<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250447</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.06727"
                        y3="2.69089"
                        z3="3.62103"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.73618"
                        y3="0.42647"
                        z3="-1.02781"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.68708"
                        y3="1.44707"
                        z3="1.80003"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.92235"
                        y3="-1.30986"
                        z3="-1.92473"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.12042"
                        y3="1.99299"
                        z3="1.05218"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.74314"
                        y3="-2.98883"
                        z3="-1.28819"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.66386"
                        y3="4.79068"
                        z3="1.14859"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.69284"
                        y3="-1.80252"
                        z3="-0.40742"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.50311"
                        y3="1.11546"
                        z3="0.45249"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.8482"
                        y3="-0.37322"
                        z3="0.31833"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.18991"
                        y3="1.52313"
                        z3="1.89593"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.23655"
                        y3="-0.76796"
                        z3="-1.11251"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.90052"
                        y3="0.89936"
                        z3="2.45287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.13942"
                        y3="-0.4931"
                        z3="-2.15243"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.86294"
                        y3="2.3226"
                        z3="2.47301"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.81036"
                        y3="-0.7650"
                        z3="-1.31743"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.33559"
                        y3="2.84162"
                        z3="1.70203"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.63209"
                        y3="-1.68187"
                        z3="-1.07274"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.24729"
                        y3="2.51875"
                        z3="0.42517"/>
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                        id="a20"
                        x3="0.38193"
                        y3="-3.7707"
                        z3="-1.06358"/>
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                        id="a21"
                        x3="0.61411"
                        y3="4.26525"
                        z3="1.76162"/>
                  <atom elementType="C"
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                        x3="0.60281"
                        y3="-1.0768"
                        z3="-0.61029"/>
                  <atom elementType="C"
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                        x3="2.51179"
                        y3="3.92355"
                        z3="0.46176"/>
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                        x3="1.6088"
                        y3="-3.17432"
                        z3="-0.62965"/>
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                        id="a25"
                        x3="3.15357"
                        y3="1.64576"
                        z3="-0.25626"/>
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                        id="a26"
                        x3="0.31821"
                        y3="-5.18606"
                        z3="-1.27418"/>
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                        id="a27"
                        x3="3.66483"
                        y3="4.44191"
                        z3="-0.20698"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.75696"
                        y3="-4.00129"
                        z3="-0.41681"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.2529"
                        y3="2.17526"
                        z3="-0.8838"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.4372"
                        y3="-5.94893"
                        z3="-1.05933"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.50734"
                        y3="3.58012"
                        z3="-0.8634"/>
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                        id="a32"
                        x3="2.66275"
                        y3="-5.35324"
                        z3="-0.62879"/>
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                        id="a33"
                        x3="-3.63284"
                        y3="1.35541"
                        z3="-0.19966"/>
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                        id="a34"
                        x3="-5.34089"
                        y3="1.73211"
                        z3="0.07442"/>
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                        id="a35"
                        x3="-3.98689"
                        y3="-0.98479"
                        z3="0.65355"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.68188"
                        y3="-0.6288"
                        z3="1.00173"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.11688"
                        y3="2.62893"
                        z3="1.95446"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.0325"
                        y3="1.24784"
                        z3="2.56069"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.51635"
                        y3="-1.83973"
                        z3="-1.12955"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.14985"
                        y3="-0.21624"
                        z3="-1.41588"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.83968"
                        y3="1.08838"
                        z3="3.55354"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.90412"
                        y3="-0.20447"
                        z3="2.31017"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.85785"
                        y3="0.58997"
                        z3="-2.13641"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.51577"
                        y3="-0.71549"
                        z3="-3.17627"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.52732"
                        y3="1.1899"
                        z3="0.81713"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.99656"
                        y3="-2.31396"
                        z3="-2.08602"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.05154"
                        y3="4.92685"
                        z3="2.33456"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.63647"
                        y3="0.01252"
                        z3="-0.41399"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.9531"
                        y3="0.56991"
                        z3="-0.24917"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.62697"
                        y3="-5.62129"
                        z3="-1.60239"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.84431"
                        y3="5.51806"
                        z3="-0.17222"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.68292"
                        y3="-3.52703"
                        z3="-0.08442"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.95575"
                        y3="1.52719"
                        z3="-1.40845"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.41146"
                        y3="-7.02863"
                        z3="-1.21323"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.39184"
                        y3="3.95535"
                        z3="-1.37934"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.52657"
                        y3="-6.00108"
                        z3="-0.47006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <formula concise="C24H24N6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.29579999999964</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/C24H24N6O2/c31-23(21-15-27-17-9-3-5-11-19(17)29-21)25-13-7-1-2-8-14-26-24(32)22-16-28-18-10-4-6-12-20(18)30-22/h3-6,9-12,15-16,25-26H,1-2,7-8,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,31,32,29,30,11,12,27,28,25,26,13,14,21,22,23,24,19,20,17,18,15,16,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2,31.1,32.1/rA:56O1O1NNN2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s11;s4s12;s1s3;s2s4;s5s15;s6s16;s5;s6;s7s17;s8s18;s7s19;s8s20;s19;s20;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22501.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=000250447.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250447</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">15 16 13 15 45 14 16 46 17 19 18 20 21 23 22 24 10 11 33 34 12 35 36 13 37 38 14 39 40 41 42 43 44 17 18 21 22 23 25 24 26 47 48 27 28 29 49 30 50 31 51 32 52 31 53 32 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.2228 1.2284 1.4828 1.3779 1.0285 1.4833 1.3792 1.0197 1.3261 1.3926 1.3292 1.3884 1.3243 1.3938 1.3251 1.3922 1.534 1.5323 1.1137 1.1068 1.5343 1.1083 1.1079 1.5368 1.1097 1.108 1.5364 1.1078 1.1093 1.1184 1.113 1.1192 1.1133 1.5167 1.5129 1.4518 1.4508 1.4299 1.431 1.4315 1.4324 1.0996 1.1074 1.4302 1.4309 1.3721 1.0944 1.3712 1.0911 1.3724 1.0916 1.3717 1.0922 1.4279 1.0905 1.4291 1.0909 1.0906 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">13 13 15 14 14 16 17 18 21 22 10 10 10 11 11 33 9 9 9 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 3 3 3 11 11 41 4 4 4 12 12 43 1 1 3 2 2 4 5 5 15 6 6 16 5 5 23 6 6 24 7 7 17 8 8 18 7 7 19 8 8 20 19 19 29 20 20 30 23 23 31 24 24 32 25 25 31 26 26 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">3 3 3 4 4 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">15 45 45 16 46 46 19 20 23 24 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 11 41 42 41 42 42 12 43 44 43 44 44 3 17 17 4 18 18 15 21 21 16 22 22 23 25 25 24 26 26 17 47 47 18 48 48 19 27 27 20 28 28 29 49 49 30 50 50 31 51 51 32 52 52 31 53 53 32 54 54 29 55 55 30 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">120.606 117.0994 122.1905 120.7708 117.273 121.1541 117.2548 117.3738 117.6131 117.7446 112.7407 109.4918 109.9081 109.5477 109.1633 105.7495 112.8412 109.5252 109.8287 109.6839 108.9933 105.7201 113.8848 109.1628 110.0994 109.2751 108.648 105.4248 113.8561 109.0979 109.6017 110.0608 108.29 105.606 112.155 109.0473 108.2112 109.4926 110.6928 107.0955 112.5503 108.9196 107.9727 110.0648 110.202 106.9498 123.3636 120.4119 116.2197 122.3897 120.1755 117.3697 119.856 122.2829 117.7941 120.3041 122.197 117.4975 120.6 119.7718 119.6274 120.5931 119.778 119.6281 121.4736 118.8379 119.6859 121.3686 119.1168 119.5128 120.7492 119.6962 119.5533 120.7058 119.8203 119.4732 119.326 118.7254 121.9439 119.3663 118.4841 122.1496 119.4064 118.3592 122.2341 119.4409 118.3339 122.2246 121.0589 120.4696 118.4712 121.0069 120.614 118.3791 121.016 120.5396 118.4439 121.0842 120.5457 118.3701</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="145">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">15 15 15 45 45 45 13 13 45 45 16 16 16 46 46 46 14 14 46 46 19 19 17 17 20 20 18 18 23 23 21 21 24 24 22 22 11 11 11 33 33 33 34 34 34 10 10 10 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 1 1 3 3 2 2 4 4 5 5 15 15 6 6 16 16 5 5 25 25 5 5 23 23 6 6 26 26 6 6 24 24 7 7 19 19 8 8 20 20 19 19 49 49 20 20 50 50 23 23 51 51 24 24 52 52 25 25 53 53 26 26 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 19 19 18 18 20 20 21 21 23 23 22 22 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">11 41 42 11 41 42 1 17 1 17 12 43 44 12 43 44 2 18 2 18 15 21 23 25 16 22 24 26 17 47 19 27 18 48 20 28 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 3 41 42 3 41 42 3 41 42 4 43 44 4 43 44 4 43 44 5 21 5 21 6 22 6 22 7 47 7 47 8 48 8 48 7 27 7 27 29 49 29 49 8 28 8 28 30 50 30 50 31 51 31 51 32 52 32 52 31 53 31 53 32 54 32 54 29 55 29 55 30 56 30 56 27 55 27 55 28 56 28 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">106.6882 -14.7604 -130.9268 -69.6803 168.8711 52.7047 0.3333 -178.8665 176.5129 -2.6868 -101.0556 21.2903 137.0872 68.8041 -168.8499 -53.0531 -5.3456 177.5883 -174.8093 8.1247 -176.4731 0.4832 -1.5941 178.0684 179.0357 -0.5141 -0.5891 179.7396 -1.2153 178.1957 0.0868 -179.4899 -1.1511 178.3533 0.0494 -179.6395 176.8697 -60.64 55.0472 -60.9077 61.5825 177.2697 54.8408 177.331 -66.9818 66.9651 -170.6174 -55.3399 -55.226 67.1915 -177.5309 -170.5869 -48.1694 67.1081 59.1628 -177.4687 -62.2861 -63.2386 60.1299 175.3126 -178.5446 -55.1761 60.0065 69.1142 -169.6931 -51.8503 -53.2416 67.9511 -174.206 -167.7859 -46.5932 71.2496 64.4508 -57.247 -174.9648 -58.3924 179.9098 62.1919 -173.3745 64.9277 -52.7901 131.9206 -45.1708 -48.8544 134.0543 174.8025 -5.627 -8.0633 171.5072 0.9803 -178.4258 177.9964 -1.4097 1.4624 -178.04 -178.0993 2.3982 1.3672 -179.0556 -178.2958 1.2815 179.2678 -1.5042 -1.0664 178.1616 0.8622 -179.4479 -179.4661 0.2238 179.5187 -0.4849 -0.1558 179.8406 178.9624 -0.8276 -0.6193 179.5906 179.5284 -0.2212 -0.1643 -179.9139 0.1953 179.9902 -179.0069 0.788 0.0279 179.9857 -179.9683 -0.0106 -0.2576 -179.9956 179.5239 -0.214 0.0368 -179.8768 179.7763 -0.1374 0.4808 -179.7758 -179.3181 0.4252 0.0326 179.9481 -179.9261 -0.0106</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">314</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28920 NPrTT= 148984 LenC2= 23230 LenP2D= 69143.</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= 368 RedAO= T EigKep= 6.13D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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 18 out of a maximum of 314</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="304">2.41698 2.41497 2.78551 2.58811 1.95043 2.78644 2.58254 1.94052 2.55284 2.63663 2.55123 2.62111 2.53814 2.63523 2.54486 2.63277 2.92575 2.92667 2.08833 2.09724 2.92618 2.09293 2.09698 2.93053 2.09123 2.09823 2.93226 2.09549 2.09689 2.08661 2.09062 2.08580 2.08986 2.86178 2.84856 2.72823 2.71800 2.74208 2.70345 2.74654 2.70020 2.06643 2.07311 2.69719 2.69803 2.64227 2.06815 2.64007 2.06808 2.64129 2.06811 2.64144 2.06776 2.70564 2.07010 2.70889 2.06947 2.07004 2.06953 2.11040 2.07864 2.09408 2.14463 2.11706 2.02114 2.03540 2.03808 2.03081 2.03850 1.98465 1.91147 1.89921 1.89854 1.89601 1.87058 1.99616 1.91855 1.90269 1.89747 1.89114 1.85222 2.01381 1.91438 1.90941 1.88578 1.87212 1.86211 2.00436 1.91241 1.91046 1.90073 1.86922 1.86100 2.00626 1.86078 1.88608 1.89649 1.92465 1.88528 1.99268 1.86925 1.88282 1.91962 1.91151 1.88456 2.16765 2.07395 2.04144 2.16669 2.10536 2.01101 2.10394 2.13102 2.04580 2.06895 2.14322 2.07078 2.10862 2.09304 2.08141 2.10367 2.09153 2.08794 2.14312 2.06423 2.07584 2.12666 2.06688 2.08964 2.11594 2.07705 2.09013 2.11581 2.08420 2.08317 2.08941 2.08527 2.10817 2.09007 2.06495 2.12816 2.09212 2.05694 2.13408 2.09245 2.05939 2.13132 2.11122 2.08728 2.08467 2.10607 2.09367 2.08344 2.10167 2.09538 2.08609 2.10667 2.09352 2.08299 1.75093 -0.35169 -2.37460 -1.37893 2.80164 0.77873 -0.10950 3.01402 3.02026 -0.13941 -1.66615 0.46331 2.48807 1.50562 -2.64811 -0.62335 0.02560 -3.09889 3.13855 0.01406 -3.03507 0.02962 -0.05074 3.07451 3.10843 -0.00944 -0.01438 3.13742 -0.04189 3.09969 0.01947 -3.10967 -0.02247 3.12306 -0.00141 -3.13813 3.11792 -1.02530 0.99818 -1.03737 1.10260 3.12608 1.00222 -3.14100 -1.11752 1.11548 -3.03365 -0.99676 -1.01956 1.11449 -3.13181 -3.05021 -0.91616 1.12073 1.12918 -3.00859 -0.97357 -1.02220 1.12322 -3.12494 -3.02793 -0.88251 1.15252 1.15663 -3.04368 -0.98041 -0.99264 1.09023 -3.12968 -2.99422 -0.91135 1.15192 1.10667 -0.99490 -3.06339 -1.04500 3.13662 1.06813 -3.05122 1.13040 -0.93808 2.58740 -0.48094 -0.53713 2.67772 -3.09841 0.02047 0.02673 -3.13758 0.01822 -3.12336 3.08534 -0.05624 0.02965 -3.11594 -3.08820 0.04940 0.02761 -3.12653 -3.09775 0.03130 3.13460 -0.03478 -0.02308 3.09072 0.02069 -3.12578 -3.13109 0.00564 3.12871 -0.01055 -0.00278 3.14115 3.11268 -0.01761 -0.01665 3.13625 3.13204 -0.00347 -0.00478 -3.14028 0.00040 3.13668 -3.11304 0.02325 -0.00095 -3.14150 3.13823 -0.00233 -0.00620 -3.13668 3.12356 -0.00691 0.00109 -3.13889 3.13633 -0.00364 0.01469 -3.13796 -3.12161 0.00893 0.00185 -3.14135 -3.14078 -0.00079</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">0.000222 0.000034 0.008101 0.002506</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">-8.068435e-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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">15 16 13 15 45 14 16 46 17 19 18 20 21 23 22 24 10 11 33 34 12 35 36 13 37 38 14 39 40 41 42 43 44 17 18 21 22 23 25 24 26 47 48 27 28 29 49 30 50 31 51 32 52 31 53 32 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.2791 1.278 1.4741 1.3695 1.0322 1.4745 1.3666 1.0269 1.3509 1.3952 1.3501 1.387 1.3431 1.3945 1.3467 1.3932 1.5482 1.5487 1.1051 1.1098 1.5485 1.1075 1.1097 1.5507 1.1066 1.1103 1.5517 1.1089 1.1096 1.1042 1.1063 1.1037 1.1059 1.5143 1.5073 1.4437 1.4383 1.451 1.4306 1.4535 1.4289 1.0935 1.0971 1.4273 1.4277 1.3982 1.0944 1.3971 1.0944 1.3977 1.0944 1.3978 1.0942 1.4317 1.0954 1.4335 1.0951 1.0954 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">13 13 15 14 14 16 17 18 21 22 10 10 10 11 11 33 9 9 9 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 3 3 3 11 11 41 4 4 4 12 12 43 1 1 3 2 2 4 5 5 15 6 6 16 5 5 23 6 6 24 7 7 17 8 8 18 7 7 19 8 8 20 19 19 29 20 20 30 23 23 31 24 24 32 25 25 31 26 26 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">3 3 3 4 4 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">15 45 45 16 46 46 19 20 23 24 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 11 41 42 41 42 42 12 43 44 43 44 44 3 17 17 4 18 18 15 21 21 16 22 22 23 25 25 24 26 26 17 47 47 18 48 48 19 27 27 20 28 28 29 49 49 30 50 50 31 51 51 32 52 52 31 53 53 32 54 54 29 55 55 30 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">120.9122 119.1006 119.9846 122.8777 121.3057 115.7959 116.6162 116.7702 116.3571 116.7955 113.7029 109.5187 108.8218 108.7836 108.6286 107.1808 114.3799 109.9239 109.0099 108.7213 108.3492 106.1233 115.3926 109.6842 109.3969 108.054 107.2505 106.6943 114.8529 109.5649 109.4656 108.8935 107.1005 106.628 114.9473 106.6058 108.077 108.6576 110.276 108.0198 114.1726 107.1 107.879 109.9909 109.5134 107.9792 124.1982 118.8137 116.978 124.1396 120.6259 115.2288 120.5539 122.1014 117.2058 118.5349 122.8022 118.6495 120.8167 119.9223 119.2542 120.5317 119.8361 119.6296 122.7905 118.2702 118.9393 121.8462 118.4194 119.7339 121.2342 119.0055 119.7564 121.229 119.416 119.3544 119.7155 119.4793 120.7857 119.7525 118.3135 121.9339 119.8702 117.8539 122.2726 119.8901 117.9931 122.1158 120.9646 119.592 119.4427 120.6692 119.9583 119.3725 120.4152 120.057 119.5247 120.7035 119.9502 119.3462</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">15 15 15 45 45 45 13 13 45 45 16 16 16 46 46 46 14 14 46 46 19 19 17 17 20 20 18 18 23 23 21 21 24 24 22 22 11 11 11 33 33 33 34 34 34 10 10 10 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 1 1 3 3 2 2 4 4 5 5 15 15 6 6 16 16 5 5 25 25 5 5 23 23 6 6 26 26 6 6 24 24 7 7 19 19 8 8 20 20 19 19 49 49 20 20 50 50 23 23 51 51 24 24 52 52 25 25 53 53 26 26 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 19 19 18 18 20 20 21 21 23 23 22 22 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">11 41 42 11 41 42 1 17 1 17 12 43 44 12 43 44 2 18 2 18 15 21 23 25 16 22 24 26 17 47 19 27 18 48 20 28 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 3 41 42 3 41 42 3 41 42 4 43 44 4 43 44 4 43 44 5 21 5 21 6 22 6 22 7 47 7 47 8 48 8 48 7 27 7 27 29 49 29 49 8 28 8 28 30 50 30 50 31 51 31 51 32 52 32 52 31 53 31 53 32 54 32 54 29 55 29 55 30 56 30 56 27 55 27 55 28 56 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">100.4537 -20.005 -135.912 -78.9595 160.5818 44.6748 -6.246 172.5765 173.1621 -8.0154 -95.4382 26.5769 142.59 86.2854 -151.6995 -35.6863 1.48 -177.6534 179.8443 0.7109 -173.9044 1.6918 -2.9045 176.1451 178.1013 -0.5474 -0.8186 179.7703 -2.4017 177.6016 1.1147 -178.1649 -1.2974 178.942 -0.072 -179.7948 178.6387 -58.7395 57.1923 -59.4416 63.1803 179.1121 57.426 -179.9522 -64.0203 63.8709 -173.8424 -57.1365 -58.4555 63.8313 -179.4628 -174.8087 -52.5219 64.184 64.7598 -172.3291 -55.732 -58.5127 64.3984 -179.0045 -173.4312 -50.5201 66.077 66.3157 -174.3601 -56.1429 -56.8383 62.4859 -179.2969 -171.5208 -52.1966 66.0206 63.3466 -57.0677 -175.5835 -59.9239 179.6617 61.146 -174.8681 64.7176 -53.7982 148.0929 -27.713 -30.7956 153.3986 -177.5108 1.195 1.6557 -179.6386 1.0486 -178.9548 176.7848 -3.2186 1.7078 -178.5346 -176.9394 2.8181 1.5825 -179.1433 -177.4733 1.8009 179.6014 -1.9905 -1.3342 177.0739 1.1785 -179.0986 -179.4091 0.3138 179.2681 -0.6046 -0.1484 179.9789 178.3372 -1.0144 -0.9532 179.6953 179.4569 -0.1918 -0.2711 -179.9199 0.0309 179.7197 -178.356 1.3328 -0.0599 -180.0006 179.8081 -0.1326 -0.3602 -179.7165 178.9617 -0.3946 0.0649 -179.8448 179.6988 -0.2109 0.8417 -179.7986 -178.8475 0.5122 0.1048 -179.9849 -179.9542</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-1.067266"
                                 y3="2.690891"
                                 z3="3.621027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.736182"
                                 y3="0.426474"
                                 z3="-1.027806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.687084"
                                 y3="1.447071"
                                 z3="1.800029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.922353"
                                 y3="-1.309859"
                                 z3="-1.924727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.120417"
                                 y3="1.992991"
                                 z3="1.052183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.743143"
                                 y3="-2.988825"
                                 z3="-1.288194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.663858"
                                 y3="4.790683"
                                 z3="1.14859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.692844"
                                 y3="-1.802522"
                                 z3="-0.407415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.503108"
                                 y3="1.115462"
                                 z3="0.452488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.848203"
                                 y3="-0.373223"
                                 z3="0.318328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.189913"
                                 y3="1.523133"
                                 z3="1.895927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.23655"
                                 y3="-0.767961"
                                 z3="-1.112514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.900521"
                                 y3="0.899362"
                                 z3="2.452874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.139421"
                                 y3="-0.493099"
                                 z3="-2.15243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.862943"
                                 y3="2.322601"
                                 z3="2.473008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.810362"
                                 y3="-0.765002"
                                 z3="-1.317425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.335586"
                                 y3="2.841618"
                                 z3="1.702029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.632086"
                                 y3="-1.681866"
                                 z3="-1.072744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.247288"
                                 y3="2.518749"
                                 z3="0.425165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.38193"
                                 y3="-3.770702"
                                 z3="-1.063583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.614112"
                                 y3="4.265254"
                                 z3="1.761624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.602814"
                                 y3="-1.076796"
                                 z3="-0.610285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.511789"
                                 y3="3.923545"
                                 z3="0.461759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.608798"
                                 y3="-3.174319"
                                 z3="-0.629647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.153569"
                                 y3="1.645763"
                                 z3="-0.256264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.318207"
                                 y3="-5.186064"
                                 z3="-1.274181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.664834"
                                 y3="4.441908"
                                 z3="-0.206977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.756956"
                                 y3="-4.001291"
                                 z3="-0.416813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.252899"
                                 y3="2.175256"
                                 z3="-0.8838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.437204"
                                 y3="-5.94893"
                                 z3="-1.05933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.507343"
                                 y3="3.580117"
                                 z3="-0.863403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.662752"
                                 y3="-5.353236"
                                 z3="-0.628786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.632839"
                                 y3="1.355413"
                                 z3="-0.19966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.340891"
                                 y3="1.732112"
                                 z3="0.074423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.986886"
                                 y3="-0.984787"
                                 z3="0.653551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.681877"
                                 y3="-0.628803"
                                 z3="1.00173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.116875"
                                 y3="2.628927"
                                 z3="1.954463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.032504"
                                 y3="1.247844"
                                 z3="2.560693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.516355"
                                 y3="-1.83973"
                                 z3="-1.129552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.149846"
                                 y3="-0.216244"
                                 z3="-1.415884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.839684"
                                 y3="1.088385"
                                 z3="3.553537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.904115"
                                 y3="-0.204465"
                                 z3="2.310167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.857853"
                                 y3="0.589968"
                                 z3="-2.136413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.51577"
                                 y3="-0.715491"
                                 z3="-3.176267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.527322"
                                 y3="1.189899"
                                 z3="0.81713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.996558"
                                 y3="-2.313963"
                                 z3="-2.08602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.051542"
                                 y3="4.926851"
                                 z3="2.334556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.636471"
                                 y3="0.012519"
                                 z3="-0.413992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.953097"
                                 y3="0.569912"
                                 z3="-0.249166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.62697"
                                 y3="-5.621286"
                                 z3="-1.602393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.844312"
                                 y3="5.518056"
                                 z3="-0.172219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.682924"
                                 y3="-3.527033"
                                 z3="-0.084419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.95575"
                                 y3="1.527191"
                                 z3="-1.40845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.411456"
                                 y3="-7.028628"
                                 z3="-1.213228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.391845"
                                 y3="3.955347"
                                 z3="-1.379335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.526566"
                                 y3="-6.001075"
                                 z3="-0.470059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C24H24N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.29579999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H24N6O2/c31-23(21-15-27-17-9-3-5-11-19(17)29-21)25-13-7-1-2-8-14-26-24(32)22-16-28-18-10-4-6-12-20(18)30-22/h3-6,9-12,15-16,25-26H,1-2,7-8,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,31,32,29,30,11,12,27,28,25,26,13,14,21,22,23,24,19,20,17,18,15,16,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2,31.1,32.1/rA:56O1O1NNN2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s11;s4s12;s1s3;s2s4;s5s15;s6s16;s5;s6;s7s17;s8s18;s7s19;s8s20;s19;s20;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1349994 0.1072265 0.0687818</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.12361 -0.09911 -0.08622 -0.06254 -0.04908 -0.02994 -0.02514 -0.00057 0.04070 0.04296 0.06042 0.07946 0.08246 0.09081 0.09421 0.10039 0.10221 0.10700 0.10855 0.11743 0.11771 0.12041 0.12429 0.12530 0.13118 0.13242 0.13795 0.13899 0.14019 0.14625 0.14888 0.15012 0.15434 0.15773 0.16221 0.17132 0.17309 0.17930 0.17993 0.18870 0.19136 0.19379 0.19687 0.20544 0.21430 0.21601 0.21890 0.22243 0.22449 0.22656 0.23265 0.23458 0.24016 0.24432 0.24760 0.25223 0.25485 0.25715 0.25846 0.26377 0.26694 0.27190 0.27990 0.28529 0.28767 0.29272 0.29837 0.29904 0.30083 0.30446 0.30885 0.31205 0.31341 0.31848 0.32272 0.32488 0.32628 0.33260 0.33352 0.33498 0.34030 0.34229 0.34794 0.35096 0.35803 0.35888 0.35976 0.36488 0.36735 0.36931 0.37168 0.37803 0.38103 0.38469 0.39105 0.39233 0.39477 0.39734 0.40010 0.40641 0.41203 0.41421 0.41881 0.42892 0.43272 0.43828 0.43973 0.44409 0.44758 0.45150 0.45494 0.45877 0.46293 0.47237 0.47958 0.48326 0.49430 0.49738 0.50297 0.51209 0.51596 0.52241 0.53470 0.53535 0.53860 0.54249 0.55329 0.56335 0.56906 0.57367 0.58034 0.58851 0.59490 0.60009 0.60353 0.61406 0.61658 0.62694 0.63212 0.63567 0.64301 0.64934 0.65019 0.66723 0.67233 0.67796 0.68522 0.69058 0.69648 0.70311 0.71541 0.72420 0.73332 0.74473 0.76156 0.77802 0.78526 0.80656 0.81399 0.82908 0.84379 0.84866 0.86197 0.87295 0.88648 0.89358 0.89913 0.90782 0.91090 0.92533 0.93364 0.93951 0.94098 0.94383 0.96387 0.97565 0.97719 0.98495 0.99333 0.99821 1.01023 1.02376 1.03350 1.04478 1.05595 1.06541 1.07354 1.08566 1.09362 1.09883 1.11537 1.12000 1.13108 1.13311 1.14255 1.14987 1.15728 1.17036 1.18293 1.19169 1.21427 1.22736 1.22945 1.25163 1.27328 1.28091 1.29846 1.31935 1.33957 1.36957 1.39129 1.40232 1.44499 1.44954 1.46112 1.47355 1.47789 1.50353 1.52993 1.54091 1.57780 1.71461 1.76085 22.26746 22.28198 22.37639 22.40742 22.48378 22.52370 22.54002 22.54448 22.54530 22.56493 22.58062 22.58347 22.60999 22.63768 22.63954 22.64743 22.64938 22.65380 22.66775 22.67524 22.68547 22.69355 22.75561 22.78515 31.49974 31.51774 31.53264 31.53752 31.54581 31.56737 41.57104 41.57496</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.615789"
                                 y3="-1.759284"
                                 z3="-0.956888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.170218"
                                 y3="2.49137"
                                 z3="0.439311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.495511"
                                 y3="-3.78094"
                                 z3="-1.290306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.661497"
                                 y3="4.493687"
                                 z3="1.553627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.553712"
                                 y3="-1.198246"
                                 z3="-0.335527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.615638"
                                 y3="3.872268"
                                 z3="0.455046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.687883"
                                 y3="-3.206923"
                                 z3="-0.689227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.033262"
                                 y3="1.48449"
                                 z3="-0.097245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.520012"
                                 y3="-5.130924"
                                 z3="-1.757897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.886803"
                                 y3="4.212898"
                                 z3="-0.097423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.869273"
                                 y3="-4.001379"
                                 z3="-0.581701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.277458"
                                 y3="1.846242"
                                 z3="-0.622766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.689371"
                                 y3="-5.885632"
                                 z3="-1.636301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.703935"
                                 y3="3.212941"
                                 z3="-0.632205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.867314"
                                 y3="-5.319184"
                                 z3="-1.04774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.911318"
                                 y3="1.455469"
                                 z3="-0.207451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.650112"
                                 y3="1.637191"
                                 z3="0.140414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.958283"
                                 y3="-0.862875"
                                 z3="0.831775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.679546"
                                 y3="-0.656093"
                                 z3="1.199326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.37207"
                                 y3="2.840921"
                                 z3="1.859703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.165937"
                                 y3="1.440914"
                                 z3="2.616797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.497742"
                                 y3="-2.03322"
                                 z3="-0.80596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.176474"
                                 y3="-0.459723"
                                 z3="-1.28396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.935635"
                                 y3="1.658857"
                                 z3="3.524795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.973891"
                                 y3="0.168798"
                                 z3="2.536226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.919697"
                                 y3="0.283132"
                                 z3="-2.122273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.553982"
                                 y3="-1.158129"
                                 z3="-2.968024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.542253"
                                 y3="1.273355"
                                 z3="0.899084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.777916"
                                 y3="-2.478731"
                                 z3="-1.972854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.03899"
                                 y3="5.251636"
                                 z3="2.037128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.526168"
                                 y3="-0.170772"
                                 z3="0.04808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.721367"
                                 y3="0.435926"
                                 z3="-0.067134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.389875"
                                 y3="-5.541454"
                                 z3="-2.206488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.189464"
                                 y3="5.264341"
                                 z3="-0.07373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.753588"
                                 y3="-3.547428"
                                 z3="-0.124304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.938656"
                                 y3="1.07302"
                                 z3="-1.02891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.7119"
                                 y3="-6.920601"
                                 z3="-1.99353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.6821"
                                 y3="3.470305"
                                 z3="-1.052794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.772192"
                                 y3="-5.930273"
                                 z3="-0.963438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C24H24N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.29579999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H24N6O2/c31-23(21-15-27-17-9-3-5-11-19(17)29-21)25-13-7-1-2-8-14-26-24(32)22-16-28-18-10-4-6-12-20(18)30-22/h3-6,9-12,15-16,25-26H,1-2,7-8,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,31,32,29,30,11,12,27,28,25,26,13,14,21,22,23,24,19,20,17,18,15,16,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2,31.1,32.1/rA:56O1O1NNN2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s11;s4s12;s1s3;s2s4;s5s15;s6s16;s5;s6;s7s17;s8s18;s7s19;s8s20;s19;s20;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1325333 0.1072895 0.0648911</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= 356 357 357 357 357 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28920 NPrTT= 148984 LenC2= 23043 LenP2D= 68482.</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= 368 RedAO= T EigKep= 6.29D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 357 357 357 357 357 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1405.60756568481</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1405.64244167696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034875992154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1404.10826244654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.534179230422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1405.88154869339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.773286246843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1405.84416054754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037388145847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1405.98029270458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136132157046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.06550513398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085212429398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10161085677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036105722793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10425297615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002642119374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10481111594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000558139789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10486430212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053186186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10487815826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013856140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10500061363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122455370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10499098330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009630331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10500644486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015461562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10502824611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021801246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10503160231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003356200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10503172395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10503173524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10503173575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10503173574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.10503173582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</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">-1406.10503174</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.400187535589e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.391757276213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.527190296468e+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=      429350 IEndB=      429350 NGot=   939524096 MDV=   939247179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247179 LenY=   939111314</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">-4.99049608e-01 -2.71402620e+00 -2.10835050e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.009409781 0.025965358 0.067068014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006878019 0.065872096 0.019122332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005828395 -0.004313310 0.002182052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004940935 0.007530030 0.002638711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007996777 -0.012810109 -0.011028447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005875130 -0.014691283 -0.004800031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011429729 0.012573562 -0.006847855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017388589 -0.004937092 0.004095673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002149869 0.005196061 -0.004775036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235656 -0.001616703 0.001766156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004083064 0.007824569 0.003660857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007546749 -0.004408767 0.000183264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006008819 -0.002281685 0.007403017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003384068 0.004526654 -0.010348776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008180354 -0.023126875 -0.061009356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005268914 -0.061577001 -0.020493735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013406365 0.012155479 0.008041271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002592473 0.014305926 0.003393177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079229 -0.008944415 0.000010469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009004804 -0.006112016 -0.003335791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010043099 -0.009467886 0.008678333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016451298 0.013418833 -0.003049281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001711922 0.008844969 0.000646010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008096757 0.003939937 0.002912364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017753843 -0.009162387 0.009568100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016234588 0.013482619 -0.002731341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013824872 0.012221259 0.010425543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000270135 0.021665055 0.002936394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015863996 0.004508361 -0.009237025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013730013 -0.013689876 0.002106389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013530649 -0.009075378 -0.010125071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002385262 -0.019557848 -0.002042441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003915757 -0.000443198 0.004435640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002882180 -0.000455478 -0.000070046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425216 -0.000923812 -0.001246280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000813594 0.000460320 0.000334995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002504289 -0.001551043 0.001460601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001095061 -0.002170255 0.000157264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000465467 -0.001614935 -0.001739664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000837805 0.001311697 -0.000424730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003690479 0.000362706 -0.010096846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000346416 0.003606723 0.001069199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000749433 -0.011867417 -0.000388548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000993006 0.000085429 0.003726550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004444997 0.001336997 -0.000810374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007573699 -0.003890085 0.000501227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002073208 -0.001885960 -0.001923480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000252095 -0.008300204 -0.000149764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000246111 -0.000997075 0.000391483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002153815 -0.000124114 -0.000684944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000446707 0.001905242 0.000725389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633717 0.001421632 0.000435155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001604161 -0.002817440 -0.001380865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001020284 -0.002905782 -0.000691290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002615779 0.002072274 -0.001310497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002666525 -0.000874362 0.000665882</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067068014</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012480613</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">-1406.12405147876</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12409598879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044510038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12409432632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001662470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12409646442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002138099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12409654168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12409657102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12409657253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12409657269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12409657270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12409657279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</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">-1406.12409657</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.399329864469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.339372159624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.501547041077e+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=      429350 IEndB=      429350 NGot=   939524096 MDV=   939247179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247179 LenY=   939111314</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>
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                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.29579999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H24N6O2/c31-23(21-15-27-17-9-3-5-11-19(17)29-21)25-13-7-1-2-8-14-26-24(32)22-16-28-18-10-4-6-12-20(18)30-22/h3-6,9-12,15-16,25-26H,1-2,7-8,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,31,32,29,30,11,12,27,28,25,26,13,14,21,22,23,24,19,20,17,18,15,16,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2,31.1,32.1/rA:56O1O1NNN2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s11;s4s12;s1s3;s2s4;s5s15;s6s16;s5;s6;s7s17;s8s18;s7s19;s8s20;s19;s20;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250447</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H24N6O2)]</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="-1.44972"
                        y3="3.54601"
                        z3="3.22401"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.82139"
                        y3="0.33018"
                        z3="-0.73633"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.82545"
                        y3="1.75057"
                        z3="1.76938"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.90806"
                        y3="-1.49398"
                        z3="-1.71239"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.92427"
                        y3="2.13628"
                        z3="0.95721"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.6598"
                        y3="-3.02524"
                        z3="-1.42397"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.83014"
                        y3="4.87908"
                        z3="1.01535"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.69742"
                        y3="-1.89838"
                        z3="-0.2112"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.71126"
                        y3="1.16536"
                        z3="0.49764"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.88606"
                        y3="-0.37285"
                        z3="0.47717"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.37285"
                        y3="1.73492"
                        z3="1.89749"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.2575"
                        y3="-0.95557"
                        z3="-0.90858"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.01758"
                        y3="1.27345"
                        z3="2.49331"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.16854"
                        y3="-0.78532"
                        z3="-2.00083"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.10341"
                        y3="2.8192"
                        z3="2.2301"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.83517"
                        y3="-0.88849"
                        z3="-1.12089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.19776"
                        y3="3.12694"
                        z3="1.51918"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.61579"
                        y3="-1.75928"
                        z3="-0.95689"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.17022"
                        y3="2.49137"
                        z3="0.43931"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.49551"
                        y3="-3.78094"
                        z3="-1.29031"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.6615"
                        y3="4.49369"
                        z3="1.55363"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.55371"
                        y3="-1.19825"
                        z3="-0.33553"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.61564"
                        y3="3.87227"
                        z3="0.45505"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.68788"
                        y3="-3.20692"
                        z3="-0.68923"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.03326"
                        y3="1.48449"
                        z3="-0.09725"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.52001"
                        y3="-5.13092"
                        z3="-1.7579"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.8868"
                        y3="4.2129"
                        z3="-0.09742"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.86927"
                        y3="-4.00138"
                        z3="-0.5817"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.27746"
                        y3="1.84624"
                        z3="-0.62277"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.68937"
                        y3="-5.88563"
                        z3="-1.6363"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.70394"
                        y3="3.21294"
                        z3="-0.63221"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.86731"
                        y3="-5.31918"
                        z3="-1.04774"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.91132"
                        y3="1.45547"
                        z3="-0.20745"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.65011"
                        y3="1.63719"
                        z3="0.14041"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.95828"
                        y3="-0.86288"
                        z3="0.83178"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.67955"
                        y3="-0.65609"
                        z3="1.19933"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.37207"
                        y3="2.84092"
                        z3="1.8597"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.16594"
                        y3="1.44091"
                        z3="2.6168"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.49774"
                        y3="-2.03322"
                        z3="-0.80596"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.17647"
                        y3="-0.45972"
                        z3="-1.28396"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.93564"
                        y3="1.65886"
                        z3="3.5248"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.97389"
                        y3="0.1688"
                        z3="2.53623"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.9197"
                        y3="0.28313"
                        z3="-2.12227"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.55398"
                        y3="-1.15813"
                        z3="-2.96802"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.54225"
                        y3="1.27336"
                        z3="0.89908"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.77792"
                        y3="-2.47873"
                        z3="-1.97285"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.03899"
                        y3="5.25164"
                        z3="2.03713"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.52617"
                        y3="-0.17077"
                        z3="0.04808"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.72137"
                        y3="0.43593"
                        z3="-0.06713"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.38988"
                        y3="-5.54145"
                        z3="-2.20649"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.18946"
                        y3="5.26434"
                        z3="-0.07373"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.75359"
                        y3="-3.54743"
                        z3="-0.1243"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.93866"
                        y3="1.07302"
                        z3="-1.02891"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.7119"
                        y3="-6.9206"
                        z3="-1.99353"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.6821"
                        y3="3.47031"
                        z3="-1.05279"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.77219"
                        y3="-5.93027"
                        z3="-0.96344"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <formula concise="C24H24N6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.29579999999964</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/C24H24N6O2/c31-23(21-15-27-17-9-3-5-11-19(17)29-21)25-13-7-1-2-8-14-26-24(32)22-16-28-18-10-4-6-12-20(18)30-22/h3-6,9-12,15-16,25-26H,1-2,7-8,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,31,32,29,30,11,12,27,28,25,26,13,14,21,22,23,24,19,20,17,18,15,16,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2,31.1,32.1/rA:56O1O1NNN2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s11;s4s12;s1s3;s2s4;s5s15;s6s16;s5;s6;s7s17;s8s18;s7s19;s8s20;s19;s20;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23701.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=000250447-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250447</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000511 0.000079 0.082105 0.023086</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.273298e-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">3032.3711366102</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">864</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H24N6O2</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="-4.141603"
                                 y3="1.72369"
                                 z3="-1.744267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.21045"
                                 y3="1.500868"
                                 z3="0.934154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.94584"
                                 y3="1.853161"
                                 z3="-0.942648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.332446"
                                 y3="2.389686"
                                 z3="1.344312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.258664"
                                 y3="-0.952765"
                                 z3="-0.311582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.504707"
                                 y3="0.126409"
                                 z3="0.351325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.931824"
                                 y3="-1.728565"
                                 z3="0.462582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.862809"
                                 y3="-2.025818"
                                 z3="-0.633139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.753522"
                                 y3="4.546245"
                                 z3="0.327526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.715611"
                                 y3="4.652001"
                                 z3="-0.149457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.773853"
                                 y3="4.395431"
                                 z3="-0.827765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.746311"
                                 y3="4.836667"
                                 z3="0.991328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.639838"
                                 y3="3.099205"
                                 z3="-1.66834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.857759"
                                 y3="3.637645"
                                 z3="1.969982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.159341"
                                 y3="1.234913"
                                 z3="-1.086795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.485008"
                                 y3="1.418568"
                                 z3="0.890033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.318585"
                                 y3="-0.125064"
                                 z3="-0.44005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.15628"
                                 y3="0.190204"
                                 z3="0.330941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.521267"
                                 y3="-2.233746"
                                 z3="0.175083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.082497"
                                 y3="-1.036957"
                                 z3="-0.134904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.65338"
                                 y3="-0.523259"
                                 z3="-0.060586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.333402"
                                 y3="-0.875253"
                                 z3="-0.17528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.861845"
                                 y3="-2.615313"
                                 z3="0.578547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.252235"
                                 y3="-2.126891"
                                 z3="-0.61993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.465049"
                                 y3="-3.19473"
                                 z3="0.261432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.504881"
                                 y3="-1.172373"
                                 z3="-0.148507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.1015"
                                 y3="-3.925901"
                                 z3="1.09044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.873028"
                                 y3="-3.320795"
                                 z3="-1.09702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.731296"
                                 y3="-4.474559"
                                 z3="0.757629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.084579"
                                 y3="-2.35103"
                                 z3="-0.624414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.048793"
                                 y3="-4.840822"
                                 z3="1.181763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.266665"
                                 y3="-3.428404"
                                 z3="-1.098858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.858891"
                                 y3="3.683649"
                                 z3="1.010199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.007811"
                                 y3="5.457038"
                                 z3="0.908448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.98876"
                                 y3="3.751128"
                                 z3="-0.732944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.808434"
                                 y3="5.510444"
                                 z3="-0.846463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.803273"
                                 y3="4.437317"
                                 z3="-0.423768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.669999"
                                 y3="5.252688"
                                 z3="-1.525719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.746561"
                                 y3="5.041085"
                                 z3="0.558552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.473787"
                                 y3="5.726662"
                                 z3="1.595414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.346307"
                                 y3="3.15277"
                                 z3="-2.515244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.616846"
                                 y3="3.013828"
                                 z3="-2.080887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.871656"
                                 y3="3.422138"
                                 z3="2.416544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.555075"
                                 y3="3.893219"
                                 z3="2.789409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.234122"
                                 y3="1.451821"
                                 z3="-0.311997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.334889"
                                 y3="2.188741"
                                 z3="1.248173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.476603"
                                 y3="0.182325"
                                 z3="-0.202819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.242461"
                                 y3="-0.760173"
                                 z3="-0.190094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.462903"
                                 y3="-2.92629"
                                 z3="-0.086871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.109251"
                                 y3="-0.338327"
                                 z3="0.221314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.123218"
                                 y3="-4.178873"
                                 z3="1.3901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.226882"
                                 y3="-4.126604"
                                 z3="-1.458218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.92199"
                                 y3="-5.210304"
                                 z3="0.818554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.174352"
                                 y3="-2.45842"
                                 z3="-0.636369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.230216"
                                 y3="-5.849004"
                                 z3="1.569825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.743953"
                                 y3="-4.342753"
                                 z3="-1.466965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C24H24N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.29579999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H24N6O2/c31-23(21-15-27-17-9-3-5-11-19(17)29-21)25-13-7-1-2-8-14-26-24(32)22-16-28-18-10-4-6-12-20(18)30-22/h3-6,9-12,15-16,25-26H,1-2,7-8,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,31,32,29,30,11,12,27,28,25,26,13,14,21,22,23,24,19,20,17,18,15,16,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2,31.1,32.1/rA:56O1O1NNN2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s11;s4s12;s1s3;s2s4;s5s15;s6s16;s5;s6;s7s17;s8s18;s7s19;s8s20;s19;s20;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1325333 0.1072895 0.0648911</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= 28920 NPrTT= 148984 LenC2= 23043 LenP2D= 68482.</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= 368 RedAO= T EigKep= 6.29D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 354 355 357 357 357 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1405.63819113569</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1405.64992796708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011736831384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1404.10895235847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.540975608611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1405.87963644616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.770684087695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1405.80075908449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078877361670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.02563605837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224876973880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.11774050678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092104448404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12112275583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003382249052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12343772974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002314973913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12367129764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233567898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12371737035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046072710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12378994615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072575800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12388552907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095582925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12390474861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019219533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12408086741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176118799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12409954216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018674757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12407644837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023093796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12410293561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026487239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12410413945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001203838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12410415068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12410415167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12410415173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.12410415179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1406.12410415</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.399329844624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.339372040386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.501546955001e+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=      429958 IEndB=      429958 NGot=   939524096 MDV=   939246571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939246571 LenY=   939110706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523164 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= 650000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.88D-14 1.00D-09 XBig12= 9.67D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.88D-14 1.00D-09 XBig12= 3.81D+02 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.88D-14 1.00D-09 XBig12= 1.57D+00 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.88D-14 1.00D-09 XBig12= 1.35D-03 2.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.88D-14 1.00D-09 XBig12= 2.53D-07 3.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.88D-14 1.00D-09 XBig12= 3.78D-11 4.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.88D-14 1.00D-09 XBig12= 8.69D-15 4.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 811 with 171 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 328.29 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">386.514 -36.777 415.491 -9.073 -3.264 182.877</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">794.394 -99.136 780.346 -10.033 -9.505 328.626</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">PT13885.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T15:53:53.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.75393 -18.71895 -14.04572 -14.04351 -14.03655 -14.01877 -14.01207 -14.00434 -10.02229 -9.98717 -9.97941 -9.97682 -9.97376 -9.96039 -9.95420 -9.95179 -9.94922 -9.94534 -9.94175 -9.94136 -9.94078 -9.93805 -9.93574 -9.91915 -9.91809 -9.91699 -9.91344 -9.91144 -9.90592 -9.89218 -9.88528 -9.88130 -0.96728 -0.93063 -0.92626 -0.89911 -0.86876 -0.85468 -0.83730 -0.82239 -0.80192 -0.77807 -0.73409 -0.72128 -0.70955 -0.70194 -0.69068 -0.68513 -0.65476 -0.63768 -0.62149 -0.61244 -0.59945 -0.58580 -0.57296 -0.55746 -0.54916 -0.54305 -0.52735 -0.51760 -0.50965 -0.49728 -0.49432 -0.48640 -0.48468 -0.46244 -0.45234 -0.43719 -0.43423 -0.42998 -0.42436 -0.41609 -0.41523 -0.41337 -0.40740 -0.40160 -0.40071 -0.39318 -0.39102 -0.38216 -0.37979 -0.37778 -0.36841 -0.36584 -0.35217 -0.34838 -0.34564 -0.34154 -0.33652 -0.33193 -0.32678 -0.32358 -0.32230 -0.32003 -0.31340 -0.30995 -0.30634 -0.29935 -0.27868 -0.27799 -0.27744 -0.27056 -0.26055 -0.25158 -0.24609 -0.23753 -0.23708 -0.23348 -0.22167 -0.21576 -0.20541 -0.19865 -0.18455</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.13267 -0.10449 -0.09247 -0.06576 -0.05524 -0.03354 -0.03169 -0.00535 0.03402 0.04914 0.06115 0.07592 0.08309 0.08962 0.09630 0.09810 0.10030 0.10490 0.11071 0.11106 0.11617 0.11819 0.12023 0.12141 0.12673 0.13038 0.13482 0.13959 0.14407 0.14823 0.14905 0.15267 0.15573 0.16145 0.16269 0.16970 0.17468 0.17711 0.17983 0.18657 0.19103 0.19502 0.19820 0.20056 0.21099 0.21468 0.21482 0.21757 0.22472 0.22808 0.22904 0.23260 0.23650 0.24039 0.24274 0.24906 0.25117 0.25644 0.25850 0.26124 0.26752 0.27323 0.27705 0.28196 0.28770 0.29187 0.29636 0.29812 0.30179 0.30395 0.30433 0.31060 0.31408 0.31715 0.31881 0.31989 0.32257 0.32579 0.33193 0.33336 0.33801 0.34198 0.34397 0.34996 0.35171 0.35325 0.35760 0.35898 0.36265 0.36586 0.37271 0.37300 0.37781 0.38215 0.38468 0.38692 0.39376 0.39529 0.39827 0.40256 0.40567 0.40732 0.41003 0.42480 0.42697 0.42992 0.43255 0.43402 0.44208 0.44784 0.44822 0.45299 0.45687 0.46087 0.47355 0.47589 0.48001 0.48946 0.49489 0.50312 0.50451 0.51311 0.51809 0.52740 0.52938 0.53827 0.55056 0.55718 0.56519 0.56802 0.57653 0.58306 0.58737 0.59227 0.60184 0.60486 0.60699 0.61248 0.62528 0.63242 0.63560 0.64811 0.65303 0.65809 0.66823 0.67681 0.68432 0.68774 0.68931 0.71099 0.72244 0.72580 0.73464 0.74137 0.75214 0.75876 0.78061 0.80204 0.80787 0.82060 0.83537 0.84996 0.86033 0.87956 0.88715 0.88952 0.89490 0.89998 0.91274 0.92169 0.93138 0.93573 0.93772 0.95749 0.96065 0.96648 0.97424 0.98304 0.99430 1.00048 1.01620 1.01815 1.03037 1.04033 1.06680 1.07549 1.08177 1.08877 1.09943 1.10242 1.11474 1.12424 1.12938 1.13495 1.13802 1.15358 1.15797 1.16390 1.17877 1.18641 1.20732 1.22260 1.23370 1.25840 1.27088 1.28513 1.30439 1.32164 1.34073 1.38863 1.39411 1.42533 1.44259 1.44345 1.46287 1.47569 1.47932 1.51017 1.52430 1.55163 1.57623 1.70968 1.76494 22.26224 22.28363 22.36473 22.39393 22.48684 22.51650 22.53769 22.54294 22.54603 22.56791 22.57498 22.57967 22.60822 22.62046 22.63845 22.64187 22.64524 22.65327 22.66124 22.67073 22.67534 22.68340 22.73589 22.77200 31.48997 31.52602 31.53112 31.53793 31.53989 31.56365 41.57168 41.57726</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.279937 -0.311625 -0.371317 -0.349662 -0.033976 -0.048339 -0.007776 -0.023846 -0.390379 -0.376132 -0.376164 -0.367868 -0.397998 -0.403124 0.139771 0.195275 0.055043 0.047563 0.064676 0.086575 -0.394299 -0.376897 0.073080 0.062650 -0.302535 -0.340249 -0.319705 -0.311186 -0.250098 -0.213369 -0.216847 -0.213493 0.244982 0.191763 0.211584 0.200732 0.229897 0.185565 0.201389 0.198121 0.246871 0.211461 0.250878 0.219397 0.390998 0.334803 0.281397 0.324690 0.289197 0.261755 0.261558 0.266137 0.233691 0.240394 0.234021 0.240909</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O 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 C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.279937 -0.311625 0.019681 -0.014859 -0.033976 -0.048339 -0.007776 -0.023846 0.046366 0.036184 0.039298 0.031642 0.060334 0.067151 0.139771 0.195275 0.055043 0.047563 0.064676 0.086575 -0.112901 -0.052207 0.073080 0.062650 -0.013339 -0.078494 -0.058147 -0.045050 -0.016406 0.027025 0.017173 0.027415</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.99815851e+00 -2.68317419e-01 8.77722003e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.86514127e+02 -3.67771480e+01 4.15491054e+02 -9.07259557e+00 -3.26422552e+00 1.82877167e+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">-5.6162 -3.0301 -0.0006 -0.0005 0.0007 1.6571 15.9732 21.9902 29.3528</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="162">15.8680 21.9420 29.3429 34.2532 46.8059 60.2366 61.3935 81.7679 86.0973 95.0626 106.9924 114.4565 132.9684 162.0578 171.6431 179.2357 187.7045 216.1105 224.9842 252.5955 267.2747 276.0844 282.4378 302.6513 316.6253 341.1602 352.8501 374.4072 405.5944 412.9385 424.5833 457.0446 467.6111 490.7935 491.3750 494.0890 495.3503 521.5272 522.4850 537.9631 546.1355 580.4146 584.4020 606.9652 610.1668 633.7019 646.7914 704.7802 716.8884 735.2123 740.3746 743.4027 744.9786 756.3464 768.2736 779.3892 780.4137 788.6012 796.2979 807.4183 811.3580 821.2288 850.3953 871.2979 877.4198 889.5427 891.4139 894.1302 931.3484 933.7817 950.6982 969.2698 972.3601 978.0167 979.7800 991.8018 1003.1892 1004.7120 1008.9271 1011.5519 1019.0678 1023.4351 1074.0129 1099.5316 1103.3896 1109.5374 1114.0626 1116.0672 1147.9004 1151.4996 1161.3006 1175.7954 1182.6320 1198.9852 1199.3868 1203.1170 1236.3989 1241.0844 1249.6853 1262.2320 1273.7096 1274.6377 1289.8534 1293.5193 1296.8203 1300.6245 1319.2742 1330.6571 1334.5715 1345.8482 1352.9607 1361.8707 1362.6345 1368.7620 1370.5845 1378.6881 1409.3297 1418.6964 1454.3518 1455.1114 1456.1657 1457.6712 1458.7897 1459.9708 1465.6398 1476.4404 1477.1454 1481.5637 1511.2031 1513.2466 1520.5812 1527.8012 1551.8998 1552.6245 1582.8089 1604.5896 1616.1476 1617.3309 2963.3995 2966.1680 2973.8648 2975.6426 2999.2875 3008.8899 3016.0422 3030.3820 3039.4672 3053.4703 3069.6321 3077.3162 3113.7651 3134.5059 3139.8789 3149.4399 3152.2307 3163.2174 3165.4507 3166.1369 3172.8137 3176.5288 3373.9548 3480.2240</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">5.9381 5.7335 7.7224 5.2544 5.0289 6.2626 4.8157 5.0304 5.5659 5.2321 4.4053 7.3203 4.7220 3.3424 3.2112 4.1761 4.4376 3.7790 3.1233 3.6617 4.1302 4.1486 5.7731 4.5928 2.6916 3.1559 6.9970 3.3583 4.2613 4.6527 2.5796 4.2989 3.3879 3.9660 3.2196 4.5269 3.8724 5.3209 6.8854 3.4724 3.7396 7.2146 7.2525 9.5393 9.2068 4.5199 4.4646 1.3583 1.1321 4.6564 3.3422 3.8936 4.8370 2.7828 3.0559 1.3957 1.4444 1.4382 2.0656 3.1562 3.1713 2.1953 2.9368 4.7921 3.3325 1.7047 2.9167 1.7872 3.3934 1.5156 4.5957 2.6535 1.4011 2.2500 1.3701 1.4007 1.3354 1.3309 2.2201 2.0485 2.0276 2.1963 2.8733 2.1952 2.1903 2.8772 1.8063 1.8765 1.7908 1.6278 1.2828 1.6364 1.7736 1.9598 1.5274 1.8914 1.4547 2.7278 2.0241 1.3495 2.8929 2.0163 1.6061 1.5987 1.4346 1.4405 1.1972 2.9376 2.7797 1.3886 1.4211 1.3263 1.3380 2.2179 1.4357 2.6864 4.5663 3.5486 1.9964 1.3449 1.1279 1.1425 1.1028 2.2065 1.0828 3.2186 1.1145 3.4753 2.7820 5.2680 3.9062 1.9415 6.7333 6.7801 7.1510 7.4852 6.3335 6.4522 1.0601 1.0633 1.0624 1.0645 1.0636 1.0642 1.0955 1.0974 1.0963 1.1004 1.1012 1.1022 1.0969 1.0861 1.0862 1.0899 1.0896 1.0960 1.0930 1.0960 1.1002 1.1006 1.0824 1.0774</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0009 0.0016 0.0039 0.0036 0.0065 0.0134 0.0107 0.0198 0.0243 0.0279 0.0297 0.0565 0.0492 0.0517 0.0557 0.0790 0.0921 0.1040 0.0931 0.1377 0.1738 0.1863 0.2713 0.2479 0.1590 0.2164 0.5133 0.2774 0.4130 0.4674 0.2740 0.5291 0.4365 0.5629 0.4580 0.6511 0.5598 0.8527 1.1075 0.5921 0.6572 1.4320 1.4594 2.0706 2.0196 1.0694 1.1004 0.3975 0.3428 1.4830 1.0794 1.2678 1.5817 0.9379 1.0627 0.4995 0.5183 0.5270 0.7717 1.2123 1.2300 0.8723 1.2513 2.1434 1.5116 0.7948 1.3655 0.8418 1.7343 0.7786 2.4473 1.4688 0.7805 1.2680 0.7749 0.8118 0.7918 0.7915 1.3315 1.2350 1.2406 1.3554 1.9528 1.5636 1.5711 2.0869 1.3208 1.3772 1.3903 1.2716 1.0193 1.3329 1.4615 1.6599 1.2945 1.6131 1.3102 2.4755 1.8625 1.2668 2.7652 1.9301 1.5744 1.5760 1.4215 1.4358 1.2277 3.0647 2.9169 1.4819 1.5326 1.4493 1.4637 2.4482 1.5890 3.0085 5.3437 4.2081 2.4879 1.6777 1.4091 1.4303 1.3827 2.7710 1.3704 4.1338 1.4327 4.4945 3.7433 7.1074 5.3214 2.6701 9.5544 9.6298 10.5553 11.3549 9.7466 9.9438 5.4848 5.5117 5.5358 5.5534 5.6374 5.6764 5.8713 5.9377 5.9674 6.0447 6.1133 6.1497 6.2658 6.2873 6.3093 6.3693 6.3791 6.4613 6.4526 6.4734 6.5257 6.5432 7.2599 7.6883</array>
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.29579999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H24N6O2/c31-23(21-15-27-17-9-3-5-11-19(17)29-21)25-13-7-1-2-8-14-26-24(32)22-16-28-18-10-4-6-12-20(18)30-22/h3-6,9-12,15-16,25-26H,1-2,7-8,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,31,32,29,30,11,12,27,28,25,26,13,14,21,22,23,24,19,20,17,18,15,16,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2,31.1,32.1/rA:56O1O1NNN2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s11;s4s12;s1s3;s2s4;s5s15;s6s16;s5;s6;s7s17;s8s18;s7s19;s8s20;s19;s20;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
