
                        y3="-2.50355"
                        z3="0.42211"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.27433"
                        y3="-1.49693"
                        z3="1.82412"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.34149"
                        y3="-2.3717"
                        z3="0.16562"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.78796"
                        y3="1.53023"
                        z3="-0.91384"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.15319"
                        y3="-1.15874"
                        z3="-3.89419"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.50706"
                        y3="-0.02315"
                        z3="-4.07099"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.9432"
                        y3="-2.27307"
                        z3="-1.77698"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.40541"
                        y3="1.65911"
                        z3="-2.81615"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.97674"
                        y3="-0.24952"
                        z3="-3.26824"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <formula concise="C20H27N7O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.26029999999975</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/C20H27N7O/c21-19-22-17(23-20(24-19)27-9-5-2-6-10-27)15-25-11-13-26(14-12-25)18(28)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,26,27,14,15,24,25,16,17,9,10,11,12,18,22,20,21,23,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,28.1/rA:55O1NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;;s13;s13;s4s14;s4s15;s2;s4s5s6;s5s7s18;s1s3;s21;s6s7s8;s22;s22;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s25;s8;s8;s26;s27;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-17107.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=000210902-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">000210902</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000325 0.000075 0.076304 0.023336</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">-3.398689e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2480.7368378517</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">334</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C20H27N7O</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="-4.982679"
                                 y3="-2.469223"
                                 z3="-0.319503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.493041"
                                 y3="-0.868124"
                                 z3="-0.796188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.147524"
                                 y3="-1.162507"
                                 z3="0.285229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.759812"
                                 y3="-0.025169"
                                 z3="0.659288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.75086"
                                 y3="-0.36091"
                                 z3="-0.539674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.611753"
                                 y3="1.885503"
                                 z3="-0.118921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.515754"
                                 y3="1.568624"
                                 z3="-1.34133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.381389"
                                 y3="3.706103"
                                 z3="-0.926801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.430277"
                                 y3="0.278812"
                                 z3="-0.78798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.230183"
                                 y3="-2.142703"
                                 z3="-0.973597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.443443"
                                 y3="0.13799"
                                 z3="0.367304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.237212"
                                 y3="-2.325659"
                                 z3="0.178243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.442054"
                                 y3="-1.135458"
                                 z3="0.924351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.213111"
                                 y3="0.378945"
                                 z3="0.703194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.286823"
                                 y3="-1.955146"
                                 z3="0.301419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.82885"
                                 y3="0.815469"
                                 z3="1.238869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.917873"
                                 y3="-1.484457"
                                 z3="0.843964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.637767"
                                 y3="-0.701058"
                                 z3="-1.746499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.68835"
                                 y3="0.513582"
                                 z3="-0.010475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.700193"
                                 y3="0.222312"
                                 z3="-1.176738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.51264"
                                 y3="-1.349298"
                                 z3="0.074337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.453956"
                                 y3="-0.204492"
                                 z3="0.368286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.514937"
                                 y3="2.347849"
                                 z3="-0.785481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.556217"
                                 y3="-0.009208"
                                 z3="-0.502517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.352141"
                                 y3="0.585543"
                                 z3="1.543093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.518076"
                                 y3="0.985491"
                                 z3="-0.226375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.325705"
                                 y3="1.567999"
                                 z3="1.829576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.404579"
                                 y3="1.779043"
                                 z3="0.940086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.99055"
                                 y3="0.351987"
                                 z3="-1.756756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.8532"
                                 y3="1.21119"
                                 z3="-0.664754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.508588"
                                 y3="-2.97966"
                                 z3="-0.954534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.779588"
                                 y3="-2.178907"
                                 z3="-1.948516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.897558"
                                 y3="0.200273"
                                 z3="1.329873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.172876"
                                 y3="0.960198"
                                 z3="0.316599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.857237"
                                 y3="-3.221862"
                                 z3="0.015836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.677886"
                                 y3="-2.421955"
                                 z3="1.129318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.41273"
                                 y3="-1.445872"
                                 z3="0.494138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.491267"
                                 y3="-1.342251"
                                 z3="2.013895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.998831"
                                 y3="0.970928"
                                 z3="1.210572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.269647"
                                 y3="0.610729"
                                 z3="-0.378332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.297427"
                                 y3="-1.838808"
                                 z3="-0.79989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.410306"
                                 y3="-3.032774"
                                 z3="0.521624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.604063"
                                 y3="1.863706"
                                 z3="0.992069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.807718"
                                 y3="0.702987"
                                 z3="2.344208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.852206"
                                 y3="-1.710931"
                                 z3="1.929933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.078499"
                                 y3="-1.979202"
                                 z3="0.33326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.302441"
                                 y3="-0.301041"
                                 z3="-2.732603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.104931"
                                 y3="-1.687639"
                                 z3="-1.902006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.652871"
                                 y3="-0.658257"
                                 z3="-1.379031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.532116"
                                 y3="0.410876"
                                 z3="2.249062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.57878"
                                 y3="4.069296"
                                 z3="-1.434077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.091856"
                                 y3="4.321022"
                                 z3="-0.539077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.359959"
                                 y3="1.135082"
                                 z3="-0.911431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.246229"
                                 y3="2.16168"
                                 z3="2.747112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.156801"
                                 y3="2.545006"
                                 z3="1.159937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a51" order="S"/>
                           <bond atomRefs2="a8 a52" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C20H27N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.26029999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27N7O/c21-19-22-17(23-20(24-19)27-9-5-2-6-10-27)15-25-11-13-26(14-12-25)18(28)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,26,27,14,15,24,25,16,17,9,10,11,12,18,22,20,21,23,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,28.1/rA:55O1NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;;s13;s13;s4s14;s4s15;s2;s4s5s6;s5s7s18;s1s3;s21;s6s7s8;s22;s22;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s25;s8;s8;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4053667 0.0594718 0.0556125</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 125919 LenC2= 18486 LenP2D= 55612.</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= 334 RedAO= T EigKep= 1.02D-03 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 303 304 304 306 307 MxSgAt= 55 MxSgA2= 55.</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">-1234.73830773495</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.67225187630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.066055858652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.99696992080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324718044505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.04643711344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049467192636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21074477242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164307658977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21500756887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004262796458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21659574361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001588174735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21699590125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400157639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21701737294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021471696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21694886524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068507707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21695205799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003192754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21695001457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002043421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21695631153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006296960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21695651908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21695653659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21695653734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21695653741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.21695653750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</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">-1235.21695654</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.229226343870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.837886602596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.892706464337e+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=      357892 IEndB=      357892 NGot=   402653184 MDV=   402423823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402423823 LenY=   402311826</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 402652296 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= 610000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">167 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 5.03D+02 9.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 167 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.92D+02 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 4.54D-01 5.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 2.19D-04 9.83D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 3.25D-08 1.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 3.30D-12 1.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 2.00D-15 2.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 776 with 168 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 276.53 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">362.866 -36.068 266.164 34.951 8.939 200.567</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">530.817 -63.751 515.010 101.946 26.882 383.126</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">PT11633.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T13:07:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.71792 -14.03014 -14.02269 -14.02067 -13.99162 -13.98953 -13.98867 -13.98699 -10.00770 -10.00155 -9.98798 -9.97026 -9.92912 -9.92769 -9.92557 -9.91913 -9.91905 -9.91799 -9.91684 -9.91358 -9.91046 -9.90990 -9.90933 -9.90754 -9.90556 -9.89959 -9.89880 -9.89826 -0.94159 -0.93132 -0.88455 -0.86147 -0.85017 -0.82342 -0.80548 -0.78369 -0.77769 -0.72562 -0.69870 -0.69245 -0.68799 -0.67651 -0.67309 -0.63462 -0.62200 -0.58730 -0.58592 -0.56934 -0.56318 -0.54963 -0.54588 -0.52769 -0.51986 -0.50596 -0.48685 -0.48273 -0.46894 -0.45577 -0.44568 -0.43576 -0.42334 -0.41513 -0.41199 -0.41037 -0.40919 -0.40718 -0.40610 -0.40102 -0.39516 -0.38706 -0.37860 -0.37444 -0.37195 -0.37077 -0.35672 -0.35022 -0.34671 -0.34256 -0.33071 -0.32665 -0.32379 -0.31615 -0.31449 -0.31175 -0.31088 -0.30834 -0.30243 -0.29658 -0.29425 -0.29226 -0.28517 -0.28395 -0.27714 -0.22888 -0.22770 -0.21386 -0.20795 -0.20256 -0.19574 -0.19086 -0.18733 -0.16242</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="232">-0.05890 -0.05515 -0.03893 -0.03249 0.00768 0.06545 0.07237 0.08573 0.08794 0.08963 0.09203 0.09928 0.09992 0.10082 0.10342 0.10505 0.10909 0.11319 0.11460 0.11971 0.12504 0.12866 0.13009 0.13793 0.14066 0.14397 0.14640 0.15374 0.15758 0.15959 0.16243 0.16377 0.16861 0.16978 0.17104 0.17597 0.17874 0.18200 0.18761 0.18882 0.19235 0.19526 0.19732 0.20425 0.21070 0.21410 0.21551 0.21799 0.22160 0.22425 0.22621 0.23019 0.23174 0.23987 0.25094 0.25652 0.26279 0.26828 0.27629 0.27801 0.28187 0.28398 0.28842 0.29241 0.29401 0.29743 0.30054 0.30678 0.31631 0.31810 0.32180 0.32338 0.32846 0.32985 0.33938 0.34103 0.34894 0.35299 0.35687 0.35995 0.36246 0.36466 0.36963 0.37810 0.37939 0.38310 0.38733 0.39460 0.40189 0.40466 0.40992 0.41154 0.41273 0.41472 0.42275 0.42582 0.43001 0.43767 0.44215 0.45077 0.45337 0.46170 0.46292 0.47043 0.47412 0.47855 0.48802 0.49269 0.50633 0.50947 0.51195 0.51960 0.52710 0.53364 0.53382 0.54670 0.54854 0.55795 0.57095 0.57647 0.61553 0.61964 0.62638 0.63141 0.64119 0.64887 0.66274 0.66518 0.67878 0.68701 0.69436 0.71076 0.71583 0.73571 0.74182 0.75175 0.76296 0.76832 0.77833 0.80600 0.81515 0.82593 0.83779 0.84076 0.85734 0.86181 0.86829 0.88387 0.89809 0.90185 0.90442 0.91718 0.92317 0.92651 0.93179 0.93995 0.94834 0.95824 0.96444 0.97568 0.98706 1.01267 1.01433 1.02642 1.03239 1.03802 1.04714 1.05353 1.06368 1.07454 1.09567 1.09669 1.10535 1.11483 1.12616 1.14256 1.14666 1.15757 1.16407 1.17007 1.18590 1.18968 1.20372 1.21386 1.22183 1.23558 1.24554 1.25866 1.26744 1.30186 1.31727 1.33744 1.34408 1.37507 1.40937 1.44510 1.44658 1.46983 1.49503 1.50479 1.52264 1.53694 1.58376 1.70702 22.29650 22.42927 22.46020 22.47087 22.49316 22.50931 22.52934 22.55532 22.57543 22.57725 22.58856 22.60470 22.61482 22.65525 22.65838 22.66272 22.66384 22.67979 22.68550 22.77543 31.45163 31.49479 31.51235 31.52473 31.54393 31.56162 31.57987 41.57669</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.285301 -0.088967 -0.139226 -0.118842 -0.108051 -0.135789 -0.125729 -0.586881 -0.351456 -0.362032 -0.398650 -0.387073 -0.402545 -0.376698 -0.376603 -0.395306 -0.398050 -0.429281 0.131139 0.090057 0.129527 0.263802 0.009556 -0.373033 -0.337091 -0.224097 -0.242916 -0.230405 0.180264 0.257453 0.216096 0.197765 0.215421 0.242423 0.253639 0.222249 0.220882 0.190435 0.200728 0.208618 0.209149 0.202002 0.268775 0.203858 0.202966 0.276269 0.197914 0.220849 0.264102 0.249880 0.332796 0.328552 0.228921 0.228300 0.229631</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 N N N N N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.285301 -0.088967 -0.139226 -0.118842 -0.108051 -0.135789 -0.125729 0.074467 0.086261 0.051829 0.059195 0.088815 0.008772 0.032648 0.034548 0.077328 0.081185 -0.010518 0.131139 0.090057 0.129527 0.263802 0.009556 -0.108931 -0.087211 0.004824 -0.014616 -0.000773</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.98064081e+00 1.62765673e+00 4.14241480e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.62865656e+02 -3.60681975e+01 2.66164326e+02 3.49512600e+01 8.93922178e+00 2.00566595e+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">-14.2445 -7.2375 -5.3379 -0.0010 -0.0007 0.0009 7.9791 16.0388 20.9138</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="159">-4.2152 16.0089 20.8594 29.4485 41.8192 50.8125 62.3124 69.1361 93.4289 118.9994 141.0015 153.0453 169.8897 186.7440 196.3304 216.9222 237.5100 247.8498 261.6036 265.7257 300.6805 325.6268 335.2617 353.6759 373.1219 383.0007 390.6145 406.1108 414.0386 421.9029 439.3638 469.9687 478.3697 489.8037 520.7523 534.7853 547.4455 574.9949 577.3489 597.0452 612.2656 615.3530 631.1555 687.0140 701.0916 703.5568 707.6501 713.5641 774.0440 786.5925 803.2128 804.4238 819.2952 841.9175 847.8795 850.4401 860.0262 872.2174 898.6099 901.5988 923.3292 935.7075 948.9127 961.6274 979.3858 982.3251 989.8319 996.6412 998.7756 1007.8309 1014.1620 1030.4735 1037.3795 1047.8448 1054.7313 1079.6245 1082.7379 1086.9799 1103.2622 1121.9776 1126.0130 1136.1909 1151.6283 1154.2868 1164.4504 1172.3244 1181.5144 1187.6779 1198.9103 1228.1665 1234.3671 1250.5440 1254.4835 1265.9697 1272.8725 1283.3256 1291.8864 1295.8579 1316.4333 1325.5017 1326.2184 1335.6738 1338.1577 1343.1518 1344.0449 1352.3941 1357.9845 1360.5379 1372.1654 1379.1681 1394.2531 1412.3393 1430.5531 1430.9737 1447.2439 1450.0170 1455.5250 1458.3996 1461.2748 1464.1853 1464.4277 1468.2283 1470.8889 1474.9287 1476.5105 1480.7435 1524.7330 1545.9727 1548.2511 1589.1480 1609.2334 1613.0762 2843.5785 2862.1162 2902.5883 2951.0428 2954.6015 2967.4016 2982.9906 2986.1727 2986.5768 2990.6701 3036.6854 3041.1738 3046.7322 3055.1029 3057.3770 3072.8314 3093.9776 3099.2100 3100.4350 3100.5724 3123.8686 3132.6629 3144.4585 3155.8862 3167.5429 3555.1044 3715.8792</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">5.1434 5.0727 4.3421 4.6859 4.0512 4.2069 4.5752 3.9597 4.1872 4.0676 4.2681 6.8971 3.7935 4.4505 6.9615 3.8561 2.3168 3.1158 3.6333 2.5533 2.2393 2.9561 3.8842 2.8276 3.5836 2.6462 2.2563 2.8411 2.2470 3.9775 2.8962 2.8329 1.2276 2.2503 3.9603 3.7053 1.0612 5.7402 3.4536 3.2158 4.9815 4.9848 2.7320 4.4131 5.8949 5.4374 1.6147 10.9893 5.2863 2.2690 4.0398 1.5169 6.9090 1.5828 1.5406 2.6196 1.2510 3.7360 2.8613 7.6902 2.2354 1.4373 1.3079 2.3717 3.2242 1.4140 5.7170 2.5428 1.3446 2.5232 2.9306 2.1040 2.2876 2.0658 1.8851 1.9214 1.9366 1.4597 2.1225 2.5976 2.1958 3.1033 2.0617 1.3623 2.3431 1.0545 2.2915 1.1245 1.1084 3.1836 2.4338 1.9884 1.3721 1.8293 1.2248 1.5238 1.3601 1.5354 1.3245 1.3138 1.3279 1.3691 1.2484 1.4693 1.4643 1.7823 1.4286 1.4233 1.6539 8.3552 2.1675 2.3192 4.2913 2.2374 1.1177 1.0959 1.0986 1.1328 1.0908 1.0939 1.1016 4.6981 1.1174 1.1017 1.1153 2.3585 3.5112 5.4022 4.9654 6.2973 6.0415 1.8787 1.0711 1.0700 1.0692 1.0700 1.0704 1.0638 1.0671 1.0615 1.0607 1.0653 1.0962 1.0895 1.1026 1.1033 1.0893 1.0901 1.0973 1.0917 1.0931 1.0952 1.0848 1.0880 1.0929 1.0962 1.1008 1.0441 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0001 0.0008 0.0011 0.0024 0.0042 0.0064 0.0105 0.0112 0.0215 0.0339 0.0500 0.0952 0.0645 0.0914 0.1581 0.1069 0.0770 0.1128 0.1465 0.1062 0.1193 0.1847 0.2572 0.2084 0.2940 0.2287 0.2028 0.2761 0.2270 0.4171 0.3294 0.3687 0.1655 0.3181 0.6328 0.6244 0.1874 1.1182 0.6783 0.6754 1.1002 1.1121 0.6412 1.2272 1.7072 1.5858 0.4764 3.2968 1.8661 0.8271 1.5356 0.5783 2.7324 0.6610 0.6525 1.1163 0.5451 1.6746 1.3613 3.6831 1.1229 0.7415 0.6939 1.2922 1.8221 0.8039 3.3002 1.4881 0.7903 1.5100 1.7759 1.3164 1.4505 1.3364 1.2356 1.3195 1.3376 1.0162 1.5221 1.9266 1.6403 2.3604 1.6110 1.0694 1.8719 0.8539 1.8848 0.9345 0.9387 2.8293 2.1849 1.8321 1.2723 1.7273 1.1692 1.4786 1.3375 1.5191 1.3524 1.3600 1.3761 1.4391 1.3171 1.5618 1.5585 1.9206 1.5522 1.5523 1.8348 9.3635 2.4825 2.7256 5.1742 2.6993 1.3793 1.3576 1.3713 1.4195 1.3723 1.3818 1.3920 5.9670 1.4243 1.4121 1.4326 3.0468 4.8095 7.6072 7.0127 9.3699 9.2180 2.8802 5.1031 5.1645 5.3073 5.4903 5.5056 5.5189 5.5944 5.5769 5.5744 5.6140 5.9558 5.9368 6.0303 6.0675 5.9990 6.0645 6.1888 6.1781 6.1911 6.2033 6.2369 6.2911 6.3670 6.4323 6.5075 7.7750 8.9958</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="55">15.99491 14.00307 14.00307 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">381.22771</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-1234.814855</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.117</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.912</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.899</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.880</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.845</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.815</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.985</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.783</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.766</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.730</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.568</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.150</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.527</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.067</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.490</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.998</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.457</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.940</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.440</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.912</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.384</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.829</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.317</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.738</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.298</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.714</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.846</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.273</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.684</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.204</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.608</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.577</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.903</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.549</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.424</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">25.805824</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">59.420105</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">9.964788</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">22.944773</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.466232</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.494219</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.374803</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.981112</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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</module>
