<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="5.48192"
                        y3="0.29491"
                        z3="-0.66652"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.63524"
                        y3="0.54869"
                        z3="-0.13609"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.95449"
                        y3="0.37912"
                        z3="0.74271"/>
                  <atom elementType="C"
                        id="a4"
                        x3="6.00175"
                        y3="1.06095"
                        z3="1.6488"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.6519"
                        y3="1.22028"
                        z3="0.73845"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.4565"
                        y3="-0.35671"
                        z3="-1.54956"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.76454"
                        y3="-0.48476"
                        z3="-0.7208"/>
                  <atom elementType="C"
                        id="a8"
                        x3="7.33291"
                        y3="0.3016"
                        z3="1.61424"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.16063"
                        y3="0.47663"
                        z3="-1.53895"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.82646"
                        y3="0.18252"
                        z3="0.16762"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.32575"
                        y3="1.27913"
                        z3="-0.08206"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.20796"
                        y3="0.33796"
                        z3="-0.56703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.14287"
                        y3="0.96704"
                        z3="-0.44063"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.29239"
                        y3="0.27581"
                        z3="-0.35415"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.59855"
                        y3="0.9690"
                        z3="-0.24125"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.34775"
                        y3="-1.20326"
                        z3="-0.34351"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.53012"
                        y3="0.71628"
                        z3="0.78292"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.7012"
                        y3="-1.84869"
                        z3="0.85976"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.39342"
                        y3="-0.31204"
                        z3="1.87808"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.03291"
                        y3="-0.99805"
                        z3="2.0530"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.89537"
                        y3="1.93152"
                        z3="-1.22787"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.05914"
                        y3="-1.95669"
                        z3="-1.48606"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.73095"
                        y3="1.4578"
                        z3="0.80126"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.74969"
                        y3="-3.24561"
                        z3="0.90681"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.08776"
                        y3="2.64982"
                        z3="-1.19871"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.11402"
                        y3="-3.35384"
                        z3="-1.4312"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.0095"
                        y3="2.41342"
                        z3="-0.17241"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.45446"
                        y3="-3.99521"
                        z3="-0.23765"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.72066"
                        y3="-0.63889"
                        z3="1.15133"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.24714"
                        y3="1.26778"
                        z3="1.77104"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.87671"
                        y3="2.26057"
                        z3="0.41882"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.6195"
                        y3="1.12086"
                        z3="2.68318"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.16379"
                        y3="2.10394"
                        z3="1.31088"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.22802"
                        y3="-1.40273"
                        z3="-1.24781"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.86082"
                        y3="-0.38902"
                        z3="-2.58346"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.11165"
                        y3="-0.48373"
                        z3="-1.77694"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.63528"
                        y3="-1.54721"
                        z3="-0.42057"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.21265"
                        y3="-0.7031"
                        z3="2.06178"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.0852"
                        y3="0.82518"
                        z3="2.23259"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.35658"
                        y3="1.47889"
                        z3="-1.97918"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.39747"
                        y3="-0.02161"
                        z3="-2.17408"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.05753"
                        y3="1.19083"
                        z3="-0.23136"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.76673"
                        y3="-0.39555"
                        z3="0.1234"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.32568"
                        y3="2.21944"
                        z3="-0.67309"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.12278"
                        y3="1.56655"
                        z3="0.97333"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.38206"
                        y3="0.04386"
                        z3="-1.62406"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.26192"
                        y3="-0.61684"
                        z3="0.00364"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.1539"
                        y3="2.05873"
                        z3="-0.42281"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.66667"
                        y3="0.16087"
                        z3="2.84697"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.16377"
                        y3="-1.09774"
                        z3="1.69874"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.04602"
                        y3="-1.60313"
                        z3="2.98143"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.23805"
                        y3="-0.23656"
                        z3="2.20847"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.17945"
                        y3="2.10895"
                        z3="-2.03043"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.79645"
                        y3="-1.45475"
                        z3="-2.41517"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.45939"
                        y3="1.27815"
                        z3="1.5910"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.01866"
                        y3="-3.75267"
                        z3="1.83071"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.30246"
                        y3="3.38803"
                        z3="-1.96788"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-1.89076"
                        y3="-3.9395"
                        z3="-2.32032"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.94257"
                        y3="2.97246"
                        z3="-0.13784"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-2.49306"
                        y3="-5.0820"
                        z3="-0.19599"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
               </bondArray>
               <formula concise="C26H32N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2915999999998</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/C26H32N2/c1-3-11-24-21(8-1)14-15-22-9-2-4-12-25(22)26(24)13-7-16-27-18-19-28-17-6-5-10-23(28)20-27/h1-4,8-9,11-13,23H,5-7,10,14-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,8,10,12,23,24,4,21,22,13,19,20,11,7,9,6,5,17,18,3,15,16,14,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,21.3,22.3,24.3,25.3,26.3/rA:60NNCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s2s6;s7s8;s2;s11;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s16;s17;s18;s21;s22;s23s25;s24s26;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5226.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=000214479.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000214479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 6 7 5 9 11 4 5 29 8 32 33 30 31 9 34 35 10 36 37 10 38 39 40 41 42 43 12 44 45 13 46 47 14 48 15 16 17 21 18 22 19 23 20 24 20 49 50 51 52 25 53 26 54 27 55 28 56 27 57 28 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.5071 1.5019 1.502 1.4998 1.4997 1.5004 1.5436 1.5506 1.1216 1.5329 1.1044 1.1083 1.1101 1.1113 1.5407 1.1124 1.1106 1.5369 1.1117 1.1116 1.5331 1.1064 1.1056 1.1121 1.1109 1.1087 1.1046 1.5396 1.1106 1.1125 1.4955 1.1109 1.1136 1.3441 1.0919 1.483 1.4801 1.4073 1.41 1.4105 1.3987 1.5085 1.4114 1.5025 1.3985 1.5337 1.1122 1.1149 1.1083 1.1117 1.3923 1.09 1.3993 1.0882 1.3924 1.0893 1.3996 1.0877 1.3996 1.0875 1.3971 1.0878 1.0883 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">3 3 6 5 5 9 1 1 1 4 4 5 3 3 3 8 8 32 2 2 2 3 3 30 1 1 1 9 9 34 1 1 1 10 10 36 4 4 4 10 10 38 2 2 2 6 6 40 7 7 7 8 8 42 2 2 2 12 12 44 11 11 11 13 13 46 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 20 17 17 17 20 20 49 18 18 18 19 19 51 15 15 25 16 16 26 17 17 27 18 18 28 21 21 27 22 22 28 23 23 25 24 24 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">6 7 7 9 11 11 4 5 29 5 29 29 8 32 33 32 33 33 3 30 31 30 31 31 9 34 35 34 35 35 10 36 37 36 37 37 10 38 39 38 39 39 6 40 41 40 41 41 8 42 43 42 43 43 12 44 45 44 45 45 13 46 47 46 47 47 14 48 48 15 16 16 17 21 21 18 22 22 19 23 23 20 24 24 20 49 50 49 50 50 19 51 52 51 52 52 25 53 53 26 54 54 27 55 55 28 56 56 27 57 57 28 58 58 25 59 59 26 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">109.5767 111.202 109.6676 109.2366 110.6474 111.2732 109.6414 108.7681 111.2798 109.3866 109.1784 108.5571 110.9238 109.8114 109.6283 110.3994 109.4113 106.5667 109.1554 108.3232 112.8675 109.084 109.7968 107.5328 109.6039 112.8741 108.1432 109.5108 109.1681 107.454 110.1065 107.4864 112.7729 109.4518 109.8274 107.0838 109.8343 110.2621 110.1008 110.2506 110.2097 106.1261 109.0913 112.8748 108.4022 109.6659 109.3469 107.3934 110.8989 109.319 109.7417 109.6335 110.6365 106.5056 108.947 113.1452 108.6124 110.4803 108.9232 106.6237 111.8402 110.3506 109.1177 109.472 111.1684 104.656 124.1666 115.5364 120.2969 121.1814 123.1163 115.6959 123.6738 116.8229 119.5032 118.2148 121.6471 120.138 126.2112 118.573 115.2014 118.2793 119.6345 122.0814 117.9115 108.6821 107.5186 107.9854 108.426 105.6659 111.0086 111.0273 109.9392 109.2235 110.1106 105.3836 121.1856 119.2143 119.5986 119.8491 119.9196 120.2308 121.444 119.4535 119.1021 120.0089 120.185 119.8059 119.4873 120.2953 120.2174 120.0943 119.8315 120.0742 119.7982 120.1228 120.0787 120.2725 119.7399 119.9874</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="186">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="186">6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 9 9 9 11 11 11 5 5 5 11 11 11 5 5 5 9 9 9 1 1 1 5 5 5 29 29 29 1 1 1 4 4 4 29 29 29 3 3 3 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 2 2 2 44 44 44 45 45 45 11 11 46 46 47 47 12 12 48 48 13 13 16 16 13 13 15 15 14 14 21 21 14 14 17 17 14 14 22 22 14 14 18 18 15 15 15 23 23 23 15 15 19 19 16 16 16 24 24 24 16 16 20 20 17 17 17 49 49 49 50 50 50 15 15 53 53 16 16 54 54 17 17 55 55 18 18 56 56 21 21 57 57 22 22 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="186">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="186">3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="186">4 5 29 4 5 29 9 34 35 9 34 35 10 36 37 10 36 37 3 30 31 3 30 31 6 40 41 6 40 41 12 44 45 12 44 45 8 32 33 8 32 33 8 32 33 2 30 31 2 30 31 2 30 31 10 38 39 10 38 39 10 38 39 2 40 41 2 40 41 2 40 41 8 42 43 8 42 43 8 42 43 7 42 43 7 42 43 7 42 43 13 46 47 13 46 47 13 46 47 14 48 14 48 14 48 15 16 15 16 17 21 17 21 18 22 18 22 19 23 19 23 25 53 25 53 20 24 20 24 26 54 26 54 20 49 50 20 49 50 27 55 27 55 19 51 52 19 51 52 28 56 28 56 18 51 52 18 51 52 18 51 52 27 57 27 57 28 58 28 58 25 59 25 59 26 60 26 60 23 59 23 59 24 60 24 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="186">-179.4571 -59.8851 59.657 59.1369 178.7089 -61.749 60.0263 -62.3213 178.9398 -177.648 60.0044 -58.7345 -59.2759 -178.4284 63.7774 179.3712 60.2187 -57.5755 -61.4767 179.8614 60.9092 175.6938 57.032 -61.9202 61.0648 -61.1126 -179.9481 -176.48 61.3425 -57.493 -160.6438 76.0538 -42.1272 77.7188 -45.5836 -163.7646 -57.4962 -179.7983 63.4424 -176.6883 61.0096 -55.7497 64.6527 -57.6494 -174.4087 60.6341 178.8201 -63.5778 -179.6353 -61.4493 56.1528 -60.5909 57.5951 175.1972 56.0301 -65.6639 177.5682 177.9894 56.2955 -60.4724 -65.0365 173.2695 56.5016 -60.2787 63.8129 -178.6756 64.0516 -171.8569 -54.3453 -178.5574 -54.4659 63.0457 57.4543 -63.5422 179.9916 175.4002 54.4038 -62.0625 -67.3077 171.6958 55.2295 -55.8803 64.9303 -177.8967 65.8205 -173.3688 -56.1958 -177.3532 -56.5425 60.6304 175.626 -62.2544 52.2133 -59.4956 62.624 177.0917 57.3045 179.4241 -66.1082 -156.8297 23.279 80.5487 -99.3427 -34.5829 145.5257 -179.515 1.4418 0.3715 -178.6718 -125.9704 53.9143 53.1403 -126.9749 109.4895 -70.4438 -69.6021 110.4646 -2.6522 178.8001 177.466 -1.0817 -179.0894 1.3507 0.8004 -178.7596 1.4215 -179.3659 -178.6442 0.5684 179.5556 -0.674 -0.3765 179.3939 10.7754 134.0037 -112.0648 -170.6342 -47.4059 66.5256 0.6073 -179.6284 -178.0977 1.6666 72.3302 -165.9686 -49.751 -106.8621 14.8391 131.0567 -0.2949 179.8414 178.8867 -0.977 -65.7784 171.4717 56.2029 170.6432 47.8933 -67.3755 56.6017 -66.1482 178.583 -0.0049 -179.9224 179.5534 -0.3641 -0.0893 179.9208 -179.859 0.1511 0.1818 179.9639 -179.5833 0.1987 -0.1693 179.9702 179.695 -0.1656 -0.4855 179.7323 179.4321 -0.3501 0.3638 -179.776 -179.6463 0.2139</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="186">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 27028 NPrTT= 136144 LenC2= 21111 LenP2D= 63353.</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= 344 RedAO= T EigKep= 4.71D-04 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 11 out of a maximum of 360</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00180 0.00311 0.00410 0.00473 0.00521 0.00559 0.00577 0.00702 0.00824 0.01063 0.01201 0.01284 0.01396 0.01550 0.01669 0.01732 0.01778 0.01825 0.01891 0.01999 0.02045 0.02066 0.02098 0.02101 0.02103 0.02108 0.02112 0.02117 0.02127 0.02134 0.02159 0.02314 0.02729 0.02779 0.02921 0.03203 0.03390 0.03796 0.04016 0.04170 0.04299 0.04352 0.04403 0.04546 0.04860 0.04900 0.05046 0.05148 0.05348 0.05378 0.05429 0.05460 0.05521 0.05747 0.05949 0.06028 0.06128 0.06369 0.06880 0.07864 0.07900 0.08089 0.08139 0.08402 0.08844 0.08947 0.09017 0.09082 0.09184 0.09214 0.09264 0.09313 0.09674 0.10218 0.11144 0.11616 0.11988 0.12088 0.12849 0.12895 0.14074 0.15016 0.15343 0.15780 0.15885 0.15974 0.15997 0.15999 0.16000 0.16001 0.16003 0.16006 0.16082 0.17081 0.18856 0.19460 0.19934 0.20377 0.21055 0.21864 0.22001 0.22046 0.22475 0.22698 0.22763 0.23550 0.23905 0.24228 0.24574 0.24762 0.26479 0.26765 0.27134 0.27951 0.28194 0.28534 0.28568 0.29143 0.29184 0.29636 0.30407 0.30670 0.31162 0.31415 0.31639 0.32020 0.32146 0.32231 0.32338 0.32362 0.32368 0.32379 0.32402 0.32419 0.32429 0.32458 0.32505 0.32524 0.32548 0.32554 0.32728 0.32753 0.32785 0.32805 0.32984 0.33069 0.33165 0.33207 0.33253 0.33530 0.34051 0.34634 0.34748 0.34912 0.35012 0.35023 0.35041 0.35075 0.35088 0.35105 0.35433 0.39123 0.41002 0.41375 0.41689 0.44057 0.44462 0.45381 0.45771 0.45803 0.45877 0.46457 0.48636 0.57094</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.51878847D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00106466 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="370">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="370">2.81907 2.80375 2.80666 2.80388 2.80258 2.79982 2.91818 2.91183 2.12247 2.91861 2.09335 2.09446 2.09064 2.11910 2.90154 2.11691 2.09174 2.91030 2.09178 2.12327 2.92014 2.09728 2.09112 2.11781 2.08763 2.09235 2.09210 2.92996 2.12149 2.09153 2.85818 2.09897 2.08483 2.59139 2.08208 2.84590 2.83581 2.70539 2.69847 2.69065 2.67920 2.89681 2.68633 2.86655 2.67415 2.92637 2.09442 2.09762 2.08997 2.09317 2.65950 2.07013 2.66968 2.07114 2.66116 2.07493 2.67189 2.07336 2.67087 2.07055 2.67073 2.07063 2.07054 2.07092 1.93345 1.95873 1.93937 1.91244 1.95653 1.98176 1.92496 1.91323 1.91667 1.93154 1.89827 1.87854 1.94696 1.90340 1.89484 1.92964 1.90888 1.87852 1.94889 1.89468 1.94669 1.89856 1.88756 1.88596 1.93831 1.94434 1.89220 1.89275 1.91041 1.88495 1.94448 1.88467 1.93677 1.92529 1.90050 1.87081 1.91796 1.91063 1.92744 1.90788 1.93162 1.86754 1.92176 1.94098 1.91032 1.90364 1.90063 1.88574 1.92399 1.90116 1.91126 1.91276 1.93343 1.88045 1.97175 1.94933 1.87880 1.90725 1.88933 1.86303 1.94325 1.90268 1.90101 1.90245 1.94924 1.86302 2.22878 2.00623 2.04717 2.08817 2.12490 2.06884 2.17877 2.04123 2.06307 2.09337 2.10670 2.08311 2.19869 2.06886 2.01559 2.07484 2.08347 2.12461 2.05944 1.87871 1.88946 1.89160 1.88576 1.84808 1.95228 1.91809 1.92459 1.89066 1.90538 1.87072 2.13586 2.06399 2.08282 2.11022 2.07649 2.09636 2.13865 2.06376 2.08076 2.11190 2.07977 2.09151 2.08211 2.09611 2.10485 2.08974 2.09427 2.09917 2.07773 2.09942 2.10602 2.08790 2.09668 2.09860 -3.10429 -0.97333 1.08708 0.99998 3.13094 -1.09184 0.99796 -1.11394 3.09745 -3.09539 1.07590 -0.99589 -1.02190 -3.13869 1.09891 3.08564 0.96884 -1.07674 -1.02020 -3.11313 1.09404 3.04615 0.95323 -1.12279 1.01439 -1.09777 3.10315 -3.06626 1.10477 -0.97750 -2.85083 1.27380 -0.76586 1.25334 -0.90522 -2.94488 -0.96976 -3.10616 1.13490 -3.08989 1.05690 -0.98523 1.13314 -1.00326 -3.04539 0.99585 3.08649 -1.15240 3.12288 -1.06966 0.97463 -1.08814 1.00250 3.04680 0.95442 -1.14110 3.09026 3.07568 0.98016 -1.07166 -1.14199 3.04567 0.99385 -1.01631 1.11807 -3.11094 1.12567 -3.02314 -0.96896 -3.10498 -0.97060 1.08358 0.98941 -1.10991 3.12081 3.08235 0.98303 -1.06943 -1.15235 3.03151 0.97905 -0.95180 1.14052 -3.07006 1.14539 -3.04548 -0.97287 -3.08516 -0.99284 1.07977 3.13325 -1.05045 0.97620 -0.96836 1.13112 -3.12541 1.05437 -3.12934 -1.10268 -2.26426 0.82723 1.91931 -1.27238 -0.13491 2.95659 -3.12809 -0.04155 0.06462 -3.13203 -2.41363 0.74444 0.78125 -2.34386 2.08043 -1.06164 -1.11563 2.02549 0.01468 -3.13722 3.13959 -0.01230 3.14055 0.03385 0.01432 -3.09239 0.02677 -3.13921 -3.11436 0.00285 -3.13879 -0.01347 0.00234 3.12766 0.21932 2.36511 -1.92767 -2.91225 -0.76646 1.22395 0.00464 -3.13059 3.13700 0.00177 1.23580 -2.94662 -0.88808 -1.88080 0.21996 2.27850 -0.00511 3.13171 3.11137 -0.03499 -1.17766 2.98884 0.95725 2.96625 0.84956 -1.18203 0.97120 -1.14549 3.10610 -0.00797 -3.13325 3.09837 -0.02691 -0.00532 3.13566 -3.13045 0.01053 0.00182 3.13836 3.13700 -0.00965 0.00216 -3.14047 -3.13464 0.00592 -0.00028 -3.13680 3.12491 -0.01160 0.00306 -3.13750 -3.13792 0.00470</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000031 0.000005 0.005444 0.001065</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">-6.193038e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 6 7 5 9 11 4 5 29 8 32 33 30 31 9 34 35 10 36 37 10 38 39 40 41 42 43 12 44 45 13 46 47 14 48 15 16 17 21 18 22 19 23 20 24 20 49 50 51 52 25 53 26 54 27 55 28 56 27 57 28 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4918 1.4837 1.4852 1.4837 1.4831 1.4816 1.5442 1.5409 1.1232 1.5445 1.1078 1.1083 1.1063 1.1214 1.5354 1.1202 1.1069 1.5401 1.1069 1.1236 1.5453 1.1098 1.1066 1.1207 1.1047 1.1072 1.1071 1.5505 1.1226 1.1068 1.5125 1.1107 1.1032 1.3713 1.1018 1.506 1.5006 1.4316 1.428 1.4238 1.4178 1.5329 1.4215 1.5169 1.4151 1.5486 1.1083 1.11 1.106 1.1077 1.4073 1.0955 1.4127 1.096 1.4082 1.098 1.4139 1.0972 1.4134 1.0957 1.4133 1.0957 1.0957 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">3 3 6 5 5 9 1 1 1 4 4 5 3 3 3 8 8 32 2 2 2 3 3 30 1 1 1 9 9 34 1 1 1 10 10 36 4 4 4 10 10 38 2 2 2 6 6 40 7 7 7 8 8 42 2 2 2 12 12 44 11 11 11 13 13 46 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 20 17 17 17 20 20 49 18 18 18 19 19 51 15 15 25 16 16 26 17 17 27 18 18 28 21 21 27 22 22 28 23 23 25 24 24 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">6 7 7 9 11 11 4 5 29 5 29 29 8 32 33 32 33 33 3 30 31 30 31 31 9 34 35 34 35 35 10 36 37 36 37 37 10 38 39 38 39 39 6 40 41 40 41 41 8 42 43 42 43 43 12 44 45 44 45 45 13 46 47 46 47 47 14 48 48 15 16 16 17 21 21 18 22 22 19 23 23 20 24 24 20 49 50 49 50 50 19 51 52 51 52 52 25 53 53 26 54 54 27 55 55 28 56 56 27 57 57 28 58 58 25 59 59 26 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">110.7783 112.2268 111.1174 109.5746 112.1012 113.5467 110.2922 109.6201 109.817 110.6688 108.7628 107.6322 111.5525 109.0568 108.5664 110.5603 109.371 107.6313 111.6632 108.5569 111.5372 108.7792 108.1494 108.0575 111.0571 111.4022 108.4151 108.4467 109.4583 107.9994 111.4106 107.9834 110.9685 110.3108 108.8908 107.1896 109.8909 109.4709 110.4339 109.3137 110.6735 107.002 110.1087 111.2101 109.4532 109.0705 108.8982 108.0452 110.2366 108.9286 109.5072 109.5932 110.7775 107.742 112.9729 111.6883 107.6475 109.2775 108.2508 106.7435 111.3403 109.0155 108.92 109.0022 111.6832 106.7429 127.6995 114.9485 117.2939 119.6433 121.748 118.5357 124.8341 116.954 118.2055 119.9412 120.7052 119.3536 125.9757 118.5371 115.4849 118.8794 119.3743 121.731 117.9971 107.6422 108.2584 108.3807 108.0459 105.8874 111.8572 109.8984 110.271 108.327 109.17 107.1842 122.376 118.2576 119.3366 120.9068 118.9742 120.1124 122.5353 118.2448 119.2189 121.0027 119.1622 119.8345 119.2961 120.0984 120.5987 119.7335 119.9927 120.2738 119.0454 120.2877 120.6663 119.6281 120.1308 120.241</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="185">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="185">6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 9 9 9 11 11 11 5 5 5 11 11 11 5 5 5 9 9 9 1 1 1 5 5 5 29 29 29 1 1 1 4 4 4 29 29 29 3 3 3 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 2 2 2 44 44 44 45 45 45 11 11 46 46 47 47 12 12 48 48 13 13 16 16 13 13 15 15 14 14 21 21 14 14 17 17 14 14 22 22 14 14 18 18 15 15 15 23 23 23 15 15 19 19 16 16 16 24 24 24 16 16 20 20 17 17 17 49 49 49 50 50 50 15 15 53 53 16 16 54 54 17 17 55 55 18 18 56 56 21 21 57 57 22 22 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="185">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="185">3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="185">4 5 29 4 5 29 9 34 35 9 34 35 10 36 37 10 36 37 3 30 31 3 30 31 6 40 41 6 40 41 12 44 45 12 44 45 8 32 33 8 32 33 8 32 33 2 30 31 2 30 31 2 30 31 10 38 39 10 38 39 10 38 39 2 40 41 2 40 41 2 40 41 8 42 43 8 42 43 8 42 43 7 42 43 7 42 43 7 42 43 13 46 47 13 46 47 13 46 47 14 48 14 48 14 48 15 16 15 16 17 21 17 21 18 22 18 22 19 23 19 23 25 53 25 53 20 24 20 24 26 54 26 54 20 49 50 20 49 50 27 55 27 55 19 51 52 19 51 52 28 56 28 56 18 51 52 18 51 52 18 51 52 27 57 27 57 28 58 28 58 25 59 25 59 26 60 26 60 23 59 23 59 24 60 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="185">-177.8627 -55.7675 62.285 57.2946 179.3898 -62.5577 57.1787 -63.8239 177.4709 -177.3526 61.6447 -57.0604 -58.5506 -179.834 62.9629 176.7939 55.5105 -61.6927 -58.4534 -178.3692 62.6838 174.5317 54.6159 -64.3312 58.1204 -62.8975 177.7973 -175.6837 63.2984 -56.0068 -163.3404 72.9834 -43.8804 71.8109 -51.8653 -168.7291 -55.5631 -177.9698 65.0249 -177.0376 60.5558 -56.4496 64.924 -57.4827 -174.488 57.0579 176.8428 -66.0277 178.9279 -61.2872 55.8423 -62.3457 57.4392 174.5687 54.6845 -65.3801 177.0591 176.2235 56.1589 -61.4019 -65.4312 174.5042 56.9434 -58.2303 64.0606 -178.2435 64.4961 -173.2131 -55.5171 -177.9021 -55.6113 62.0846 56.6889 -63.5933 178.8093 176.6058 56.3237 -61.2738 -66.0249 173.6929 56.0955 -54.5342 65.347 -175.9015 65.6258 -174.493 -55.7415 -176.7667 -56.8856 61.866 179.5223 -60.1865 55.9324 -55.483 64.8082 -179.0729 60.4108 -179.298 -63.1791 -129.7328 47.3968 109.9682 -72.9022 -7.7295 169.4001 -179.2263 -2.3807 3.7024 -179.4521 -138.2911 42.6535 44.7622 -134.2932 119.1996 -60.8273 -63.9211 116.052 0.8409 -179.7493 179.8854 -0.7048 179.9405 1.9395 0.8203 -177.1806 1.534 -179.8635 -178.4394 0.1631 -179.8392 -0.7717 0.134 179.2016 12.5661 135.5107 -110.4471 -166.8595 -43.9149 70.1273 0.2661 -179.3696 179.737 0.1013 70.8064 -168.8291 -50.8833 -107.7618 12.6028 130.5486 -0.293 179.434 178.2682 -2.0047 -67.4748 171.2479 54.8463 169.9538 48.6765 -67.7251 55.6454 -65.6319 177.9665 -0.4565 -179.5219 177.5236 -1.5418 -0.3048 179.6602 -179.3617 0.6032 0.1046 179.8148 179.7368 -0.5529 0.1237 -179.9354 -179.6016 0.3393 -0.0163 -179.7254 179.0444 -0.6647 0.1751 -179.7657 -179.7898</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="185">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="5.481918"
                                 y3="0.294913"
                                 z3="-0.66652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.635237"
                                 y3="0.548687"
                                 z3="-0.136089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.954485"
                                 y3="0.379115"
                                 z3="0.742712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="6.001752"
                                 y3="1.060947"
                                 z3="1.648796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.651903"
                                 y3="1.220281"
                                 z3="0.738447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.332914"
                                 y3="0.301598"
                                 z3="1.614238">
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.476632"
                                 z3="-1.538948">
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                           <atom elementType="C"
                                 id="a10"
                                 x3="7.82646"
                                 y3="0.182517"
                                 z3="0.167617">
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                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.325748"
                                 y3="1.279127"
                                 z3="-0.082063">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.207957"
                                 y3="0.337957"
                                 z3="-0.567032">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.142874"
                                 y3="0.967043"
                                 z3="-0.440634">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.29239"
                                 y3="0.275805"
                                 z3="-0.354147">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.598551"
                                 y3="0.968997"
                                 z3="-0.241251">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.347749"
                                 y3="-1.203256"
                                 z3="-0.343511">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.530119"
                                 y3="0.716282"
                                 z3="0.782921">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.701198"
                                 y3="-1.84869"
                                 z3="0.85976">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.393419"
                                 y3="-0.312043"
                                 z3="1.878081">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.03291"
                                 y3="-0.998047"
                                 z3="2.0530">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.895368"
                                 y3="1.931523"
                                 z3="-1.22787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.059137"
                                 y3="-1.956688"
                                 z3="-1.48606">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.730945"
                                 y3="1.457801"
                                 z3="0.801264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.74969"
                                 y3="-3.245606"
                                 z3="0.906813">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.087756"
                                 y3="2.64982"
                                 z3="-1.19871">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.114025"
                                 y3="-3.35384"
                                 z3="-1.431203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.009497"
                                 y3="2.413416"
                                 z3="-0.172408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.454458"
                                 y3="-3.995209"
                                 z3="-0.237653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.720659"
                                 y3="-0.638889"
                                 z3="1.151332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.247138"
                                 y3="1.267777"
                                 z3="1.771038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.876711"
                                 y3="2.260574"
                                 z3="0.418817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.619496"
                                 y3="1.120861"
                                 z3="2.683181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.163789"
                                 y3="2.103936"
                                 z3="1.310877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.228024"
                                 y3="-1.402727"
                                 z3="-1.247808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.860822"
                                 y3="-0.38902"
                                 z3="-2.583462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.111654"
                                 y3="-0.483731"
                                 z3="-1.776939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.635278"
                                 y3="-1.547214"
                                 z3="-0.42057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.212654"
                                 y3="-0.703104"
                                 z3="2.061777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.085201"
                                 y3="0.825178"
                                 z3="2.232588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.356581"
                                 y3="1.478886"
                                 z3="-1.979182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.397467"
                                 y3="-0.021606"
                                 z3="-2.174084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.057535"
                                 y3="1.19083"
                                 z3="-0.231359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.766726"
                                 y3="-0.39555"
                                 z3="0.123398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.325681"
                                 y3="2.219439"
                                 z3="-0.67309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.122781"
                                 y3="1.566554"
                                 z3="0.973326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.38206"
                                 y3="0.043862"
                                 z3="-1.624058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.261918"
                                 y3="-0.616836"
                                 z3="0.003638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.153904"
                                 y3="2.058734"
                                 z3="-0.422809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.666673"
                                 y3="0.160871"
                                 z3="2.846965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.163773"
                                 y3="-1.097744"
                                 z3="1.698736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.046022"
                                 y3="-1.603127"
                                 z3="2.981431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.238046"
                                 y3="-0.236556"
                                 z3="2.208471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.179455"
                                 y3="2.108954"
                                 z3="-2.03043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.796452"
                                 y3="-1.45475"
                                 z3="-2.415166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.459393"
                                 y3="1.278154"
                                 z3="1.591004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.018662"
                                 y3="-3.752666"
                                 z3="1.83071">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.302461"
                                 y3="3.388029"
                                 z3="-1.967883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.890763"
                                 y3="-3.939498"
                                 z3="-2.320325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.942568"
                                 y3="2.972464"
                                 z3="-0.137835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.493064"
                                 y3="-5.082004"
                                 z3="-0.195985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a12 a46" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                        </bondArray>
                        <formula concise="C26H32N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2915999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H32N2/c1-3-11-24-21(8-1)14-15-22-9-2-4-12-25(22)26(24)13-7-16-27-18-19-28-17-6-5-10-23(28)20-27/h1-4,8-9,11-13,23H,5-7,10,14-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,8,10,12,23,24,4,21,22,13,19,20,11,7,9,6,5,17,18,3,15,16,14,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,21.3,22.3,24.3,25.3,26.3/rA:60NNCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s2s6;s7s8;s2;s11;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s16;s17;s18;s21;s22;s23s25;s24s26;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3407901 0.0674287 0.0628622</array>
                  </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5235 -0.1819 0.6060</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8212</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-162.7623 -163.0660 -158.4002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1238 -4.6298 -1.2442</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3528 -1.6565 3.0093 -3.1238 -4.6298 -1.2442</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.1717 -29.5627 -5.7203 -43.6681 2.4762 49.6622 -32.1093 -7.3724 -10.8304 27.4891</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18662.0338 -2815.1016 -1477.5614 -538.7318 -194.3523 -81.1668 -30.9510 -78.0715 1.2606 -3647.6434 -3378.0940 -708.0376 -27.6824 34.6464 -46.8612</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="5.533531"
                                 y3="0.461077"
                                 z3="-0.668814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.648367"
                                 y3="0.458139"
                                 z3="-0.281433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.946804"
                                 y3="0.242259"
                                 z3="0.68518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.900704"
                                 y3="0.77775"
                                 z3="1.77513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.574942"
                                 y3="0.938342"
                                 z3="0.773258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.602929"
                                 y3="-0.00317"
                                 z3="-1.727005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.86768"
                                 y3="-0.175521"
                                 z3="-0.812562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.305669"
                                 y3="0.146857"
                                 z3="1.659331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.244845"
                                 y3="0.704634"
                                 z3="-1.616697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.86226"
                                 y3="0.360956"
                                 z3="0.233769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.287552"
                                 y3="1.023507"
                                 z3="-0.127546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.215095"
                                 y3="0.247773"
                                 z3="-0.93503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.159762"
                                 y3="0.848029"
                                 z3="-0.742512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.318875"
                                 y3="0.197785"
                                 z3="-0.404711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.600597"
                                 y3="0.978085"
                                 z3="-0.276976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.365047"
                                 y3="-1.291216"
                                 z3="-0.22392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.573862"
                                 y3="0.788614"
                                 z3="0.755702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.736537"
                                 y3="-1.843056"
                                 z3="1.034953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.47818"
                                 y3="-0.21547"
                                 z3="1.910049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.11416"
                                 y3="-0.903183"
                                 z3="2.164139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.860998"
                                 y3="1.963324"
                                 z3="-1.277275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.042438"
                                 y3="-2.1610"
                                 z3="-1.296053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.742183"
                                 y3="1.598366"
                                 z3="0.744638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.77329"
                                 y3="-3.248827"
                                 z3="1.192953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.023649"
                                 y3="2.756301"
                                 z3="-1.269365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.087758"
                                 y3="-3.563391"
                                 z3="-1.131555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.979093"
                                 y3="2.572632"
                                 z3="-0.244191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.453017"
                                 y3="-4.111001"
                                 z3="0.119083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.782845"
                                 y3="-0.855626"
                                 z3="0.856224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.127475"
                                 y3="0.719839"
                                 z3="1.761167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.739817"
                                 y3="2.045341"
                                 z3="0.703523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.462885"
                                 y3="0.57221"
                                 z3="2.771718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.981316"
                                 y3="1.877576"
                                 z3="1.664223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.432543"
                                 y3="-1.108636"
                                 z3="-1.665326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.055401"
                                 y3="0.218709"
                                 z3="-2.712532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.236857"
                                 y3="0.031793"
                                 z3="-1.835305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.794225"
                                 y3="-1.291619"
                                 z3="-0.705926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.241018"
                                 y3="-0.941152"
                                 z3="1.868575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.987817"
                                 y3="0.5816"
                                 z3="2.414431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.387214"
                                 y3="1.800857"
                                 z3="-1.801068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.571468"
                                 y3="0.310688"
                                 z3="-2.398864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.022182"
                                 y3="1.442068"
                                 z3="0.056101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.837482"
                                 y3="-0.148783"
                                 z3="0.112268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.254229"
                                 y3="2.108493"
                                 z3="-0.413948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.020717"
                                 y3="0.968561"
                                 z3="0.945192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.477761"
                                 y3="0.284058"
                                 z3="-2.01364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.241631"
                                 y3="-0.814124"
                                 z3="-0.637007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.207302"
                                 y3="1.943786"
                                 z3="-0.847368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.78333"
                                 y3="0.308937"
                                 z3="2.837549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.237537"
                                 y3="-1.008167"
                                 z3="1.745305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.179347"
                                 y3="-1.464232"
                                 z3="3.114995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.334409"
                                 y3="-0.127393"
                                 z3="2.294712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.139666"
                                 y3="2.076539"
                                 z3="-2.093916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.770142"
                                 y3="-1.729672"
                                 z3="-2.266118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.480477"
                                 y3="1.45629"
                                 z3="1.54486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.050944"
                                 y3="-3.670255"
                                 z3="2.167169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.189482"
                                 y3="3.496234"
                                 z3="-2.060269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.840823"
                                 y3="-4.22173"
                                 z3="-1.971933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.894286"
                                 y3="3.174544"
                                 z3="-0.218851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.487168"
                                 y3="-5.197631"
                                 z3="0.257021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a46" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                        </bondArray>
                        <formula concise="C26H32N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2915999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H32N2/c1-3-11-24-21(8-1)14-15-22-9-2-4-12-25(22)26(24)13-7-16-27-18-19-28-17-6-5-10-23(28)20-27/h1-4,8-9,11-13,23H,5-7,10,14-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,8,10,12,23,24,4,21,22,13,19,20,11,7,9,6,5,17,18,3,15,16,14,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,21.3,22.3,24.3,25.3,26.3/rA:60NNCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s2s6;s7s8;s2;s11;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s16;s17;s18;s21;s22;s23s25;s24s26;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3234035 0.0668089 0.0621376</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= 323 325 326 327 328 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 27028 NPrTT= 136144 LenC2= 21001 LenP2D= 62948.</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= 344 RedAO= T EigKep= 4.91D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 330 330 330 330 330 MxSgAt= 60 MxSgA2= 60.</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">-1117.43014218769</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.59497051354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164828325856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88011473797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285144224430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88213819674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002023458767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88822139867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006083201930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88841483348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193434808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88843577424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020940766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88830457641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000131197840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88833315238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028575980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88831981501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013337371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88833489129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015076279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88833543441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000543117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88833543569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88833543590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88833543595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-1117.88833544</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.112640719870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.524970778836e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.829945166876e+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=      377806 IEndB=      377806 NGot=   402653184 MDV=   402410699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402410699 LenY=   402291922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.05962704e-01 -7.15541053e-02 2.38414799e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002823631 -0.016678434 0.002058122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137270 0.020572019 -0.000973680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244923 0.014557855 -0.001329113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001123119 -0.000545822 0.001124342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001291148 -0.016701564 -0.000193880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002437493 0.011957740 -0.004001801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488953 0.012676812 -0.006594640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005071387 0.002391961 0.005103733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002963835 -0.012398655 0.003949730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005150975 -0.000666529 -0.003690745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003553464 -0.015458413 0.004342947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005223572 -0.005572308 0.000525374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012064572 0.004427488 -0.005888565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015001000 -0.002427043 0.004191211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007720472 0.001675781 -0.003197970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003382268 0.002801526 0.001556406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010047850 -0.000011766 0.004677770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001327583 0.001836821 0.006603745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004618246 -0.005117173 0.011987940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007024826 0.000957515 0.009388112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003578913 0.003899034 -0.004190709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002173905 0.000501981 -0.005320188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000854161 -0.001621306 0.001717590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001550265 -0.003370718 0.002674455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002705456 0.007326552 -0.006479171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002127525 -0.004434931 -0.009388500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009513074 0.006559046 -0.000610608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001152125 -0.011551365 0.001279911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419738 0.000928356 -0.001792720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000532340 -0.001448248 -0.001896027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002099253 0.002569766 -0.003404549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002177407 -0.001197432 0.001839041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000607692 -0.000621044 -0.002058049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484151 -0.001815691 0.003429866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108791 0.000589207 0.001955633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001727958 -0.000526272 0.002062819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002944443 -0.004100094 0.002967720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316457 -0.002257798 -0.000425388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001098796 0.000585220 0.000585640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001425527 0.003966868 0.001482098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002922723 0.000756227 0.001883818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001876660 -0.000529987 -0.000019560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001237996 -0.002126717 -0.000171385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001659970 0.003761596 -0.003585877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001586676 -0.002201092 -0.002528540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001798693 0.001667806 0.000204905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666582 0.004875596 -0.001578391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003704410 0.005644537 0.000358502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555944 -0.000141206 -0.002394311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002345731 0.001002989 0.001564849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001824899 -0.001133229 -0.002167641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002811065 -0.000003029 -0.001153423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003017207 -0.000620888 -0.002197473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001145412 0.002812871 -0.004071705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002671433 -0.001748287 0.004691270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001129505 -0.001971931 0.005640021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001120958 0.003735778 -0.004162501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001126174 -0.003249321 -0.004397110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004661119 0.002654191 0.000191647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037837 -0.005444845 -0.000174998</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020572019</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004926749</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">-1117.90017138813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90019434372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022955591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90019410607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000237649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90019447591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90019449119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90019449586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90019449651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90019449658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90019449654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-1117.90019450</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.111899565589e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.484674226266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.810127469567e+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=      377806 IEndB=      377806 NGot=   402653184 MDV=   402410699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402410699 LenY=   402291922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="344">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.111899565589D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8553.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T06:59:52.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="344">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="344">1.15955 0.83068 0.83880 0.80804 0.89761 1.14494 0.92362 0.07429 0.34571 0.08671 1.15954 0.83068 0.83958 0.79518 0.89497 1.15022 0.92408 0.07515 0.35142 0.06131 1.17439 0.81403 0.73024 0.55792 0.87472 0.90705 0.79742 -0.00096 0.13944 0.01391 1.17427 0.81418 0.72242 0.63372 0.86946 0.89602 0.90418 0.07171 0.16111 0.19150 1.17436 0.81408 0.73110 0.65027 0.84893 0.88924 0.88576 0.10521 0.17027 0.16856 1.17434 0.81414 0.73206 0.63148 0.84547 0.89365 0.88699 0.06885 0.18142 0.16261 1.17435 0.81418 0.73240 0.62501 0.81405 0.88198 0.92753 0.04636 0.17594 0.18140 1.17428 0.81424 0.72288 0.61927 0.88191 0.90570 0.87766 0.12590 0.18506 0.11598 1.17433 0.81413 0.73048 0.64279 0.89532 0.92473 0.80900 0.09107 0.17758 0.10168 1.17428 0.81422 0.72383 0.61979 0.88873 0.91256 0.86457 0.14344 0.18191 0.07233 1.17436 0.81413 0.73110 0.64684 0.80857 0.87740 0.93572 0.04252 0.14421 0.19751 1.17423 0.81411 0.72381 0.63881 0.86727 0.90225 0.91691 0.08204 0.13484 0.20485 1.17439 0.81388 0.74963 0.53378 0.91573 0.93011 0.76142 0.01756 0.18354 0.25195 1.17428 0.81370 0.74586 0.48276 0.92577 0.90734 0.79636 -0.04130 -0.20435 0.25008 1.17432 0.81366 0.75195 0.46000 0.89366 0.84925 0.87650 -0.06431 0.08401 0.00260 1.17430 0.81364 0.75176 0.47153 0.79331 0.91208 0.92038 0.21088 -0.11813 -0.14445 1.17436 0.81377 0.75522 0.41220 0.89288 0.84070 0.86260 -0.10059 0.06448 -0.00450 1.17436 0.81376 0.75505 0.40174 0.77636 0.92537 0.89917 0.18303 -0.11962 -0.15975 1.17424 0.81413 0.72342 0.64888 0.88398 0.89940 0.89885 0.14396 0.18756 0.17674 1.17421 0.81410 0.71554 0.72428 0.88544 0.91382 0.89489 0.12976 0.22512 0.16276 1.17436 0.81394 0.75355 0.53618 0.90556 0.83809 0.88390 0.15147 0.15278 0.19960 1.17435 0.81394 0.75239 0.53996 0.77639 0.92836 0.92813 0.23793 0.07681 0.20127 1.17435 0.81397 0.75128 0.53790 0.89477 0.85194 0.88591 0.14004 0.13113 0.19435 1.17435 0.81398 0.75149 0.54135 0.77988 0.92643 0.92638 0.25382 0.09278 0.19608 1.17437 0.81411 0.75360 0.51630 0.89351 0.85265 0.88146 0.02891 0.20045 0.14310 1.17437 0.81412 0.75360 0.52009 0.77479 0.92651 0.92414 0.23779 0.02845 0.10083 1.17438 0.81411 0.75404 0.52268 0.90564 0.84976 0.87009 0.15390 0.15945 0.05141 1.17438 0.81412 0.75461 0.51963 0.77112 0.94286 0.90881 0.22595 0.14811 -0.02180 0.51092 0.28322 0.51490 0.27962 0.51267 0.29554 0.51558 0.29075 0.51192 0.28435 0.51187 0.29143 0.51422 0.28371 0.51515 0.27626 0.51441 0.30628 0.51476 0.28884 0.51633 0.27043 0.51229 0.29409 0.51515 0.29138 0.51187 0.28272 0.51527 0.29188 0.51593 0.29836 0.51394 0.27424 0.51145 0.27654 0.50542 0.24330 0.51905 0.23682 0.51182 0.26771 0.50887 0.25375 0.51393 0.27227 0.50863 0.26371 0.51946 0.22692 0.52006 0.22919 0.52079 0.24186 0.52084 0.23365 0.52025 0.24922 0.52012 0.25001 0.52030 0.25049 0.52011 0.25267</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.109961 -0.082142 -0.008155 -0.438569 -0.437786 -0.391012 -0.373202 -0.422875 -0.361106 -0.395658 -0.372350 -0.459125 -0.331964 0.149498 0.158354 0.214684 0.288886 0.350548 -0.551164 -0.639922 -0.409437 -0.429519 -0.375647 -0.456537 -0.258454 -0.254682 -0.255445 -0.237782 0.205860 0.205475 0.191795 0.193667 0.203723 0.196702 0.202076 0.208588 0.179314 0.196401 0.213245 0.193624 0.193474 0.205407 0.192847 0.185708 0.211820 0.212013 0.251284 0.244128 0.220467 0.237375 0.213796 0.227659 0.253617 0.250754 0.237356 0.245514 0.230531 0.229872 0.229212 0.227222</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="344">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="344">1.15943 0.83081 0.83118 0.78213 0.90178 1.19771 0.90252 0.05870 0.38154 0.05127 1.15941 0.83083 0.83033 0.76654 0.89678 1.21008 0.90175 0.05678 0.39119 0.02649 1.17437 0.81403 0.73017 0.55040 0.87175 0.91028 0.80550 -0.00679 0.15211 0.00724 1.17428 0.81419 0.72239 0.63659 0.86658 0.90515 0.89219 0.07195 0.17182 0.17302 1.17433 0.81409 0.73061 0.64436 0.86119 0.90661 0.86440 0.10167 0.18930 0.14045 1.17433 0.81414 0.73214 0.62655 0.85733 0.91011 0.86600 0.07055 0.19650 0.14061 1.17435 0.81419 0.73230 0.62458 0.80962 0.89255 0.92299 0.04465 0.19139 0.15954 1.17430 0.81424 0.72251 0.62704 0.87216 0.90544 0.87702 0.11506 0.18539 0.12611 1.17432 0.81414 0.73025 0.63813 0.88863 0.92098 0.82719 0.08179 0.18212 0.10112 1.17429 0.81423 0.72373 0.62325 0.88902 0.91535 0.85552 0.14369 0.19033 0.06164 1.17436 0.81416 0.73264 0.62925 0.80065 0.89126 0.92818 0.02565 0.16570 0.17477 1.17424 0.81411 0.72210 0.66475 0.85872 0.91989 0.90257 0.09716 0.17089 0.16158 1.17443 0.81392 0.74786 0.56341 0.90104 0.92230 0.75707 0.02743 0.17055 0.24905 1.17436 0.81378 0.74530 0.51098 0.90782 0.89210 0.79343 -0.04376 -0.19844 0.24916 1.17438 0.81373 0.74920 0.50231 0.87641 0.84246 0.87003 -0.05176 0.07133 -0.01281 1.17435 0.81370 0.74880 0.50631 0.79036 0.90138 0.90940 0.22076 -0.09995 -0.14743 1.17441 0.81382 0.75365 0.44494 0.87979 0.83486 0.85453 -0.09431 0.06343 -0.01306 1.17440 0.81380 0.75429 0.42432 0.77294 0.91613 0.89115 0.18174 -0.11825 -0.15119 1.17427 0.81414 0.72322 0.65961 0.88103 0.89941 0.88973 0.15041 0.18662 0.16998 1.17423 0.81412 0.71677 0.72052 0.88132 0.90897 0.89378 0.13351 0.21127 0.16820 1.17440 0.81396 0.75287 0.55365 0.89332 0.83561 0.88042 0.16096 0.14525 0.19212 1.17439 0.81395 0.75255 0.55279 0.77165 0.92020 0.91976 0.24610 0.04205 0.19683 1.17438 0.81401 0.75087 0.55048 0.88570 0.84831 0.88187 0.14329 0.12267 0.19609 1.17439 0.81401 0.75077 0.55584 0.77747 0.91620 0.91939 0.25645 0.07885 0.19840 1.17440 0.81413 0.75296 0.53122 0.88104 0.85157 0.87724 0.03914 0.19395 0.14127 1.17440 0.81414 0.75285 0.53515 0.77232 0.92157 0.91374 0.23889 0.04934 0.08654 1.17441 0.81414 0.75395 0.53398 0.89578 0.84806 0.86301 0.15206 0.16182 0.05868 1.17441 0.81415 0.75432 0.53364 0.76777 0.93663 0.89964 0.22672 0.14260 -0.01306 0.51110 0.29224 0.51612 0.27779 0.50913 0.31119 0.51397 0.29622 0.51171 0.28777 0.50938 0.30354 0.51550 0.28136 0.51698 0.27435 0.51034 0.32124 0.51330 0.29421 0.51551 0.27095 0.50947 0.30561 0.51734 0.28710 0.51231 0.28305 0.51394 0.29471 0.51184 0.31493 0.51582 0.26910 0.51092 0.28932 0.51071 0.23209 0.51534 0.25191 0.51306 0.26780 0.51030 0.25227 0.51457 0.27457 0.51013 0.26492 0.51740 0.23240 0.51626 0.24156 0.51702 0.25272 0.51675 0.24777 0.51632 0.25707 0.51626 0.25700 0.51644 0.25678 0.51631 0.25931</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.097071 -0.070179 -0.009066 -0.428143 -0.426999 -0.388250 -0.366147 -0.419267 -0.358669 -0.391043 -0.336611 -0.486014 -0.327067 0.155256 0.164711 0.182315 0.287936 0.340670 -0.548417 -0.622689 -0.402543 -0.390274 -0.367665 -0.441770 -0.256923 -0.258954 -0.255889 -0.236824 0.196658 0.206088 0.179682 0.189812 0.200517 0.187075 0.203141 0.208669 0.168421 0.192490 0.213540 0.184916 0.195559 0.204645 0.191347 0.173230 0.215077 0.199760 0.257206 0.232742 0.219138 0.237428 0.210856 0.224951 0.250202 0.242184 0.230259 0.235486 0.226612 0.226735 0.226778 0.224381</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.83795825e-01 -6.15624066e-02 2.24016813e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4672 -0.1565 0.5694</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7530</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-162.2465 -164.4103 -157.6090</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7825 -6.0950 -2.5386</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8246 -2.9884 3.8129 -3.7825 -6.0950 -2.5386</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.5514 -32.4044 -7.3849 -51.6363 10.7799 44.7768 -29.7365 -4.7356 -12.6152 24.1394</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18748.1957 -2891.7849 -1595.0963 -554.6105 -175.7772 -97.2153 82.0693 -19.7259 105.9680 -3706.1861 -3388.0793 -743.3762 -5.9407 59.9249 -36.9742</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1117.9001945</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.804E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.61E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.6130328,-2.2217866,2.8348194,-2.8121882,-4.5314552,-1.8873966</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H32N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1837958 -0.0615624 0.2240168</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="5.53353125"
                        y3="0.46107697"
                        z3="-0.66881446">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012436 -0.000006805 -0.000001060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002752 -0.000012891 -0.000008533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014876 -0.000011260 -0.000009546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007849 0.000000705 0.000006800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012304 0.000016559 -0.000002741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019657 -0.000002209 0.000020271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020767 -0.000001901 0.000003398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006830 -0.000005857 -0.000005400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015709 0.000019676 0.000010445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000170 -0.000001795 0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005272 -0.000012208 -0.000005501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013121 0.000021289 -0.000005391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012989 0.000003577 0.000017012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013114 -0.000020287 -0.000009321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019802 -0.000008968 0.000029513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001542 0.000034901 0.000010263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015601 -0.000003063 -0.000028854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000338 0.000006674 -0.000015319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000308 0.000007903 -0.000004637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014614 -0.000016546 -0.000015592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010065 0.000003907 0.000003017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007766 -0.000004760 -0.000002761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007778 -0.000004406 0.000002371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000644 -0.000008061 0.000003555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002625 -0.000006936 -0.000001466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003748 0.000006265 0.000000755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002184 0.000006754 0.000004257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000992 0.000001542 0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000814 0.000002972 0.000006897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005518 0.000004515 0.000011333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000599 -0.000007109 0.000007106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002140 0.000001426 -0.000002347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002648 -0.000001252 0.000006045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004185 0.000003413 -0.000008109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004174 -0.000002868 -0.000010079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003774 0.000000218 -0.000006854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000008602 0.000002152 -0.000005375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003675 0.000006086 0.000000606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001787 -0.000001713 0.000004761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001824 -0.000006679 -0.000008508</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000000464 0.000003923 -0.000001553</array>
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                        y3="0.45813895"
                        z3="-0.28143283"/>
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                        z3="-1.1315548"/>
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                        z3="-0.24419054"/>
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                        id="a59"
                        x3="-6.89428624"
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                        id="a60"
                        x3="-2.48716815"
                        y3="-5.19763078"
                        z3="0.2570214"/>
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               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2915999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H32N2/c1-3-11-24-21(8-1)14-15-22-9-2-4-12-25(22)26(24)13-7-16-27-18-19-28-17-6-5-10-23(28)20-27/h1-4,8-9,11-13,23H,5-7,10,14-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,8,10,12,23,24,4,21,22,13,19,20,11,7,9,6,5,17,18,3,15,16,14,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,21.3,22.3,24.3,25.3,26.3/rA:60NNCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s2s6;s7s8;s2;s11;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s16;s17;s18;s21;s22;s23s25;s24s26;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H32N2)]</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">#pfreq=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="N"
                        id="a1"
                        x3="5.53353"
                        y3="0.46108"
                        z3="-0.66881"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.64837"
                        y3="0.45814"
                        z3="-0.28143"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.9468"
                        y3="0.24226"
                        z3="0.68518"/>
                  <atom elementType="C"
                        id="a4"
                        x3="5.9007"
                        y3="0.77775"
                        z3="1.77513"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.57494"
                        y3="0.93834"
                        z3="0.77326"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.60293"
                        y3="-0.00317"
                        z3="-1.72701"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.86768"
                        y3="-0.17552"
                        z3="-0.81256"/>
                  <atom elementType="C"
                        id="a8"
                        x3="7.30567"
                        y3="0.14686"
                        z3="1.65933"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.24485"
                        y3="0.70463"
                        z3="-1.6167"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.86226"
                        y3="0.36096"
                        z3="0.23377"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.28755"
                        y3="1.02351"
                        z3="-0.12755"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.2151"
                        y3="0.24777"
                        z3="-0.93503"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.15976"
                        y3="0.84803"
                        z3="-0.74251"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.31888"
                        y3="0.19779"
                        z3="-0.40471"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.6006"
                        y3="0.97809"
                        z3="-0.27698"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.36505"
                        y3="-1.29122"
                        z3="-0.22392"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.57386"
                        y3="0.78861"
                        z3="0.7557"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.73654"
                        y3="-1.84306"
                        z3="1.03495"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.47818"
                        y3="-0.21547"
                        z3="1.91005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.11416"
                        y3="-0.90318"
                        z3="2.16414"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.8610"
                        y3="1.96332"
                        z3="-1.27728"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.04244"
                        y3="-2.1610"
                        z3="-1.29605"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.74218"
                        y3="1.59837"
                        z3="0.74464"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.77329"
                        y3="-3.24883"
                        z3="1.19295"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.02365"
                        y3="2.7563"
                        z3="-1.26937"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.08776"
                        y3="-3.56339"
                        z3="-1.13156"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.97909"
                        y3="2.57263"
                        z3="-0.24419"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.45302"
                        y3="-4.1110"
                        z3="0.11908"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.78285"
                        y3="-0.85563"
                        z3="0.85622"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.12748"
                        y3="0.71984"
                        z3="1.76117"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.73982"
                        y3="2.04534"
                        z3="0.70352"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.46288"
                        y3="0.57221"
                        z3="2.77172"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.98132"
                        y3="1.87758"
                        z3="1.66422"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.43254"
                        y3="-1.10864"
                        z3="-1.66533"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.0554"
                        y3="0.21871"
                        z3="-2.71253"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.23686"
                        y3="0.03179"
                        z3="-1.83531"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.79422"
                        y3="-1.29162"
                        z3="-0.70593"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.24102"
                        y3="-0.94115"
                        z3="1.86858"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.98782"
                        y3="0.5816"
                        z3="2.41443"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.38721"
                        y3="1.80086"
                        z3="-1.80107"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.57147"
                        y3="0.31069"
                        z3="-2.39886"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.02218"
                        y3="1.44207"
                        z3="0.0561"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.83748"
                        y3="-0.14878"
                        z3="0.11227"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.25423"
                        y3="2.10849"
                        z3="-0.41395"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.02072"
                        y3="0.96856"
                        z3="0.94519"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.47776"
                        y3="0.28406"
                        z3="-2.01364"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.24163"
                        y3="-0.81412"
                        z3="-0.63701"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.2073"
                        y3="1.94379"
                        z3="-0.84737"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.78333"
                        y3="0.30894"
                        z3="2.83755"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.23754"
                        y3="-1.00817"
                        z3="1.74531"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.17935"
                        y3="-1.46423"
                        z3="3.11499"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.33441"
                        y3="-0.12739"
                        z3="2.29471"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.13967"
                        y3="2.07654"
                        z3="-2.09392"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.77014"
                        y3="-1.72967"
                        z3="-2.26612"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.48048"
                        y3="1.45629"
                        z3="1.54486"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.05094"
                        y3="-3.67026"
                        z3="2.16717"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.18948"
                        y3="3.49623"
                        z3="-2.06027"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-1.84082"
                        y3="-4.22173"
                        z3="-1.97193"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.89429"
                        y3="3.17454"
                        z3="-0.21885"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-2.48717"
                        y3="-5.19763"
                        z3="0.25702"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
               </bondArray>
               <formula concise="C26H32N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2915999999998</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/C26H32N2/c1-3-11-24-21(8-1)14-15-22-9-2-4-12-25(22)26(24)13-7-16-27-18-19-28-17-6-5-10-23(28)20-27/h1-4,8-9,11-13,23H,5-7,10,14-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,8,10,12,23,24,4,21,22,13,19,20,11,7,9,6,5,17,18,3,15,16,14,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,21.3,22.3,24.3,25.3,26.3/rA:60NNCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s2s6;s7s8;s2;s11;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s16;s17;s18;s21;s22;s23s25;s24s26;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6100.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=000214479-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000214479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000305 0.000082 0.071807 0.022313</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.921860e-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">2444.7470060344</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">800</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C26H32N2</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="N"
                                 id="a1"
                                 x3="-5.315793"
                                 y3="-0.462906"
                                 z3="-0.578769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.428702"
                                 y3="-0.449789"
                                 z3="-0.20624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.716731"
                                 y3="-0.030046"
                                 z3="0.717066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.673473"
                                 y3="-0.355649"
                                 z3="1.884668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.35733"
                                 y3="-0.727378"
                                 z3="0.917194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.383452"
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
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                           </atom>
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                                 id="a35"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.018202"
                                 y3="-0.204103"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.544371"
                                 y3="1.282172"
                                 z3="-0.907354">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.981462"
                                 y3="1.379673"
                                 z3="1.690713">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.752619"
                                 y3="-0.014608"
                                 z3="2.488046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.201477"
                                 y3="-2.01527"
                                 z3="-1.475164">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.362307"
                                 y3="-0.663179"
                                 z3="-2.318401">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.817434"
                                 y3="-1.259797"
                                 z3="0.308916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.603086"
                                 y3="0.333011"
                                 z3="0.098232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.065886"
                                 y3="-2.125179"
                                 z3="-0.062529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.803066"
                                 y3="-0.776961"
                                 z3="1.083974">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.266105"
                                 y3="-0.611954"
                                 z3="-1.949585">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.001323"
                                 y3="0.698021"
                                 z3="-0.778801">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.395501"
                                 y3="-2.083023"
                                 z3="-0.525034">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.023768"
                                 y3="0.081433"
                                 z3="2.820131">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.495216"
                                 y3="1.186462"
                                 z3="1.519857">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.4543"
                                 y3="1.906315"
                                 z3="2.799179">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.579918"
                                 y3="0.466643"
                                 z3="2.218901">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.317305"
                                 y3="-2.461079"
                                 z3="-1.737172">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.016697"
                                 y3="1.286987"
                                 z3="-2.545203">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.691524"
                                 y3="-1.299781"
                                 z3="1.734492">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.360432"
                                 y3="3.922855"
                                 z3="1.49298">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.340938"
                                 y3="-3.893655"
                                 z3="-1.470618">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.134854"
                                 y3="3.791143"
                                 z3="-2.676107">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.062788"
                                 y3="-3.298549"
                                 z3="0.284871">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="2.812844"
                                 y3="5.116568"
                                 z3="-0.645847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a46" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                        </bondArray>
                        <formula concise="C26H32N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2915999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H32N2/c1-3-11-24-21(8-1)14-15-22-9-2-4-12-25(22)26(24)13-7-16-27-18-19-28-17-6-5-10-23(28)20-27/h1-4,8-9,11-13,23H,5-7,10,14-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,8,10,12,23,24,4,21,22,13,19,20,11,7,9,6,5,17,18,3,15,16,14,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,21.3,22.3,24.3,25.3,26.3/rA:60NNCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s2s6;s7s8;s2;s11;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s16;s17;s18;s21;s22;s23s25;s24s26;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3234034 0.0668089 0.0621376</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= 27028 NPrTT= 136144 LenC2= 21001 LenP2D= 62948.</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= 344 RedAO= T EigKep= 4.91D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 326 326 326 327 328 MxSgAt= 60 MxSgA2= 60.</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">-1117.46376915660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.62577190909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162002752497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88866904299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262897133900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88687134102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001797701978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.89735082714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010479486128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.89956000893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002209181783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.89963017155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070162623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.89964065347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010481925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.89999979398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000359140509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90002993194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030137952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90002732705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002604891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90003044011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003113066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90003045126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90003045216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90003045248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.90003045251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1117.90003045</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.111900464716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.484675509123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.810128007920e+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=      378382 IEndB=      378382 NGot=   402653184 MDV=   402410123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402410123 LenY=   402291346</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 402652236 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 870000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 4.57D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.11D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 3.04D-01 4.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 8.84D-05 6.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">112 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.65D-08 1.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 3.49D-12 1.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.57D-15 3.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.59D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 859 with 183 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 292.99 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">342.521 -23.476 287.470 27.772 10.600 248.973</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">501.195 -16.849 531.546 82.767 41.316 476.412</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">PT9601.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T07:40:07.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-13.98148 -13.97868 -9.91488 -9.91390 -9.91248 -9.91188 -9.91004 -9.90951 -9.90932 -9.90919 -9.90821 -9.90811 -9.90779 -9.90128 -9.90028 -9.90016 -9.89992 -9.89959 -9.89928 -9.89874 -9.89848 -9.89751 -9.89709 -9.89694 -9.89052 -9.88679 -9.88503 -9.88455 -0.85198 -0.81642 -0.78930 -0.76965 -0.73114 -0.72004 -0.71821 -0.69577 -0.68057 -0.67969 -0.66935 -0.65791 -0.64511 -0.62564 -0.59071 -0.57684 -0.57252 -0.55691 -0.55137 -0.53566 -0.53190 -0.52127 -0.50709 -0.49014 -0.48470 -0.48120 -0.44991 -0.44254 -0.43364 -0.42371 -0.41716 -0.41486 -0.40720 -0.40444 -0.40366 -0.40150 -0.38983 -0.38560 -0.38051 -0.37921 -0.37547 -0.36523 -0.36387 -0.36085 -0.35359 -0.34761 -0.34393 -0.33824 -0.33281 -0.33044 -0.32213 -0.31898 -0.31385 -0.31181 -0.30616 -0.30301 -0.30028 -0.29369 -0.28915 -0.28843 -0.28603 -0.28491 -0.27790 -0.27557 -0.26331 -0.25799 -0.24429 -0.21735 -0.21336 -0.20777 -0.19228 -0.15854 -0.15836</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.05383 -0.03536 -0.02837 -0.02720 0.00643 0.08081 0.08703 0.09053 0.09212 0.09538 0.09669 0.10196 0.10369 0.10908 0.11151 0.11257 0.11379 0.12271 0.12875 0.13151 0.13195 0.13512 0.13776 0.14082 0.14315 0.14426 0.14499 0.15236 0.15473 0.15595 0.15746 0.16172 0.16450 0.16982 0.17041 0.17928 0.18083 0.18437 0.18802 0.19154 0.19258 0.19485 0.19809 0.19995 0.20539 0.20869 0.21073 0.21188 0.21681 0.21823 0.22073 0.22577 0.22712 0.23166 0.23615 0.23809 0.24054 0.24830 0.25301 0.25631 0.26315 0.26496 0.26827 0.27582 0.27857 0.28297 0.28952 0.29458 0.29873 0.30258 0.30651 0.31463 0.31553 0.32090 0.32843 0.33298 0.33741 0.34125 0.34333 0.34845 0.35359 0.35652 0.35974 0.36068 0.36439 0.36575 0.36979 0.37397 0.37676 0.37977 0.38369 0.38841 0.39089 0.39349 0.39793 0.40248 0.40816 0.41375 0.41772 0.41861 0.42378 0.43176 0.43475 0.43709 0.44328 0.44699 0.45238 0.45465 0.45522 0.46227 0.46698 0.47968 0.48110 0.49101 0.50016 0.50184 0.50907 0.51571 0.52066 0.52493 0.53003 0.53240 0.53832 0.54824 0.55496 0.56378 0.56988 0.57968 0.58075 0.59604 0.60081 0.60901 0.61987 0.63258 0.63537 0.63902 0.64840 0.65472 0.66135 0.67299 0.68607 0.69434 0.72738 0.73365 0.75768 0.76288 0.77972 0.78978 0.79442 0.81804 0.82795 0.83938 0.84379 0.85851 0.86306 0.89214 0.90287 0.91104 0.91481 0.93094 0.94077 0.94477 0.94791 0.95580 0.96084 0.96347 0.97773 0.97976 0.99187 1.00291 1.01911 1.02049 1.02275 1.02764 1.03390 1.04584 1.05505 1.06759 1.07822 1.09943 1.10655 1.11132 1.12986 1.13335 1.14171 1.14917 1.15481 1.16504 1.17019 1.17499 1.18995 1.19092 1.19884 1.20842 1.21090 1.22178 1.23973 1.24440 1.25442 1.26544 1.28144 1.30459 1.31648 1.32643 1.33304 1.37138 1.41826 1.45304 1.46129 1.46964 1.49974 1.50684 1.54070 1.59442 1.63992 22.31328 22.43609 22.48495 22.52523 22.55651 22.57680 22.58557 22.58854 22.59077 22.60327 22.61613 22.62130 22.63077 22.64346 22.67818 22.68181 22.68325 22.68819 22.69210 22.69843 22.70327 22.71539 22.72852 22.77454 22.79812 22.81341 31.56872 31.57462</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.097192 -0.070278 -0.009091 -0.427659 -0.426863 -0.387973 -0.366068 -0.419589 -0.358698 -0.390894 -0.336485 -0.485938 -0.327270 0.155021 0.164620 0.182769 0.288030 0.340748 -0.548328 -0.622978 -0.402459 -0.390386 -0.367588 -0.441720 -0.256949 -0.259020 -0.255954 -0.236832 0.196630 0.206069 0.179628 0.189760 0.200407 0.186995 0.203079 0.208662 0.168377 0.192501 0.213532 0.184887 0.195530 0.204599 0.191348 0.173169 0.215065 0.199739 0.257139 0.232768 0.219149 0.237450 0.210927 0.225056 0.250183 0.242181 0.230247 0.235448 0.226580 0.226768 0.226776 0.224377</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.097192 -0.070278 0.187538 -0.037492 -0.041166 0.002100 0.010971 -0.013556 0.021719 0.005053 0.051749 -0.029061 -0.094502 0.155021 0.164620 0.182769 0.288030 0.340748 -0.091729 -0.186995 -0.152277 -0.148205 -0.137341 -0.206272 -0.030369 -0.032253 -0.029178 -0.012456</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.81085202e-01 1.01997332e-01 2.10991577e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.42521412e+02 -2.34758405e+01 2.87470251e+02 2.77717784e+01 1.06001948e+01 2.48973444e+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">-15.1350 -6.1775 -3.7964 -0.0009 -0.0002 0.0008 4.6384 15.0374 25.1562</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">-12.1472 14.0931 24.7948 41.8963 49.1631 72.1757 94.2925 110.8986 123.4935 136.3404 142.8912 156.4146 182.3038 192.6239 211.4767 241.7163 253.8394 271.2292 303.4021 309.2195 319.5760 330.2604 340.8862 362.2641 372.4224 400.7239 422.3828 428.2785 436.3759 454.3529 463.3876 476.6758 487.2823 501.8398 530.3430 533.8780 555.3244 583.8007 590.7984 618.4002 629.1101 658.7825 680.6073 719.6189 720.6075 743.0253 761.9158 767.3646 772.1531 775.5837 796.8893 801.0739 819.2656 851.4859 861.5298 866.8805 873.2016 879.8791 891.6087 893.7402 920.2622 923.7921 947.1679 951.7966 970.9470 972.3837 984.1419 986.3244 988.4008 1004.1785 1015.9672 1031.7061 1036.1231 1039.2094 1052.6922 1057.6059 1069.7545 1075.7311 1085.9864 1101.9339 1106.9032 1112.6532 1123.1452 1130.3690 1138.0231 1138.5902 1149.2015 1163.9906 1166.0432 1172.9773 1175.1194 1178.8819 1192.3198 1195.7921 1214.7384 1217.8160 1223.0631 1229.8263 1243.2230 1253.6460 1265.3592 1266.1728 1277.0495 1283.6257 1285.7030 1291.3748 1292.7472 1307.2698 1326.5842 1333.2460 1336.2304 1341.2558 1344.5869 1348.6759 1353.6087 1356.0360 1358.2991 1360.4995 1375.9312 1377.0927 1391.5061 1393.8283 1427.4512 1439.3993 1446.3139 1447.9627 1451.7733 1455.2721 1458.5763 1460.5119 1461.9845 1468.0527 1470.7355 1476.5483 1479.2312 1480.6251 1483.4173 1575.5429 1582.7056 1603.5990 1609.6353 1634.5942 2816.8507 2825.4078 2828.2131 2845.9700 2852.9849 2866.1664 2954.3134 2959.0506 2967.6213 2976.5045 2983.3820 2985.1670 3012.5659 3016.1994 3017.8751 3021.0878 3024.7669 3032.1894 3039.5729 3040.4907 3045.0812 3052.2008 3060.7933 3078.2480 3107.8687 3115.2024 3125.7189 3126.0734 3140.0690 3140.9833 3159.3637 3159.7355</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">3.4710 3.9165 4.5459 4.4004 4.2749 4.0499 3.6148 2.6446 3.7924 2.8661 2.8702 3.8844 2.7190 3.4861 2.3209 2.1435 3.3530 3.4576 1.9914 4.4987 2.3162 2.8609 3.3277 2.1320 3.4406 3.0352 3.5833 3.5520 3.2905 3.0035 3.0586 3.6500 3.1464 2.5476 3.6098 3.5367 2.3976 3.0301 2.9647 2.5723 5.1442 4.5612 4.5293 3.0549 3.2226 2.0875 1.5916 1.6477 2.3419 1.8412 2.2689 3.0183 1.5229 1.7787 1.7050 1.6233 1.7422 1.4557 1.5393 2.3420 2.6410 2.4650 1.4971 1.3992 1.6011 2.1760 1.3317 1.3285 2.1636 2.1658 2.0461 2.7972 3.1745 2.3135 2.0238 2.2560 2.0338 2.3744 2.2974 1.7990 2.1516 2.1417 2.1463 2.3593 2.1909 2.3598 2.6647 1.7924 1.3092 1.0718 1.1171 1.5138 1.7323 1.4585 1.2982 1.8113 1.5338 1.5387 1.3128 1.6379 1.2650 1.2843 1.2599 1.3248 1.4117 1.4399 1.4767 1.3736 1.5493 1.3020 1.3687 1.3702 1.3706 1.3715 2.2786 1.6955 1.7006 1.4293 3.2555 4.1521 1.5101 1.4430 2.2255 2.2720 1.0864 1.1744 1.0880 1.0882 1.0947 1.0809 1.0922 1.0987 1.1308 1.0945 1.1014 2.4106 2.5068 6.5096 6.7516 6.0686 6.4501 8.2028 1.0749 1.0721 1.0721 1.0720 1.0700 1.0687 1.0675 1.0613 1.0616 1.0610 1.0637 1.0621 1.0957 1.0877 1.0869 1.0890 1.0893 1.0955 1.1001 1.0897 1.1012 1.1036 1.0915 1.0898 1.0874 1.0865 1.0869 1.0879 1.0940 1.0933 1.1007 1.1008</array>
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               <property>
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</module>
