<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280360</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.51311"
                        y3="1.75631"
                        z3="0.07746"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.80338"
                        y3="-0.13038"
                        z3="0.18021"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.59799"
                        y3="-0.28632"
                        z3="-0.0022"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.06262"
                        y3="0.69264"
                        z3="0.1343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.94887"
                        y3="-1.61763"
                        z3="0.13306"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.14237"
                        y3="1.62159"
                        z3="1.36277"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.15848"
                        y3="1.50514"
                        z3="-1.17325"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.89668"
                        y3="-2.10406"
                        z3="1.25096"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4433"
                        y3="-2.07498"
                        z3="-1.2566"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.45538"
                        y3="2.41318"
                        z3="1.33519"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.47287"
                        y3="2.29487"
                        z3="-1.2014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.03111"
                        y3="-3.63073"
                        z3="1.20237"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.58202"
                        y3="-3.6017"
                        z3="-1.29498"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.59926"
                        y3="3.20659"
                        z3="0.02807"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.50472"
                        y3="-4.10834"
                        z3="-0.17754"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.43638"
                        y3="0.53539"
                        z3="0.07984"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.94444"
                        y3="0.18806"
                        z3="-0.05017"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.96138"
                        y3="-0.79205"
                        z3="-0.08345"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.27655"
                        y3="1.55434"
                        z3="-0.07368"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.29627"
                        y3="-0.39042"
                        z3="-0.14142"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.61812"
                        y3="1.92989"
                        z3="-0.13111"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.63228"
                        y3="0.96631"
                        z3="-0.16549"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.9230"
                        y3="-0.03042"
                        z3="0.17369"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.05789"
                        y3="-2.08516"
                        z3="0.32084"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.27662"
                        y3="2.32055"
                        z3="1.35757"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.05615"
                        y3="1.03856"
                        z3="2.29565"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.08255"
                        y3="0.8424"
                        z3="-2.0517"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.29661"
                        y3="2.20561"
                        z3="-1.24043"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.89473"
                        y3="-1.63294"
                        z3="1.14187"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.51678"
                        y3="-1.77848"
                        z3="2.23752"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.74514"
                        y3="-1.73028"
                        z3="-2.04191"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.41591"
                        y3="-1.60253"
                        z3="-1.49361"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.48888"
                        y3="3.10462"
                        z3="2.19846"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.31606"
                        y3="1.72913"
                        z3="1.45807"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.33367"
                        y3="1.60148"
                        z3="-1.24712"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.52026"
                        y3="2.90268"
                        z3="-2.1248"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.74272"
                        y3="-3.96575"
                        z3="1.98118"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.06325"
                        y3="-4.10561"
                        z3="1.45388"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.5861"
                        y3="-4.07629"
                        z3="-1.20519"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.97768"
                        y3="-3.91471"
                        z3="-2.2802"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.57017"
                        y3="3.73405"
                        z3="0.01011"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.81915"
                        y3="3.99265"
                        z3="-0.01384"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.55012"
                        y3="-5.21333"
                        z3="-0.19851"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.53888"
                        y3="-3.75702"
                        z3="-0.35954"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.48367"
                        y3="-1.30563"
                        z3="0.02355"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.71833"
                        y3="-1.8498"
                        z3="-0.06521"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.48976"
                        y3="2.31649"
                        z3="-0.04639"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.08209"
                        y3="-1.14463"
                        z3="-0.1677"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.87566"
                        y3="2.98907"
                        z3="-0.14922"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.67398"
                        y3="1.27108"
                        z3="-0.21035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
               </bondArray>
               <formula concise="C19H28N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</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/C19H28N2O/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11,17-18,20H,2-3,6-9,12-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,15,20,21,10,11,12,13,18,19,6,7,8,9,17,4,5,16,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,22.1/rA:50O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s3;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;s22;/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-14236.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=000280360.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">000280360</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 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 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="50">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">16 4 5 16 16 17 45 6 7 23 8 9 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 14 35 36 15 37 38 15 39 40 41 42 43 44 18 19 20 46 21 47 22 48 22 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.2233 1.505 1.4951 1.4108 1.4252 1.4284 1.026 1.5422 1.5424 1.1246 1.5442 1.5443 1.1258 1.5334 1.1127 1.1035 1.5336 1.103 1.1127 1.5333 1.109 1.1062 1.5335 1.1059 1.107 1.5358 1.1065 1.1063 1.5358 1.1063 1.1065 1.5351 1.1069 1.107 1.5352 1.1069 1.1069 1.1051 1.1082 1.1061 1.1073 1.4128 1.4063 1.3952 1.0855 1.3943 1.0957 1.3979 1.0895 1.3994 1.0902 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">4 4 5 16 16 17 2 2 2 6 6 7 2 2 2 8 8 9 4 4 4 10 10 25 4 4 4 11 11 27 5 5 5 12 12 29 5 5 5 13 13 31 6 6 6 14 14 33 7 7 7 14 14 35 8 8 8 15 15 37 9 9 9 15 15 39 10 10 10 11 11 41 12 12 12 13 13 43 1 1 2 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">5 16 16 17 45 45 6 7 23 7 23 23 8 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 15 39 40 39 40 40 11 41 42 41 42 42 13 43 44 43 44 44 2 3 3 18 19 19 20 46 46 21 47 47 22 48 48 22 49 49 21 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">117.4897 118.3603 123.5533 125.3619 118.7191 115.8371 110.3864 111.4648 106.706 110.7783 108.652 108.7143 110.5022 110.741 108.7127 111.2009 107.2963 108.2656 109.9314 109.537 110.556 109.9904 110.7853 105.9661 109.882 110.7531 109.5527 110.7183 109.7903 106.0724 110.1515 110.3242 110.0065 109.9341 110.5743 105.7687 110.2634 110.1568 110.3393 110.4668 109.8812 105.6416 111.2361 109.5396 110.1802 109.7754 109.9438 106.0315 111.1934 110.1741 109.5652 109.945 109.782 106.0502 111.4257 109.5984 110.0747 109.8748 109.9065 105.807 111.3902 110.0866 109.6423 109.8917 109.8603 105.8185 111.5263 110.0427 109.4301 110.0376 109.4417 106.2176 111.4818 109.908 109.7055 109.9102 109.6941 105.9924 121.7523 121.6126 116.6308 116.6744 123.0825 120.2416 119.3387 120.9621 119.6992 119.3142 120.3844 120.3015 120.6689 119.4594 119.8716 120.8547 119.3181 119.8272 119.5819 120.2324 120.1857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">5 5 5 16 16 16 4 4 4 16 16 16 4 4 5 5 17 17 45 45 16 16 45 45 2 2 2 7 7 7 23 23 23 2 2 2 6 6 6 23 23 23 2 2 2 9 9 9 24 24 24 2 2 2 8 8 8 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 3 3 19 19 3 3 18 18 17 17 46 46 17 17 47 47 18 18 48 48 19 19 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 16 16 16 16 17 17 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">6 7 23 6 7 23 8 9 24 8 9 24 1 3 1 3 1 2 1 2 18 19 18 19 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 15 39 40 15 39 40 15 39 40 11 41 42 11 41 42 11 41 42 10 41 42 10 41 42 10 41 42 13 43 44 13 43 44 13 43 44 12 43 44 12 43 44 12 43 44 20 46 20 46 21 47 21 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">123.461 -112.9806 5.572 -65.076 58.4824 177.0349 -54.6395 69.0335 -172.1426 134.3788 -101.9481 16.8758 6.5999 -174.1488 177.508 -3.2407 2.1463 -177.1061 178.7104 -0.542 177.8632 -2.5712 1.211 -179.2234 -177.7044 61.3295 -55.0802 58.3404 -62.6257 -179.0354 -61.0177 178.0161 61.6064 178.2495 55.6111 -61.0528 -58.415 178.9467 62.2828 60.9057 -61.7326 -178.3966 -179.5416 58.9109 -57.4017 57.0513 -64.4962 179.1912 -61.1705 177.282 60.9694 179.7228 57.5435 -58.7123 -57.0067 -179.1859 64.5583 60.6287 -61.5505 -177.8063 -56.3621 -177.901 65.8263 64.3311 -57.2078 -173.4805 -178.8508 59.6104 -56.6624 56.5149 -65.6419 178.0512 179.1738 57.017 -59.2898 -64.0393 173.8039 57.497 -55.9579 -177.7866 66.239 65.8215 -56.0072 -171.9817 -177.7615 60.4098 -55.5647 55.7848 -66.3774 177.6018 177.781 55.6188 -60.402 -66.0518 171.786 55.7652 55.1545 177.5644 -66.0806 176.5557 -61.0344 55.3206 -67.1707 55.2391 171.5941 -55.2337 -177.6464 65.9947 67.0559 -55.3569 -171.7158 -176.6434 60.9438 -55.415 55.3914 177.5153 -66.3197 177.0598 -60.8162 55.3488 -66.9024 55.2215 171.3865 -55.2621 -177.3849 66.4555 67.0126 -55.1101 -171.2698 -176.9526 60.9246 -55.235 179.5027 -0.458 -0.076 179.9633 -179.5031 0.5442 0.0476 -179.9052 0.054 -179.9679 -179.9848 -0.0067 0.0033 -179.9925 179.956 -0.0398 -0.0039 179.981 -179.9819 0.003 -0.0253 179.9898 179.9705 -0.0144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 15540 LenP2D= 48321.</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= 276 RedAO= T EigKep= 8.03D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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 14 out of a maximum of 300</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="144">0.00409 0.00457 0.00468 0.00491 0.00496 0.00503 0.00582 0.00599 0.00825 0.01226 0.01315 0.01349 0.01774 0.01780 0.01823 0.01854 0.01937 0.01979 0.02034 0.02078 0.02105 0.02116 0.02122 0.02135 0.02137 0.02250 0.03672 0.03693 0.03769 0.03847 0.03920 0.04008 0.04138 0.04265 0.04752 0.04761 0.04812 0.04817 0.04884 0.04937 0.05184 0.05285 0.05435 0.05496 0.05561 0.05593 0.05645 0.06009 0.06072 0.06477 0.06552 0.07886 0.07964 0.08011 0.08032 0.08042 0.08100 0.08104 0.08107 0.08122 0.08145 0.08250 0.08359 0.08642 0.08674 0.11994 0.12020 0.12024 0.12070 0.14330 0.14818 0.15842 0.15947 0.16000 0.16000 0.16008 0.16034 0.16107 0.16208 0.18750 0.19521 0.21181 0.21446 0.21958 0.22003 0.23112 0.23491 0.25186 0.25485 0.26585 0.27075 0.27211 0.27226 0.27716 0.27833 0.28465 0.28494 0.28647 0.28753 0.28937 0.29164 0.29289 0.31016 0.31516 0.31967 0.32251 0.32693 0.32744 0.32795 0.32890 0.32920 0.32931 0.32934 0.32943 0.32954 0.32972 0.32981 0.33000 0.33005 0.33014 0.33037 0.33084 0.33134 0.33318 0.33359 0.33855 0.34767 0.34804 0.34911 0.35295 0.35309 0.37427 0.40033 0.40884 0.41578 0.42970 0.43755 0.44512 0.45603 0.45994 0.48660 0.52066 0.62674 0.78391</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.19106407D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="307">2.40527 2.83340 2.82162 2.64933 2.66989 2.68664 1.92826 2.93315 2.93149 2.09614 2.93670 2.93676 2.09427 2.92565 2.08658 2.09179 2.92590 2.09368 2.08700 2.92559 2.09303 2.09032 2.92592 2.09387 2.09539 2.92435 2.09234 2.10007 2.92438 2.09958 2.09239 2.92372 2.09155 2.09751 2.92361 2.09844 2.09158 2.09288 2.09547 2.09164 2.09693 2.69058 2.68720 2.66290 2.07626 2.66761 2.06129 2.67304 2.07106 2.67183 2.07160 2.06956 2.05713 2.06572 2.15989 2.23057 2.05053 2.00002 1.97762 1.96590 1.83697 1.94068 1.87413 1.85893 1.96755 1.96274 1.87540 1.93608 1.82762 1.88648 1.93342 1.89079 1.91311 1.92588 1.92441 1.87501 1.93172 1.90884 1.90251 1.92569 1.91595 1.87820 1.93224 1.92292 1.90697 1.89865 1.93021 1.87194 1.94559 1.91532 1.90191 1.93088 1.90780 1.86013 1.94400 1.91330 1.91462 1.92532 1.90320 1.86155 1.94422 1.91584 1.91122 1.90446 1.92476 1.86151 1.94522 1.91269 1.91109 1.92591 1.90641 1.86055 1.94366 1.90928 1.91709 1.90320 1.92752 1.86114 1.93545 1.92506 1.90413 1.92406 1.90499 1.86873 1.93798 1.92347 1.90655 1.92264 1.90708 1.86453 2.14009 2.12931 2.01353 2.04084 2.16166 2.08066 2.10540 2.08963 2.08815 2.08408 2.07951 2.11949 2.09991 2.08484 2.09844 2.12034 2.07231 2.09052 2.07595 2.10229 2.10493 1.87434 -2.18679 -0.16837 -1.23632 0.98573 3.00416 -0.93069 1.27395 -2.93539 2.17816 -1.90038 0.17346 0.25015 -2.86762 -2.85855 0.30686 0.19766 -2.96759 -2.87073 0.24720 -3.12825 0.02190 -0.05807 3.09207 -3.07173 1.09678 -0.94424 0.97627 -1.13840 3.10377 -1.05092 3.11759 1.07657 3.06432 0.93918 -1.10997 -0.97738 -3.10252 1.13151 1.05913 -1.06601 -3.11516 -3.09178 1.09045 -0.96188 0.97254 -1.12842 3.10244 -1.05843 3.12380 1.07147 3.09703 0.95171 -1.07903 -0.96465 -3.10997 1.14247 1.02970 -1.11563 3.13682 -0.97396 -3.10974 1.13483 1.11986 -1.01592 -3.05453 -3.09482 1.05259 -0.98602 0.97753 -1.13381 3.11132 3.09274 0.98140 -1.05666 -1.12337 3.04848 1.01042 -0.98430 -3.12123 1.12695 1.13107 -1.00586 -3.04087 -3.10053 1.04573 -0.98928 0.95999 -1.14502 3.10097 3.09639 0.99138 -1.04582 -1.14367 3.03450 0.99730 0.97324 3.10976 -1.12545 3.10208 -1.04459 1.00339 -1.14223 0.99429 3.04227 -0.97545 -3.11255 1.12273 1.14253 -0.99457 -3.04248 -3.10142 1.04467 -1.00324 0.97863 3.11396 -1.12582 3.10793 -1.03991 1.00349 -1.13535 0.99999 3.04339 -0.96220 -3.09801 1.14193 1.14638 -0.98943 -3.03267 -3.09716 1.05020 -0.99304 -3.13022 0.00905 0.00324 -3.14068 3.12506 -0.03187 -0.00780 3.11846 0.00271 -3.14078 -3.13656 0.00313 0.00663 -3.14088 -3.11927 0.01641 -0.00399 3.14102 3.13952 0.00135 -0.00070 3.13747 -3.13632 0.00185</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000098 0.000014 0.007363 0.001538</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">-2.002797e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">16 4 5 16 16 17 45 6 7 23 8 9 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 14 35 36 15 37 38 15 39 40 41 42 43 44 18 19 20 46 21 47 22 48 22 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.2728 1.4994 1.4931 1.402 1.4129 1.4217 1.0204 1.5522 1.5513 1.1092 1.554 1.5541 1.1082 1.5482 1.1042 1.1069 1.5483 1.1079 1.1044 1.5481 1.1076 1.1061 1.5483 1.108 1.1088 1.5475 1.1072 1.1113 1.5475 1.111 1.1072 1.5472 1.1068 1.11 1.5471 1.1105 1.1068 1.1075 1.1089 1.1068 1.1096 1.4238 1.422 1.4091 1.0987 1.4116 1.0908 1.4145 1.096 1.4139 1.0962 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">4 4 5 16 16 17 2 2 2 6 6 7 2 2 2 8 8 9 4 4 4 10 10 25 4 4 4 11 11 27 5 5 5 12 12 29 5 5 5 13 13 31 6 6 6 14 14 33 7 7 7 14 14 35 8 8 8 15 15 37 9 9 9 15 15 39 10 10 10 11 11 41 12 12 12 13 13 43 1 1 2 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">5 16 16 17 45 45 6 7 23 7 23 23 8 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 15 39 40 39 40 40 11 41 42 41 42 42 13 43 44 43 44 44 2 3 3 18 19 19 20 46 46 21 47 47 22 48 48 22 49 49 21 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">117.8597 118.3741 123.7389 127.7998 117.4817 114.5986 113.329 112.6408 105.24 111.1952 107.3687 106.5026 112.7272 112.4564 107.4461 110.9288 104.7207 108.0945 110.7748 108.3333 109.6163 110.3462 110.2588 107.4303 110.6826 109.3672 109.0054 110.3329 109.7728 107.6153 110.7092 110.1727 109.2624 108.7863 110.5924 107.2551 111.4731 109.7415 108.9708 110.6319 109.3084 106.5782 111.3829 109.6234 109.7005 110.3122 109.0452 106.6593 111.3959 109.7704 109.5034 109.1172 110.2804 106.6573 111.4535 109.5886 109.4973 110.3465 109.228 106.6027 111.3627 109.3931 109.8415 109.0451 110.4388 106.6363 110.8931 110.2975 109.0991 110.2397 109.1483 107.0708 111.0372 110.2063 109.2378 110.1594 109.2675 106.8309 122.6345 121.9969 115.3539 116.9358 123.8484 119.214 120.63 119.7276 119.6423 119.4087 119.1477 121.4377 120.3155 119.4526 120.2319 121.4862 118.7352 119.7778 118.944 120.4527 120.6031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="155">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">5 5 5 16 16 16 4 4 4 16 16 16 4 4 5 5 17 17 45 45 16 16 45 45 2 2 2 7 7 7 23 23 23 2 2 2 6 6 6 23 23 23 2 2 2 9 9 9 24 24 24 2 2 2 8 8 8 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 3 3 19 19 3 3 18 18 17 17 46 46 17 17 47 47 18 18 48 48 19 19 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 16 16 16 16 17 17 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">6 7 23 6 7 23 8 9 24 8 9 24 1 3 1 3 1 2 1 2 18 19 18 19 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 15 39 40 15 39 40 15 39 40 11 41 42 11 41 42 11 41 42 10 41 42 10 41 42 10 41 42 13 43 44 13 43 44 13 43 44 12 43 44 12 43 44 12 43 44 20 46 20 46 21 47 21 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">107.293 -125.3708 -9.7362 -70.8792 56.457 172.0916 -53.2795 73.0325 -168.1405 124.7865 -108.9014 9.9255 14.3825 -164.2489 -163.6743 17.6943 11.3627 -169.9962 -164.4157 14.2253 -179.2408 1.2491 -3.3596 177.1302 -175.9786 62.8594 -54.0836 55.9329 -65.2291 177.8279 -60.2037 178.6343 61.6912 175.5488 53.7867 -63.6225 -55.9927 -177.7548 64.836 60.6751 -61.0869 -178.4961 -177.1487 62.4751 -55.1146 55.7246 -64.6516 177.7587 -60.6532 178.9707 61.381 177.4515 54.5323 -61.8217 -55.2733 -178.1925 65.4535 59.0051 -63.9141 179.7319 -55.8068 -178.1771 65.0186 64.1588 -58.2115 -175.0158 -177.3245 60.3052 -56.4991 56.0012 -64.9701 178.2574 177.1937 56.2225 -60.55 -64.3709 174.6579 57.8853 -56.3965 -178.8336 64.5681 64.8027 -57.6344 -174.2327 -177.6482 59.9148 -56.6836 55.0055 -65.6019 177.6739 177.4141 56.8066 -59.9175 -65.5234 173.8692 57.145 55.7676 178.1792 -64.4795 177.74 -59.8483 57.493 -65.4411 56.9706 174.3118 -55.8882 -178.3334 64.3296 65.4644 -56.9809 -174.3178 -177.695 59.8597 -57.4772 56.0705 178.4156 -64.5049 178.0706 -59.5844 57.4952 -65.0512 57.2938 174.3733 -55.1299 -177.5021 65.4279 65.6818 -56.6905 -173.7604 -177.4544 60.1734 -56.8965 -179.3503 0.518 0.1836 -179.9481 179.0505 -1.8205 -0.4491 178.6799 0.16 -179.9526 -179.7084 0.179 0.3833 -179.9546 -178.7251 0.9369 -0.2316 179.963 179.8819 0.0764 -0.0412 179.7639 -179.6998</array>
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                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.513114"
                                 y3="1.75631"
                                 z3="0.077455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.803376"
                                 y3="-0.130381"
                                 z3="0.180214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.597992"
                                 y3="-0.286324"
                                 z3="-0.002202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.062616"
                                 y3="0.692638"
                                 z3="0.134295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.94887"
                                 y3="-1.617631"
                                 z3="0.133059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.142367"
                                 y3="1.62159"
                                 z3="1.362773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.158483"
                                 y3="1.505141"
                                 z3="-1.173248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.896679"
                                 y3="-2.104064"
                                 z3="1.250956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.443296"
                                 y3="-2.074981"
                                 z3="-1.256603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.455382"
                                 y3="2.413184"
                                 z3="1.335187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.472868"
                                 y3="2.294867"
                                 z3="-1.2014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.031114"
                                 y3="-3.630734"
                                 z3="1.202374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.582024"
                                 y3="-3.601704"
                                 z3="-1.294982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.599263"
                                 y3="3.206592"
                                 z3="0.028074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.504716"
                                 y3="-4.108337"
                                 z3="-0.177537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.436377"
                                 y3="0.535391"
                                 z3="0.079837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.944444"
                                 y3="0.188059"
                                 z3="-0.050167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.961376"
                                 y3="-0.792052"
                                 z3="-0.083452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.276546"
                                 y3="1.554335"
                                 z3="-0.073682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.296265"
                                 y3="-0.390418"
                                 z3="-0.141417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.618116"
                                 y3="1.929885"
                                 z3="-0.131114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.632282"
                                 y3="0.966305"
                                 z3="-0.165489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.923003"
                                 y3="-0.030423"
                                 z3="0.173694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.057885"
                                 y3="-2.085156"
                                 z3="0.320839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.276623"
                                 y3="2.320553"
                                 z3="1.35757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.056153"
                                 y3="1.03856"
                                 z3="2.295648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.082551"
                                 y3="0.842395"
                                 z3="-2.051698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.296612"
                                 y3="2.205615"
                                 z3="-1.240429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.894729"
                                 y3="-1.632938"
                                 z3="1.141872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.516775"
                                 y3="-1.778476"
                                 z3="2.237517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.745143"
                                 y3="-1.730279"
                                 z3="-2.041914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.415906"
                                 y3="-1.602533"
                                 z3="-1.493608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.488884"
                                 y3="3.104616"
                                 z3="2.198455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.316057"
                                 y3="1.729131"
                                 z3="1.458074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.333666"
                                 y3="1.601484"
                                 z3="-1.247118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.520256"
                                 y3="2.902676"
                                 z3="-2.124802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.742722"
                                 y3="-3.965749"
                                 z3="1.981177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.063249"
                                 y3="-4.105611"
                                 z3="1.453875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.586102"
                                 y3="-4.076286"
                                 z3="-1.205185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.977682"
                                 y3="-3.914707"
                                 z3="-2.280198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.570168"
                                 y3="3.734054"
                                 z3="0.010112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.819154"
                                 y3="3.992652"
                                 z3="-0.013836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.550115"
                                 y3="-5.213325"
                                 z3="-0.198514">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                              </property>
                           </atom>
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                                 x3="1.48367"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.489761"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.08209"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="4.875655"
                                 y3="2.989068"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.673983"
                                 y3="1.271083"
                                 z3="-0.210346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H28N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H28N2O/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11,17-18,20H,2-3,6-9,12-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,15,20,21,10,11,12,13,18,19,6,7,8,9,17,4,5,16,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,22.1/rA:50O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s3;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.302891 0.000000 2.314230 2.413330 0.000000 2.787295 1.505043 3.791708 0.000000 3.677495 1.495094 2.877009 2.564717 0.000000 2.953264 2.502148 4.415153 1.542229 3.664585 0.000000 2.960536 2.518552 4.323401 1.542407 3.594622 2.538744 0.000000 4.699648 2.497444 4.133680 3.015959 1.544232 3.735420 4.355648 0.000000 4.504003 2.501082 3.744629 3.158777 1.544275 4.584154 3.651810 2.548383 0.000000 4.214538 3.851859 5.883242 2.518376 4.896446 1.533424 2.966266 4.779349 5.559630 0.000000 4.220612 3.862237 5.815002 2.517942 4.843448 2.966230 1.533645 5.277217 4.818483 2.539405 0.000000 6.062902 3.847678 5.080009 4.453463 2.523345 5.255950 5.660125 1.533347 2.968580 6.210887 6.555115 0.000000 5.914516 3.851309 4.772371 4.551393 2.525219 5.887312 5.140719 2.970477 1.533493 6.826869 6.193028 2.537580 0.000000 4.360895 4.356090 6.262016 2.948310 5.505337 2.533022 2.532579 5.709405 5.847530 1.535820 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4.718686 0.000000 3.469392 2.722303 4.515330 2.188870 3.599752 1.103455 3.501629 3.315554 4.763215 2.184014 3.976774 4.795642 5.886380 3.496204 5.727862 3.372789 5.588575 6.724724 5.858108 7.876504 7.157479 8.073069 2.529198 4.257538 1.769509 0.000000 3.479369 2.750275 4.361288 2.191207 3.479960 3.502761 1.103029 4.429864 3.090616 3.977818 2.183040 5.531773 4.535765 3.495039 5.310410 3.314014 5.450226 6.563114 5.756677 7.721135 7.054801 7.943034 2.533879 4.333700 3.802312 4.351850 0.000000 2.283375 2.778198 4.015183 2.183055 4.077328 2.798758 1.112654 5.014022 4.283139 3.367072 2.178435 6.369439 5.814584 2.813051 6.515769 2.745178 4.844978 6.162065 4.764372 7.170303 6.024169 7.120460 3.105601 4.762661 2.600617 3.800363 1.770375 0.000000 4.922741 2.748858 4.827713 2.667570 2.191873 3.347656 3.968549 1.109037 2.838088 4.089353 4.610078 2.177310 3.396688 5.015772 2.832058 4.114102 6.231607 7.015318 7.051306 8.383500 8.411720 9.009727 1.872491 3.097826 4.277252 3.028417 4.121383 4.792059 0.000000 4.613137 2.730870 4.116386 3.290576 2.185665 3.566089 4.777787 1.106181 3.507448 4.705572 5.678431 2.183329 3.975798 5.836891 3.498109 3.718113 5.385465 6.030760 6.278949 7.348711 7.549784 8.026037 3.048365 2.499452 4.199288 2.868798 5.058303 5.293162 1.766459 0.000000 4.269805 2.738780 3.425743 3.513139 2.187396 4.977866 3.635939 3.508382 1.105871 5.993204 4.934445 3.973771 2.181859 6.066593 3.496735 3.321307 4.610871 5.183355 5.553072 6.473463 6.768493 7.173847 3.541399 2.520594 5.314904 5.310335 2.899553 4.054350 3.842745 4.348709 0.000000 4.725381 2.751211 4.479741 2.835964 2.190541 4.316098 3.134730 2.837915 1.106955 5.020814 4.048738 3.395583 2.175200 5.181075 2.831781 3.896404 5.832932 6.581424 6.662283 7.923082 7.988231 8.551968 2.347035 3.105605 4.981745 4.632845 2.529874 3.977299 2.678797 3.841964 1.763068 0.000000 4.725734 4.663738 6.497513 3.480321 5.746055 2.170447 3.961902 5.528401 6.553631 1.106541 3.494991 6.962917 7.798394 2.175577 7.657716 5.147537 7.412848 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2.513384 2.492509 5.624432 6.704994 5.401148 4.681336 4.328084 3.853246 1.767786 0.000000 6.853217 4.659890 6.026090 5.057083 3.485269 5.653424 6.342111 2.171378 3.968215 6.451044 7.060965 1.106867 3.494705 7.482697 2.176471 5.829410 7.329689 7.699349 8.421720 9.050619 9.664482 9.953594 4.334315 3.759887 6.485054 5.060966 6.310163 7.110254 2.483857 2.520480 5.017261 4.214941 7.112948 5.931330 6.629259 8.039831 0.000000 6.224273 4.182368 4.877429 5.075748 2.819163 5.828690 6.291411 2.177607 3.408018 6.944860 7.336407 1.107034 2.842405 7.869726 2.177002 5.067125 6.062949 6.212077 7.293987 7.535983 8.439035 8.554344 4.658831 2.573509 6.430427 5.306311 6.149047 6.866244 3.092859 2.497066 4.238388 4.096674 7.643656 6.680194 7.110691 8.243779 1.765853 0.000000 6.072283 4.187685 4.536656 5.168843 2.822673 6.440665 5.798770 3.411730 2.177762 7.536543 6.994642 2.843047 1.106866 7.977492 2.176733 4.895335 5.655392 5.720492 6.921289 7.022782 8.019452 8.073227 4.871491 2.589994 6.925611 6.370128 5.210505 6.322052 4.099803 4.242438 2.495828 3.090441 8.460276 7.396511 6.803166 7.626327 3.849173 2.701690 0.000000 6.627445 4.664091 5.580311 5.202367 3.486950 6.629400 5.534689 3.969136 2.172074 7.436183 6.477515 3.494539 1.106872 7.659670 2.176337 5.585769 6.784766 7.060388 7.898484 8.360939 9.070963 9.284817 4.690723 3.775736 7.252814 6.743840 4.763741 6.245264 4.214025 5.018532 2.519456 2.481313 8.462444 7.162093 6.086565 6.991451 4.329805 3.849147 1.765858 0.000000 5.454884 5.399214 7.362730 3.943786 6.462929 3.490904 3.490647 6.539943 6.717647 2.177905 2.177863 7.880887 8.027803 1.105077 8.111991 5.941532 8.309459 9.658242 8.144269 10.694893 9.364803 10.572666 4.112323 7.441682 3.828977 4.337008 4.336011 3.823107 5.735205 6.683751 6.978579 5.948208 2.520756 2.486138 2.486848 2.520191 8.155466 8.708805 8.851618 8.394644 0.000000 4.014171 4.593519 6.149874 3.388862 5.915642 2.824009 2.822841 6.294490 6.344574 2.172411 2.172585 7.759909 7.800389 1.108249 8.108742 4.749727 6.906179 8.299026 6.565556 9.224294 7.718921 8.978226 4.028782 6.732690 2.656327 3.826558 3.823557 2.648805 5.743573 6.330142 6.416117 5.801589 2.476162 3.087194 3.087461 2.477048 8.205002 8.415417 8.456571 8.268664 1.770168 0.000000 7.618093 5.388029 6.443653 5.935387 3.950056 7.022816 6.800093 3.492198 3.491963 7.831691 7.630872 2.176337 2.176411 8.488054 1.106119 6.484161 7.706305 7.871493 8.931225 9.210286 10.119957 10.253806 5.209612 4.105707 7.797596 6.749141 6.350169 7.595889 3.838563 4.335923 4.334473 3.838372 8.707175 7.352587 7.121955 8.397692 2.518848 2.483584 2.482658 2.519424 9.174951 9.211759 0.000000 6.856121 4.574582 6.209739 4.714090 3.395259 5.817733 5.500719 2.832452 2.832920 6.399253 6.110512 2.174602 2.174503 6.974648 1.107272 5.866898 7.595580 8.069765 8.645358 9.457345 9.946337 10.317832 3.814595 4.024272 6.708437 5.678561 5.112618 6.430917 2.679716 3.840345 3.839663 2.681226 7.323102 5.831426 5.489352 6.889701 2.481211 3.088488 3.088034 2.480148 7.570754 7.790691 1.767605 0.000000 3.212532 2.576108 1.026020 4.072037 2.454911 4.848740 4.753740 3.683854 3.286004 6.320143 6.247508 4.376007 4.050798 6.796792 4.878814 2.118808 2.090551 2.532635 3.376871 3.924374 4.507464 4.733752 4.589931 1.651939 4.748476 4.815392 4.651731 4.653650 4.530800 3.758710 3.068237 4.194832 6.993338 6.701079 6.626259 6.882190 5.363853 4.046297 3.670188 4.908717 7.877027 6.825502 5.620571 5.601971 0.000000 4.826774 4.843803 2.635192 6.318472 4.677173 6.959699 6.857131 5.772803 5.302120 8.461455 8.377496 6.150984 5.716227 8.895105 6.621171 4.059723 2.179902 1.085461 3.432688 2.150691 3.885864 3.406420 6.890172 3.688262 6.660754 6.874656 6.696582 6.555693 6.725816 5.719611 4.883053 6.303196 9.034063 8.926391 8.839844 8.900842 7.100010 5.500892 4.978445 6.450934 9.994209 8.767867 7.115088 7.509408 2.301671 0.000000 2.058222 4.108929 2.751702 4.836703 5.228167 4.891344 4.851213 6.361234 6.018189 6.104329 6.073504 7.574117 7.291329 6.154188 8.138824 2.721148 2.176462 3.439489 1.095747 3.900368 2.164842 3.422372 5.903768 5.042163 4.019549 5.271016 5.205790 3.971730 6.782530 6.167443 5.551854 6.443506 6.434646 6.994825 6.965065 6.386212 8.423568 7.491203 7.188280 7.985975 7.201060 5.567328 9.062100 8.563300 3.759906 4.343696 0.000000 6.284031 6.968456 4.568502 8.354818 7.053268 8.811129 8.714325 8.160505 7.660464 10.289804 10.207639 8.595457 8.126908 10.616028 9.083881 5.895576 3.410967 2.151473 3.894139 1.089516 3.405465 2.158327 9.080182 6.116723 8.275541 8.778689 8.611567 8.174358 9.084971 7.995596 7.103998 8.612993 10.735842 10.909770 10.825630 10.602641 9.510714 7.902707 7.357702 8.780428 11.717669 10.278496 9.543071 9.971182 4.605210 2.468832 4.989881 0.000000 4.539035 6.487749 4.636042 7.313930 7.431450 7.308130 7.261526 8.588655 8.173128 8.481821 8.443153 9.661887 9.297992 8.479563 10.239328 5.077419 3.403680 3.890643 2.149724 3.405569 1.090194 2.159703 8.369030 7.012818 6.369291 7.604725 7.526237 6.316756 9.132838 8.324011 7.579438 8.721068 8.688524 9.415860 9.377759 8.625642 10.533174 9.390153 8.992501 9.958483 9.476495 7.761159 11.064526 10.786951 5.475385 4.976048 2.481012 4.306191 0.000000 6.186645 7.617581 5.313617 8.762508 8.159074 8.962454 8.887880 9.326482 8.842003 10.310049 10.246409 10.089713 9.647909 10.456702 10.638973 6.287541 3.886909 3.410405 3.411962 2.159501 2.160298 1.086298 9.692448 7.437691 8.171406 9.085667 8.958306 8.091032 10.090693 9.076363 8.210131 9.619278 10.604152 11.125395 11.061302 10.499988 10.995523 9.567823 9.071543 10.296990 11.512852 9.877510 11.275268 11.384491 5.799440 4.300795 4.315956 2.487533 2.487809 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3319603 0.1807295 0.1292733</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="276">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|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</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3760 -4.0051 -0.0536</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6571</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.8599 -127.3235 -137.3049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1690 -0.2358 -0.4376</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3028 3.8392 -6.1421 -1.1690 -0.2358 -0.4376</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.1818 4.3670 1.3042 26.9292 -1.1643 -2.3704 -5.5053 1.7238 -0.2710 -0.5588</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6861.8208 -3782.1842 -758.6173 -143.3615 65.9716 -150.2000 -35.3798 99.4181 -30.2438 -1744.4989 -1429.7438 -771.3651 -16.0052 26.9636 -66.8096</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="O"
                                 id="a1"
                                 x3="0.525462"
                                 y3="1.887827"
                                 z3="0.229269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.803571"
                                 y3="-0.036287"
                                 z3="0.024882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.549136"
                                 y3="-0.159117"
                                 z3="-0.303625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.063233"
                                 y3="0.776198"
                                 z3="-0.012037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.933271"
                                 y3="-1.520726"
                                 z3="0.120148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.334324"
                                 y3="1.550146"
                                 z3="1.305814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.128792"
                                 y3="1.720788"
                                 z3="-1.240851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.826025"
                                 y3="-1.97026"
                                 z3="1.310045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.418039"
                                 y3="-2.16086"
                                 z3="-1.210395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.694773"
                                 y3="2.286219"
                                 z3="1.240452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.491439"
                                 y3="2.453941"
                                 z3="-1.294935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.870701"
                                 y3="-3.514654"
                                 z3="1.408053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.483719"
                                 y3="-3.704276"
                                 z3="-1.105925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.76783"
                                 y3="3.229155"
                                 z3="0.015586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.362168"
                                 y3="-4.15155"
                                 z3="0.086482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.42526"
                                 y3="0.638494"
                                 z3="0.007619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.922639"
                                 y3="0.194515"
                                 z3="-0.205653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.872017"
                                 y3="-0.791059"
                                 z3="-0.59873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.384542"
                                 y3="1.454204"
                                 z3="0.265442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.254185"
                                 y3="-0.528116"
                                 z3="-0.520265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.772681"
                                 y3="1.698703"
                                 z3="0.342931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.717494"
                                 y3="0.721124"
                                 z3="-0.045286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.882282"
                                 y3="0.038755"
                                 z3="-0.137436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.071063"
                                 y3="-1.927799"
                                 z3="0.352103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.513777"
                                 y3="2.272873"
                                 z3="1.45922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.320089"
                                 y3="0.846122"
                                 z3="2.159896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.971607"
                                 y3="1.131679"
                                 z3="-2.165922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.310026"
                                 y3="2.458682"
                                 z3="-1.171356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.858281"
                                 y3="-1.591254"
                                 z3="1.17758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.433325"
                                 y3="-1.532179"
                                 z3="2.246761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.749467"
                                 y3="-1.853715"
                                 z3="-2.038892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.42539"
                                 y3="-1.766677"
                                 z3="-1.454043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.853685"
                                 y3="2.857636"
                                 z3="2.175417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.519539"
                                 y3="1.544129"
                                 z3="1.176522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.307467"
                                 y3="1.718616"
                                 z3="-1.461743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.505286"
                                 y3="3.14508"
                                 z3="-2.159878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.527242"
                                 y3="-3.814383"
                                 z3="2.247178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.857214"
                                 y3="-3.900299"
                                 z3="1.644946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.458226"
                                 y3="-4.108773"
                                 z3="-0.972314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.871004"
                                 y3="-4.1287"
                                 z3="-2.051922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.758957"
                                 y3="3.721068"
                                 z3="-0.031998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.011252"
                                 y3="4.031729"
                                 z3="0.129906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.359089"
                                 y3="-5.25526"
                                 z3="0.169674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.412903"
                                 y3="-3.846173"
                                 z3="-0.097966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.37557"
                                 y3="-1.081908"
                                 z3="-0.703046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.524439"
                                 y3="-1.766947"
                                 z3="-0.964807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.656122"
                                 y3="2.216213"
                                 z3="0.545761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.968021"
                                 y3="-1.30043"
                                 z3="-0.828647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.116566"
                                 y3="2.673351"
                                 z3="0.708386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.791195"
                                 y3="0.927655"
                                 z3="0.0172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H28N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H28N2O/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11,17-18,20H,2-3,6-9,12-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,15,20,21,10,11,12,13,18,19,6,7,8,9,17,4,5,16,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,22.1/rA:50O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s3;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.150468 5.583669 6.625453 4.089035 4.236991 2.511512 3.096322 8.364700 7.284714 7.001046 7.956963 3.838309 2.655692 0.000000 6.866257 4.711727 5.523721 5.315647 3.521188 6.613498 5.911075 3.995461 2.187634 7.437543 6.821290 3.514041 1.106813 7.874679 2.194205 5.678088 6.714009 6.799553 8.009979 8.128869 9.156009 9.226737 4.696341 3.794065 7.309984 6.533754 5.262575 6.669609 4.224101 5.041048 2.536449 2.498791 8.402994 7.044045 6.362056 7.455897 4.360241 3.840153 1.778172 0.000000 5.599475 5.455826 7.410914 3.992441 6.491181 3.518734 3.518553 6.541742 6.866399 2.193264 2.192538 7.922844 8.186345 1.107509 8.230234 6.031579 8.454209 9.755726 8.458352 10.888388 9.751034 10.897517 4.134302 7.442199 3.853855 4.360939 4.362097 3.845372 5.770305 6.621871 7.154149 6.130505 2.537265 2.501380 2.501565 2.536006 8.182800 8.724734 8.982588 8.604605 0.000000 4.136972 4.629648 6.208725 3.393725 5.928563 2.828293 2.828101 6.230679 6.533214 2.178834 2.179487 7.738373 7.981629 1.108875 8.209095 4.831005 7.074452 8.436207 6.896969 9.462154 8.128838 9.337120 4.003991 6.713122 2.665161 3.840137 3.842132 2.657429 5.721797 6.158571 6.667668 6.039341 2.504457 3.091680 3.092573 2.504660 8.141165 8.357768 8.602360 8.523681 1.782469 0.000000 7.703757 5.447777 6.439636 6.041443 3.997768 6.899636 7.120945 3.517929 3.516458 7.733338 7.928371 2.191304 2.190656 8.601952 1.106845 6.520368 7.598524 7.703650 8.832631 8.987984 9.962418 10.049605 5.328662 4.124429 7.684417 6.417894 6.811618 7.899607 3.832754 4.362644 4.363388 3.848514 8.489752 7.205066 7.422441 8.792399 2.533855 2.503592 2.496367 2.538278 9.293788 9.309944 0.000000 6.963947 4.619408 6.185346 4.816151 3.406442 5.679277 5.826335 2.831912 2.838532 6.283077 6.413294 2.180914 2.181253 7.085135 1.109649 5.903802 7.515174 7.915463 8.627358 9.290116 9.896657 10.209168 3.921197 4.002592 6.593499 5.320697 5.579676 6.732418 2.649393 3.843311 3.851100 2.671784 7.092504 5.648391 5.798880 7.289557 2.507011 3.093900 3.092500 2.505038 7.686309 7.891425 1.779797 0.000000 3.226643 2.524254 1.020395 3.969309 2.490172 4.972579 4.519391 3.884831 3.037398 6.389824 6.044860 4.573103 3.900597 6.749538 4.900687 2.089956 2.066417 2.515497 3.377248 3.922213 4.512896 4.747197 4.439043 1.878991 4.927299 5.056840 4.271249 4.468502 4.660652 4.098048 2.626014 3.934488 7.151970 6.721693 6.380867 6.619104 5.603764 4.294382 3.549256 4.652166 7.819930 6.788763 5.667996 5.562081 0.000000 4.876172 4.765116 2.631369 6.212683 4.594445 7.105204 6.648272 5.817538 4.964228 8.567867 8.194353 6.147559 5.371667 8.893784 6.437676 4.041864 2.187650 1.098718 3.450927 2.173556 3.908838 3.441730 6.707546 3.699449 6.897802 7.123932 6.328604 6.424223 6.734968 5.911743 4.407659 5.969909 9.256592 8.958465 8.586899 8.658708 7.150641 5.528190 4.620154 5.989199 9.980135 8.805583 6.933345 7.293922 2.270558 0.000000 2.178925 4.161075 2.754826 4.965591 5.199000 5.091746 5.131553 6.180641 6.232306 6.389160 6.421618 7.353809 7.410705 6.524898 8.120503 2.784876 2.173227 3.439759 1.090794 3.926536 2.188328 3.457836 5.990158 4.888033 4.269154 5.407888 5.472232 4.328696 6.730872 5.802363 5.902777 6.759022 6.741275 7.234616 7.264244 6.793101 8.132045 7.138869 7.211737 8.215884 7.588267 5.965582 9.006480 8.602323 3.751924 4.347568 0.000000 6.395750 6.941255 4.593995 8.335483 6.969689 9.033861 8.651939 8.109860 7.445800 10.512603 10.187939 8.446962 7.834781 10.771103 8.852027 5.931354 3.449251 2.169228 3.931845 1.095961 3.434564 2.182452 8.977697 6.046641 8.601170 9.068177 8.410776 8.198679 9.056110 8.018214 6.848026 8.429581 11.080606 11.049938 10.728518 10.548851 9.378173 7.711149 7.014562 8.422935 11.870895 10.487043 9.272437 9.747637 4.599362 2.491440 5.022395 0.000000 4.682396 6.546552 4.666219 7.461080 7.384906 7.558722 7.563208 8.374048 8.351788 8.835874 8.840768 9.359639 9.355726 8.928683 10.143840 5.161401 3.434153 3.906352 2.163891 3.431896 1.096245 2.177229 8.463928 6.837735 6.684727 7.794195 7.802602 6.699298 9.055671 7.934365 7.902670 9.015045 9.091290 9.713332 9.717684 9.098670 10.143291 8.931745 8.938694 10.134759 9.958506 8.260827 10.910476 10.765975 5.485359 5.005066 2.507829 4.344926 0.000000 6.342422 7.655698 5.363132 8.855771 8.103860 9.237052 9.043115 9.182910 8.856491 10.644133 10.477776 9.833465 9.549367 10.806938 10.468389 6.372506 3.943715 3.443101 3.456033 2.184156 2.185180 1.095168 9.715462 7.309305 8.535900 9.360197 9.032959 8.329855 10.040108 8.869298 8.296090 9.714392 11.031600 11.386693 11.224669 10.755192 10.690790 9.190041 8.882502 10.241176 11.883248 10.282798 11.044428 11.266157 5.821177 4.347058 4.363323 2.521396 2.515864 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3267612 0.1776042 0.1277908</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= 267 267 267 267 267 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 15508 LenP2D= 48113.</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= 276 RedAO= T EigKep= 8.76D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 264 267 267 267 267 MxSgAt= 50 MxSgA2= 50.</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">-923.790391142978</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.759450148878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030940994100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.159450004353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399999855474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.099342650818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060107353534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.270456786756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171114135938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.320672307394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050215520638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321516041222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000843733828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321905057340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389016118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321910835426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005778086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321829741701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081093725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321837915138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008173437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321836075354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001839783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321838366867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002291513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321838420873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321838421148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321838421220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.321838421231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-924.321838421</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.200065236703e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.853655543908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.157040452283e+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=      250490 IEndB=      250490 NGot=   402653184 MDV=   402495787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495787 LenY=   402419170</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">-9.34789822e-01 -1.57571354e+00 -2.10887065e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004440341 0.065629613 -0.000990106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008255868 -0.008357929 -0.001265382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004208253 0.000461659 0.001382722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011452698 -0.004261241 0.000849444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001634495 0.012209428 0.001091619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002328983 0.004186181 0.003948926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003630687 0.003851119 -0.003781133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002827271 -0.000360498 0.004956975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003751737 -0.000967843 -0.003773107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002156883 0.004693694 0.006930017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002303213 0.003833513 -0.007098884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004959722 -0.004707210 0.006802877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002672528 -0.004509135 -0.008546574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003905045 0.005845887 -0.000091508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002606453 -0.007633579 -0.000660278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006815792 -0.064643665 0.001671020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018684057 -0.011120106 0.000367488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014852 0.002141573 -0.000059451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009263945 0.014524865 0.000215922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007286799 -0.008888906 -0.000175140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005295267 0.006113411 -0.000114360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010317848 0.004992329 -0.000443191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008537121 0.008219986 -0.001653350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012785953 0.001713144 -0.000107395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004638841 -0.003883367 -0.002546540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138133 -0.003422665 0.001188707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074322 -0.003519922 -0.001303580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004399475 -0.003294264 0.002578003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001084279 -0.003246360 -0.001365876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001855779 0.000531820 -0.000333839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001897810 0.000673395 0.000608709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001210923 0.000030428 0.002878770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000256300 0.000510149 0.000824802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002340749 -0.002041918 -0.000983333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002250446 -0.001951586 0.001258412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000219786 0.000418953 -0.000924922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292409 -0.000293519 0.000465983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002144798 -0.000065734 -0.000933600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001905376 -0.000219824 0.001587885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041984 -0.000414166 -0.000580914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872987 0.000813455 -0.000051830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001312497 -0.000741194 -0.000084936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043480 -0.001002217 0.000011221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000792496 0.001879555 -0.000112546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002648723 0.006799249 -0.001265512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003271948 -0.007549459 0.000167461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002428542 -0.004997055 -0.000121184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003241980 -0.003226571 -0.000087452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000634204 0.003848720 -0.000049723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006220912 0.001397805 -0.000281321</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065629613</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008736061</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-924.331836129350</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.331953798982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117669632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.331955414390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001615408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332520424342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000565009952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332527252933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006828591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332526103308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001149624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332527529377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001426069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332527560185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332527560515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332527560636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332527560662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332527560668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-924.332527561</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.194120024700e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.824698765890e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.142859727998e+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=      250490 IEndB=      250490 NGot=   402653184 MDV=   402495787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495787 LenY=   402419170</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="276">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-18.717751 -14.029788 -14.019038 -10.016730 -9.948480 -9.946869 -9.930818 -9.904225 -9.903348 -9.901829 -9.901604 -9.901061 -9.900543 -9.899835 -9.895746 -9.892561 -9.887122 -9.884981 -9.884235 -9.881790 -9.878897 -9.876676 -0.948597 -0.856844 -0.841693 -0.760236 -0.758474 -0.736953 -0.680518 -0.678272 -0.674703 -0.666536 -0.659006 -0.646252 -0.579264 -0.562281 -0.559671 -0.553559 -0.537419 -0.536151 -0.510823 -0.499209 -0.497024 -0.476517 -0.462990 -0.441782 -0.426685 -0.416902 -0.404697 -0.399652 -0.397722 -0.386524 -0.384348 -0.379502 -0.379261 -0.374105 -0.369484 -0.363694 -0.354099 -0.347328 -0.343750 -0.335587 -0.329685 -0.323366 -0.315736 -0.312741 -0.309798 -0.309573 -0.296427 -0.293091 -0.289470 -0.287817 -0.281177 -0.277420 -0.268704 -0.262392 -0.258173 -0.252591 -0.217003 -0.200333 -0.191736 -0.178642 -0.029697 -0.028071 0.017615 0.041879 0.070698 0.075369 0.084164 0.088608 0.099136 0.101493 0.102140 0.111308 0.113914 0.116109 0.116894 0.124418 0.129986 0.136276 0.136918 0.140338 0.143304 0.147364 0.157540 0.159508 0.161569 0.164221 0.168577 0.172055 0.180471 0.181629 0.184740 0.187438 0.192012 0.193852 0.200917 0.201210 0.203079 0.208667 0.211441 0.213876 0.216189 0.220956 0.225731 0.228836 0.231270 0.234637 0.236189 0.241262 0.249388 0.266663 0.267656 0.280028 0.282307 0.290028 0.293055 0.298622 0.304645 0.306168 0.310476 0.315348 0.319005 0.324828 0.329779 0.336900 0.344860 0.345163 0.348824 0.360021 0.361560 0.365219 0.369634 0.374552 0.383679 0.388792 0.393598 0.398789 0.401696 0.403552 0.409217 0.410824 0.416982 0.421190 0.427922 0.436338 0.437997 0.442193 0.448730 0.456418 0.470560 0.476579 0.483348 0.487793 0.490521 0.494113 0.496887 0.509676 0.522405 0.526791 0.530408 0.561137 0.570158 0.599248 0.612511 0.613042 0.625456 0.634994 0.650855 0.659915 0.670651 0.680617 0.688555 0.702663 0.716032 0.720550 0.738616 0.748200 0.791027 0.829860 0.839178 0.847082 0.862145 0.876682 0.888627 0.901894 0.919022 0.927731 0.942926 0.945516 0.952296 0.955252 0.970987 0.974939 0.979925 1.005025 1.011140 1.025706 1.033098 1.038757 1.067733 1.085683 1.090817 1.098809 1.102774 1.120170 1.124617 1.129675 1.140663 1.147706 1.154685 1.166666 1.173751 1.179070 1.189663 1.200477 1.211462 1.219492 1.242700 1.245531 1.277484 1.290460 1.306383 1.321821 1.381355 1.386521 1.403849 1.432349 1.468504 1.479614 1.502867 1.553619 1.603296 1.777902 22.306230 22.417578 22.469403 22.507978 22.557592 22.567133 22.584074 22.596680 22.616684 22.620380 22.642747 22.654640 22.663675 22.679706 22.680964 22.686229 22.694471 22.715072 22.780330 31.517013 31.581028 41.600492</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">29.117171 22.044692 22.046198 15.959245 15.959386 15.957396 15.959472 15.957323 15.958256 15.957273 15.957875 15.954906 15.956239 15.958453 15.955902 15.956254 15.954559 15.958384 15.958398 15.958486 15.956731 15.956705 2.296655 2.179608 1.837035 1.494106 1.390995 1.377797 1.404018 1.507055 1.589287 1.601088 1.400162 1.627627 1.643740 1.468749 1.356749 1.386726 1.374942 1.533386 1.277942 1.363613 1.384704 1.227248 1.253357 1.103112 1.280208 1.082846 1.021298 1.025089 1.182411 1.217393 1.367146 1.105411 1.107594 1.273855 1.290250 1.207695 1.377172 1.475830 1.163567 1.602901 1.390818 1.157149 1.173144 1.253775 1.180291 1.397799 1.189238 1.341661 1.145801 1.256850 1.237774 1.312423 1.200495 1.359967 1.366964 1.412219 1.133719 2.238390 2.097195 1.600656 1.589383 1.459842 2.035049 1.302737 1.304250 1.269537 1.039815 1.259560 1.075535 1.279358 1.089581 1.249227 1.072093 1.491035 1.103446 1.111737 1.301098 1.598219 1.419113 1.178365 1.403451 1.185887 1.452912 1.215094 1.273429 1.395131 1.392284 1.344076 1.375694 1.368348 1.365619 1.322398 1.495660 1.469327 1.214710 1.549910 1.352902 1.342925 1.259599 1.264247 1.375763 1.379596 1.199709 1.477272 1.330249 1.248254 1.212058 1.304519 1.430879 1.541133 1.298211 1.349682 1.385811 1.521522 1.334319 1.572521 1.595328 1.521849 1.400737 1.567891 1.656234 1.389429 1.417766 1.408880 1.954230 1.490327 1.423078 1.501896 1.830657 1.874439 1.842509 1.717454 1.916973 1.539952 1.539344 1.775103 1.581798 1.827111 1.940926 2.173518 1.872591 2.344790 2.107510 2.361759 2.079058 2.084618 2.173232 2.863188 2.301250 2.249942 2.114751 2.012317 2.252774 2.403704 2.136198 2.431042 2.465628 2.352491 2.263728 2.096115 2.011085 2.153459 2.010524 2.143376 2.616148 2.544494 2.183270 2.019985 2.051414 1.824685 1.575783 1.848743 2.817870 1.900066 1.695407 2.378849 2.563464 2.805515 2.848580 2.592856 2.582357 2.923852 2.802742 2.617880 2.896786 2.930969 3.003862 2.903802 3.096141 2.958196 2.987871 3.023972 3.001922 3.013916 2.869666 2.889473 2.954501 2.977279 3.017426 2.959999 2.692429 2.666352 2.737533 2.632300 2.809696 2.652492 2.746889 2.897288 2.740519 2.754216 2.760792 2.719850 2.719418 2.649426 2.674035 2.728474 2.776190 2.711941 2.740121 2.886045 2.740865 2.796741 3.005845 2.876212 2.811041 2.961183 3.379954 2.952815 3.439791 3.422407 3.756374 5.151888 57.409590 57.402160 57.415767 57.419109 57.408390 57.406257 57.410894 57.412517 57.413779 57.410986 57.391580 57.369879 57.378064 57.387392 57.374114 57.390824 57.384566 57.391517 57.381144 80.071228 80.071159 105.843585</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.194120024700D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9748.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T00:09:18.000+01:00</scalar>
               </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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.289665 -0.224819 -0.521401 0.035667 -0.053279 -0.452231 -0.456530 -0.410636 -0.406332 -0.405724 -0.404178 -0.407760 -0.403091 -0.395356 -0.398019 0.268698 0.468713 -0.473321 -0.334027 -0.200919 -0.231540 -0.266137 0.167616 0.144073 0.260876 0.202142 0.204595 0.258124 0.193457 0.221737 0.221989 0.206767 0.200713 0.187837 0.187414 0.200976 0.206570 0.197227 0.195396 0.206442 0.195476 0.202621 0.205341 0.197158 0.284384 0.222195 0.312402 0.223996 0.226131 0.228234</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-9.94687 -9.93082 -9.90423 -9.90335 -9.90183 -9.90160 -9.90106 -9.90054 -9.89984 -9.89575 -9.89256 -9.88712 -9.88498 -9.88424 -9.88179 -9.87890 -9.87668 -0.94860 -0.85684 -0.84169 -0.76024 -0.75847 -0.73695 -0.68052 -0.67827 -0.67470 -0.66654 -0.65901 -0.64625 -0.57926 -0.56228 -0.55967 -0.55356 -0.53742 -0.53615 -0.51082 -0.49921 -0.49702 -0.47652 -0.46299 -0.44178 -0.42668 -0.41690 -0.40470 -0.39965 -0.39772 -0.38652 -0.38435 -0.37950 -0.37926 -0.37411 -0.36948 -0.36369 -0.35410 -0.34733 -0.34375 -0.33559 -0.32969 -0.32337 -0.31574 -0.31274 -0.30980 -0.30957 -0.29643 -0.29309 -0.28947 -0.28782 -0.28118 -0.27742 -0.26870 -0.26239 -0.25817 -0.25259 -0.21700 -0.20033 -0.19174 -0.17864</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.02970 -0.02807 0.01762 0.04188 0.07070 0.07537 0.08416 0.08861 0.09914 0.10149 0.10214 0.11131 0.11391 0.11611 0.11689 0.12442 0.12999 0.13628 0.13692 0.14034 0.14330 0.14736 0.15754 0.15951 0.16157 0.16422 0.16858 0.17205 0.18047 0.18163 0.18474 0.18744 0.19201 0.19385 0.20092 0.20121 0.20308 0.20867 0.21144 0.21388 0.21619 0.22096 0.22573 0.22884 0.23127 0.23464 0.23619 0.24126 0.24939 0.26666 0.26766 0.28003 0.28231 0.29003 0.29306 0.29862 0.30465 0.30617 0.31048 0.31535 0.31900 0.32483 0.32978 0.33690 0.34486 0.34516 0.34882 0.36002 0.36156 0.36522 0.36963 0.37455 0.38368 0.38879 0.39360 0.39879 0.40170 0.40355 0.40922 0.41082 0.41698 0.42119 0.42792 0.43634 0.43800 0.44219 0.44873 0.45642 0.47056 0.47658 0.48335 0.48779 0.49052 0.49411 0.49689 0.50968 0.52240 0.52679 0.53041 0.56114 0.57016 0.59925 0.61251 0.61304 0.62546 0.63499 0.65086 0.65991 0.67065 0.68062 0.68856 0.70266 0.71603 0.72055 0.73862 0.74820 0.79103 0.82986 0.83918 0.84708 0.86214 0.87668 0.88863 0.90189 0.91902 0.92773 0.94293 0.94552 0.95230 0.95525 0.97099 0.97494 0.97993 1.00503 1.01114 1.02571 1.03310 1.03876 1.06773 1.08568 1.09082 1.09881 1.10277 1.12017 1.12462 1.12968 1.14066 1.14771 1.15469 1.16667 1.17375 1.17907 1.18966 1.20048 1.21146 1.21949 1.24270 1.24553 1.27748 1.29046 1.30638 1.32182 1.38136 1.38652 1.40385 1.43235 1.46850 1.47961 1.50287 1.55362 1.60330 1.77790 22.30623 22.41758 22.46940 22.50798 22.55759 22.56713 22.58407 22.59668 22.61668 22.62038 22.64275 22.65464 22.66367 22.67971 22.68096 22.68623 22.69447 22.71507 22.78033 31.51701 31.58103 41.60049</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <atom elementType="H"
                        id="a24"
                        x3="0.07106333"
                        y3="-1.9277991"
                        z3="0.35210298"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.51377679"
                        y3="2.27287278"
                        z3="1.45922006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.32008907"
                        y3="0.84612238"
                        z3="2.15989553"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.97160745"
                        y3="1.1316787"
                        z3="-2.16592227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.31002602"
                        y3="2.45868152"
                        z3="-1.17135569"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.85828053"
                        y3="-1.59125433"
                        z3="1.17758029"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.43332506"
                        y3="-1.53217878"
                        z3="2.24676087"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.74946693"
                        y3="-1.85371501"
                        z3="-2.0388917"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.42538956"
                        y3="-1.76667691"
                        z3="-1.45404287"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.85368545"
                        y3="2.8576359"
                        z3="2.17541713"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.51953896"
                        y3="1.54412913"
                        z3="1.17652191"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.30746708"
                        y3="1.71861559"
                        z3="-1.46174284"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.50528563"
                        y3="3.14508004"
                        z3="-2.15987769"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.52724172"
                        y3="-3.81438258"
                        z3="2.24717762"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.85721406"
                        y3="-3.90029903"
                        z3="1.64494622"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.45822592"
                        y3="-4.10877252"
                        z3="-0.97231368"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.87100444"
                        y3="-4.12869994"
                        z3="-2.05192211"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.75895737"
                        y3="3.72106784"
                        z3="-0.03199767"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.01125219"
                        y3="4.03172862"
                        z3="0.12990579"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.35908923"
                        y3="-5.25525969"
                        z3="0.16967427"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.41290256"
                        y3="-3.84617318"
                        z3="-0.09796623"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.37556964"
                        y3="-1.08190837"
                        z3="-0.70304624"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.52443866"
                        y3="-1.76694698"
                        z3="-0.96480698"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.65612191"
                        y3="2.21621265"
                        z3="0.54576134"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.96802071"
                        y3="-1.30043003"
                        z3="-0.82864699"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.11656599"
                        y3="2.67335067"
                        z3="0.70838576"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.79119479"
                        y3="0.92765524"
                        z3="0.01719963"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H28N2O/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11,17-18,20H,2-3,6-9,12-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,15,20,21,10,11,12,13,18,19,6,7,8,9,17,4,5,16,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,22.1/rA:50O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s3;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;s22;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280360</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-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H28N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.52546"
                        y3="1.88783"
                        z3="0.22927"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.80357"
                        y3="-0.03629"
                        z3="0.02488"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.54914"
                        y3="-0.15912"
                        z3="-0.30363"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.06323"
                        y3="0.7762"
                        z3="-0.01204"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.93327"
                        y3="-1.52073"
                        z3="0.12015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.33432"
                        y3="1.55015"
                        z3="1.30581"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.12879"
                        y3="1.72079"
                        z3="-1.24085"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.82603"
                        y3="-1.97026"
                        z3="1.31005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41804"
                        y3="-2.16086"
                        z3="-1.2104"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.69477"
                        y3="2.28622"
                        z3="1.24045"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.49144"
                        y3="2.45394"
                        z3="-1.29494"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8707"
                        y3="-3.51465"
                        z3="1.40805"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.48372"
                        y3="-3.70428"
                        z3="-1.10593"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.76783"
                        y3="3.22915"
                        z3="0.01559"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.36217"
                        y3="-4.15155"
                        z3="0.08648"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.42526"
                        y3="0.63849"
                        z3="0.00762"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.92264"
                        y3="0.19452"
                        z3="-0.20565"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.87202"
                        y3="-0.79106"
                        z3="-0.59873"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.38454"
                        y3="1.4542"
                        z3="0.26544"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.25418"
                        y3="-0.52812"
                        z3="-0.52027"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.77268"
                        y3="1.6987"
                        z3="0.34293"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.71749"
                        y3="0.72112"
                        z3="-0.04529"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.88228"
                        y3="0.03876"
                        z3="-0.13744"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.07106"
                        y3="-1.9278"
                        z3="0.3521"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.51378"
                        y3="2.27287"
                        z3="1.45922"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.32009"
                        y3="0.84612"
                        z3="2.1599"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.97161"
                        y3="1.13168"
                        z3="-2.16592"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.31003"
                        y3="2.45868"
                        z3="-1.17136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.85828"
                        y3="-1.59125"
                        z3="1.17758"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.43333"
                        y3="-1.53218"
                        z3="2.24676"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.74947"
                        y3="-1.85372"
                        z3="-2.03889"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.42539"
                        y3="-1.76668"
                        z3="-1.45404"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.85369"
                        y3="2.85764"
                        z3="2.17542"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.51954"
                        y3="1.54413"
                        z3="1.17652"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.30747"
                        y3="1.71862"
                        z3="-1.46174"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.50529"
                        y3="3.14508"
                        z3="-2.15988"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.52724"
                        y3="-3.81438"
                        z3="2.24718"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.85721"
                        y3="-3.9003"
                        z3="1.64495"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.45823"
                        y3="-4.10877"
                        z3="-0.97231"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.8710"
                        y3="-4.1287"
                        z3="-2.05192"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.75896"
                        y3="3.72107"
                        z3="-0.0320"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.01125"
                        y3="4.03173"
                        z3="0.12991"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.35909"
                        y3="-5.25526"
                        z3="0.16967"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.4129"
                        y3="-3.84617"
                        z3="-0.09797"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.37557"
                        y3="-1.08191"
                        z3="-0.70305"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.52444"
                        y3="-1.76695"
                        z3="-0.96481"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.65612"
                        y3="2.21621"
                        z3="0.54576"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.96802"
                        y3="-1.30043"
                        z3="-0.82865"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.11657"
                        y3="2.67335"
                        z3="0.70839"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.7912"
                        y3="0.92766"
                        z3="0.0172"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
               </bondArray>
               <formula concise="C19H28N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</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/C19H28N2O/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11,17-18,20H,2-3,6-9,12-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,15,20,21,10,11,12,13,18,19,6,7,8,9,17,4,5,16,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,22.1/rA:50O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s3;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;s22;/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-15195.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=000280360-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">000280360</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 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 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="50">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000304 0.000058 0.027972 0.009619</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">-5.090366e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1838.0944809203</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">640</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.525462"
                                 y3="1.887827"
                                 z3="0.229269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.803571"
                                 y3="-0.036287"
                                 z3="0.024882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.549136"
                                 y3="-0.159117"
                                 z3="-0.303625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.063233"
                                 y3="0.776198"
                                 z3="-0.012037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.933271"
                                 y3="-1.520726"
                                 z3="0.120148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.334324"
                                 y3="1.550146"
                                 z3="1.305814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.128792"
                                 y3="1.720788"
                                 z3="-1.240851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.826025"
                                 y3="-1.97026"
                                 z3="1.310045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.418039"
                                 y3="-2.16086"
                                 z3="-1.210395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.694773"
                                 y3="2.286219"
                                 z3="1.240452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.491439"
                                 y3="2.453941"
                                 z3="-1.294935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.870701"
                                 y3="-3.514654"
                                 z3="1.408053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.483719"
                                 y3="-3.704276"
                                 z3="-1.105925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.76783"
                                 y3="3.229155"
                                 z3="0.015586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.362168"
                                 y3="-4.15155"
                                 z3="0.086482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.42526"
                                 y3="0.638494"
                                 z3="0.007619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.922639"
                                 y3="0.194515"
                                 z3="-0.205653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.872017"
                                 y3="-0.791059"
                                 z3="-0.59873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.384542"
                                 y3="1.454204"
                                 z3="0.265442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.254185"
                                 y3="-0.528116"
                                 z3="-0.520265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.772681"
                                 y3="1.698703"
                                 z3="0.342931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.717494"
                                 y3="0.721124"
                                 z3="-0.045286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.882282"
                                 y3="0.038755"
                                 z3="-0.137436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.071063"
                                 y3="-1.927799"
                                 z3="0.352103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.513777"
                                 y3="2.272873"
                                 z3="1.45922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.320089"
                                 y3="0.846122"
                                 z3="2.159896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.971607"
                                 y3="1.131679"
                                 z3="-2.165922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.310026"
                                 y3="2.458682"
                                 z3="-1.171356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.858281"
                                 y3="-1.591254"
                                 z3="1.17758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.433325"
                                 y3="-1.532179"
                                 z3="2.246761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.749467"
                                 y3="-1.853715"
                                 z3="-2.038892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.42539"
                                 y3="-1.766677"
                                 z3="-1.454043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.853685"
                                 y3="2.857636"
                                 z3="2.175417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.519539"
                                 y3="1.544129"
                                 z3="1.176522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.307467"
                                 y3="1.718616"
                                 z3="-1.461743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.505286"
                                 y3="3.14508"
                                 z3="-2.159878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.527242"
                                 y3="-3.814383"
                                 z3="2.247178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.857214"
                                 y3="-3.900299"
                                 z3="1.644946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.458226"
                                 y3="-4.108773"
                                 z3="-0.972314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.871004"
                                 y3="-4.1287"
                                 z3="-2.051922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.758957"
                                 y3="3.721068"
                                 z3="-0.031998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.011252"
                                 y3="4.031729"
                                 z3="0.129906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.359089"
                                 y3="-5.25526"
                                 z3="0.169674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.412903"
                                 y3="-3.846173"
                                 z3="-0.097966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.37557"
                                 y3="-1.081908"
                                 z3="-0.703046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.524439"
                                 y3="-1.766947"
                                 z3="-0.964807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.656122"
                                 y3="2.216213"
                                 z3="0.545761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.968021"
                                 y3="-1.30043"
                                 z3="-0.828647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.116566"
                                 y3="2.673351"
                                 z3="0.708386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.791195"
                                 y3="0.927655"
                                 z3="0.0172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H28N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H28N2O/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11,17-18,20H,2-3,6-9,12-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,15,20,21,10,11,12,13,18,19,6,7,8,9,17,4,5,16,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,22.1/rA:50O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s3;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.347407 0.000000 2.349865 2.378704 0.000000 2.827594 1.499414 3.742866 0.000000 3.709184 1.493137 2.862849 2.563230 0.000000 3.074305 2.549659 4.537966 1.552165 3.577570 0.000000 3.038786 2.538819 4.235515 1.551300 3.713355 2.560638 0.000000 4.645687 2.537185 4.156427 3.057319 1.554009 3.556915 4.496952 0.000000 4.716110 2.533237 3.692335 3.237074 1.554064 4.576292 3.946301 2.560351 0.000000 4.357934 3.902652 5.988524 2.551630 4.834646 1.548192 2.988122 4.649159 5.564771 0.000000 4.333495 3.894584 5.763520 2.549592 4.934031 2.986579 1.548304 5.397507 5.059894 2.549051 0.000000 6.026436 3.892424 5.087706 4.523841 2.552102 5.087003 5.873087 1.548145 2.982269 6.083211 6.749597 0.000000 6.090252 3.898137 4.733925 4.648341 2.564008 5.843712 5.464947 2.993476 1.548341 6.802961 6.479992 2.550646 0.000000 4.503019 4.410219 6.312877 2.987208 5.532362 2.557088 2.557391 5.699136 6.006397 1.547502 1.547519 7.142620 7.385622 0.000000 6.695735 4.400955 5.602678 4.937790 2.994013 5.830685 6.025000 2.557847 2.556583 6.674755 6.842228 1.547167 1.547114 7.513702 0.000000 1.272793 1.402017 1.412853 2.492378 2.553527 3.183037 3.041910 3.683775 3.566187 4.605382 4.509216 4.947857 4.872764 4.928853 5.542607 0.000000 2.966972 3.740462 1.421677 5.023421 4.232758 5.635417 5.377555 5.434464 5.039721 7.089188 6.887085 6.272008 5.952063 7.349855 6.848563 2.545487 0.000000 4.365941 4.776997 2.425328 6.166660 4.913247 6.901246 6.536926 6.123857 5.498653 8.373084 8.076832 6.665130 6.117842 8.654870 7.115299 3.780399 1.423792 0.000000 2.892002 4.451935 2.509055 5.496812 5.245458 5.813519 5.721611 6.322037 6.189634 7.194414 7.121332 7.322069 7.224301 7.373554 8.030017 3.080455 1.422006 2.454716 0.000000 5.362779 6.102089 3.729676 7.450110 6.299208 8.077079 7.751462 7.453804 6.903673 9.544865 9.272471 7.962526 7.471970 9.787797 8.456137 4.995814 2.461155 1.409143 2.835929 0.000000 4.252947 5.848584 3.776344 6.907006 6.555322 7.173474 7.080903 7.611801 7.458824 8.535133 8.458645 8.511645 8.392491 8.682728 9.230238 4.487376 2.446667 2.810131 1.411635 2.436324 0.000000 5.328581 6.565279 4.268111 7.780993 7.020394 8.206371 7.999557 8.123124 7.783260 9.627742 9.453503 8.811056 8.518603 9.811488 9.436167 5.293143 2.848552 2.449241 2.465081 1.414518 1.413876 0.000000 3.894388 2.086389 4.438946 1.109229 2.509377 2.160447 2.148140 2.692029 2.851939 2.758589 2.746634 4.004816 4.111475 3.314553 4.228394 3.364604 5.807411 6.820699 6.437305 8.165170 7.847588 8.627298 0.000000 3.844550 2.109473 2.396438 3.464017 1.108241 4.334922 4.548522 2.125653 2.170977 5.720894 5.882499 2.720953 2.774719 6.437742 3.306998 2.613424 3.598165 4.079646 4.735462 5.439200 5.937745 6.249552 3.581791 0.000000 2.412371 2.809615 4.289946 2.169455 4.064664 1.104158 2.823725 4.257221 5.176292 2.191981 3.395483 5.798748 6.504397 2.842413 6.624001 2.922021 5.174279 6.529136 5.107725 7.587438 6.410564 7.547367 3.068126 4.624183 0.000000 3.592997 2.763468 4.695779 2.188186 3.418451 1.106937 3.516634 2.983011 4.605920 2.192946 3.986603 4.447874 5.663146 3.517508 5.410873 3.494617 5.788489 6.973705 6.041650 8.151161 7.371271 8.335538 2.499127 4.084160 1.782331 0.000000 3.541759 2.743734 4.186877 2.184945 3.652329 3.515626 1.107932 4.661069 3.472792 3.988188 2.194740 5.862754 4.974745 3.519204 5.756594 3.272993 5.354865 6.348303 5.891000 7.594417 7.218122 7.986734 2.477613 4.457954 3.828000 4.349216 0.000000 2.378370 2.812890 3.972485 2.177635 4.200668 2.830370 1.104398 5.102855 4.620970 3.396112 2.184916 6.530578 6.165752 2.836064 6.810604 2.777460 4.896375 6.143475 5.011221 7.241115 6.314266 7.326198 3.065457 4.844538 2.644990 3.836381 1.785438 0.000000 4.944999 2.822848 4.865214 2.766246 2.197453 3.187376 4.165403 1.107585 2.846256 3.967174 4.783077 2.174373 3.401276 5.041215 2.826966 4.137901 6.206556 7.006604 7.005687 8.356138 8.351768 8.965847 2.094462 3.061982 4.101035 2.682424 4.402222 4.931184 0.000000 4.427591 2.751550 4.157504 3.290525 2.184644 3.346328 4.819638 1.106149 3.513887 4.550491 5.715645 2.196574 3.995128 5.753117 3.520037 3.630415 5.288689 6.065701 6.004661 7.306666 7.251047 7.839966 3.201828 2.451413 3.886530 2.539727 5.182437 5.256015 1.782453 0.000000 4.557317 2.750479 3.341615 3.570793 2.192286 5.028429 3.913627 3.519650 1.108032 6.047146 5.160211 3.987144 2.198665 6.258351 3.521089 3.432098 4.586979 4.955948 5.774280 6.333031 6.984760 7.240569 3.427226 2.528955 5.463487 5.233144 3.228365 4.434367 3.855084 4.351766 0.000000 4.989636 2.794954 4.438983 2.945633 2.182885 4.315833 3.506542 2.835642 1.108828 5.029672 4.356075 3.399220 2.182251 5.377759 2.839865 4.005934 5.831481 6.429675 6.861925 7.834657 8.188419 8.630198 2.280743 3.085515 5.063211 4.460758 3.018801 4.379225 2.672753 3.838637 1.777172 0.000000 4.889269 4.722583 6.666103 3.510421 5.650044 2.184994 3.992313 5.307434 6.525442 1.107217 3.512483 6.717675 7.709905 2.193232 7.464379 5.285197 7.660305 8.983058 7.616400 10.083814 8.894679 10.055032 3.773460 6.452016 2.515960 2.529495 5.036702 4.222589 4.666812 5.013353 7.042258 6.049568 0.000000 5.144653 4.199096 6.474620 2.834754 4.834313 2.189045 3.404493 4.429873 5.389213 1.111316 2.827162 5.715001 6.478543 2.179943 6.187342 5.161157 7.688815 8.889479 7.956925 10.134050 9.330816 10.342485 2.583263 5.814428 3.105735 2.508350 4.223033 4.080430 3.548296 4.487070 6.008134 4.718768 1.779453 0.000000 5.123022 4.191304 6.258348 2.833088 4.937703 3.403094 2.189845 5.239100 4.843790 2.828325 1.111049 6.446757 6.124371 2.180696 6.374954 5.071922 7.495004 8.599257 7.887971 9.867085 9.257771 10.173553 2.570384 5.979791 4.079697 4.222225 2.509304 3.101076 4.474529 5.708009 5.074841 3.961002 3.838257 2.652520 0.000000 4.851354 4.711002 6.317482 3.507754 5.795129 3.990738 2.183565 6.405231 5.780235 3.512235 1.107245 7.730075 7.218811 2.192862 7.719693 5.141032 7.337782 8.506173 7.497397 9.638933 8.768170 9.767637 3.758678 6.695851 4.221934 5.034913 2.531006 2.503494 5.830103 6.751907 5.709389 5.078360 4.358760 3.837098 1.779238 0.000000 6.775408 4.709952 6.040234 5.137391 3.510821 5.449913 6.554634 2.184196 3.989897 6.292374 7.264167 1.106804 3.513455 7.492028 2.193066 5.793186 7.196447 7.628250 8.162994 8.888695 9.343937 9.685137 4.545229 3.728498 6.221147 4.665923 6.651895 7.247022 2.489162 2.530832 5.037370 4.231136 6.802973 5.816288 6.894880 8.295350 0.000000 6.117053 4.190236 4.856325 5.105849 2.827218 5.657227 6.445258 2.185361 3.390154 6.818237 7.480535 1.109953 2.828113 7.871189 2.181014 4.992617 5.871925 6.088274 6.968947 7.308143 8.046104 8.212260 4.774299 2.534541 6.210767 4.993365 6.409789 6.969450 3.091017 2.510394 4.215540 4.076181 7.411472 6.578286 7.288893 8.433643 1.777374 0.000000 6.194405 4.206995 4.480673 5.230786 2.849057 6.382239 6.070147 3.413689 2.184557 7.501166 7.236966 2.830938 1.110453 8.110155 2.178962 4.927206 5.525966 5.467888 6.873545 6.757003 7.925846 7.894733 4.875967 2.605931 6.910279 6.150468 5.583669 6.625454 4.089035 4.236992 2.511513 3.096322 8.364700 7.284714 7.001047 7.956963 3.838310 2.655693 0.000000 6.866257 4.711727 5.523721 5.315647 3.521187 6.613497 5.911074 3.995461 2.187633 7.437543 6.821290 3.514040 1.106813 7.874679 2.194205 5.678087 6.714009 6.799552 8.009979 8.128868 9.156009 9.226737 4.696341 3.794065 7.309984 6.533754 5.262576 6.669610 4.224101 5.041047 2.536449 2.498791 8.402994 7.044046 6.362057 7.455898 4.360241 3.840152 1.778171 0.000000 5.599475 5.455825 7.410915 3.992441 6.491181 3.518734 3.518553 6.541742 6.866399 2.193264 2.192538 7.922843 8.186345 1.107509 8.230234 6.031578 8.454209 9.755726 8.458352 10.888387 9.751034 10.897517 4.134302 7.442199 3.853854 4.360939 4.362097 3.845371 5.770304 6.621871 7.154148 6.130505 2.537265 2.501381 2.501565 2.536006 8.182800 8.724733 8.982588 8.604605 0.000000 4.136972 4.629648 6.208726 3.393725 5.928563 2.828294 2.828102 6.230679 6.533215 2.178834 2.179488 7.738373 7.981629 1.108875 8.209096 4.831005 7.074452 8.436207 6.896969 9.462154 8.128838 9.337120 4.003991 6.713122 2.665161 3.840138 3.842132 2.657429 5.721797 6.158571 6.667669 6.039341 2.504457 3.091681 3.092574 2.504661 8.141166 8.357768 8.602360 8.523681 1.782469 0.000000 7.703757 5.447778 6.439636 6.041443 3.997769 6.899636 7.120945 3.517930 3.516458 7.733338 7.928372 2.191304 2.190657 8.601953 1.106845 6.520368 7.598524 7.703650 8.832631 8.987983 9.962418 10.049605 5.328662 4.124429 7.684417 6.417894 6.811618 7.899607 3.832755 4.362644 4.363388 3.848515 8.489753 7.205066 7.422442 8.792400 2.533856 2.503592 2.496367 2.538278 9.293788 9.309944 0.000000 6.963947 4.619409 6.185346 4.816151 3.406443 5.679277 5.826335 2.831912 2.838531 6.283076 6.413294 2.180914 2.181254 7.085135 1.109649 5.903802 7.515175 7.915462 8.627359 9.290116 9.896657 10.209169 3.921197 4.002592 6.593499 5.320697 5.579676 6.732418 2.649393 3.843311 3.851100 2.671784 7.092504 5.648391 5.798880 7.289557 2.507011 3.093900 3.092501 2.505039 7.686309 7.891425 1.779798 0.000000 3.226642 2.524254 1.020395 3.969309 2.490172 4.972579 4.519391 3.884831 3.037399 6.389823 6.044860 4.573103 3.900597 6.749538 4.900688 2.089956 2.066417 2.515496 3.377248 3.922212 4.512896 4.747197 4.439043 1.878992 4.927299 5.056840 4.271249 4.468503 4.660653 4.098048 2.626015 3.934489 7.151969 6.721693 6.380867 6.619104 5.603765 4.294382 3.549257 4.652166 7.819930 6.788763 5.667997 5.562082 0.000000 4.876172 4.765117 2.631369 6.212683 4.594446 7.105204 6.648272 5.817538 4.964229 8.567867 8.194353 6.147559 5.371667 8.893784 6.437677 4.041865 2.187650 1.098718 3.450927 2.173555 3.908838 3.441730 6.707546 3.699450 6.897802 7.123932 6.328604 6.424224 6.734969 5.911743 4.407659 5.969909 9.256592 8.958465 8.586900 8.658709 7.150642 5.528190 4.620154 5.989199 9.980135 8.805583 6.933345 7.293923 2.270558 0.000000 2.178926 4.161075 2.754826 4.965591 5.199000 5.091746 5.131552 6.180641 6.232306 6.389160 6.421618 7.353809 7.410704 6.524898 8.120504 2.784877 2.173227 3.439759 1.090794 3.926536 2.188328 3.457835 5.990159 4.888033 4.269154 5.407888 5.472231 4.328696 6.730872 5.802363 5.902777 6.759023 6.741275 7.234616 7.264244 6.793101 8.132046 7.138869 7.211738 8.215884 7.588267 5.965581 9.006481 8.602324 3.751924 4.347569 0.000000 6.395750 6.941255 4.593995 8.335483 6.969690 9.033861 8.651939 8.109860 7.445801 10.512602 10.187939 8.446963 7.834781 10.771103 8.852028 5.931355 3.449251 2.169229 3.931845 1.095961 3.434564 2.182452 8.977697 6.046642 8.601170 9.068177 8.410776 8.198679 9.056110 8.018215 6.848026 8.429582 11.080606 11.049938 10.728518 10.548852 9.378174 7.711149 7.014562 8.422935 11.870895 10.487044 9.272437 9.747638 4.599362 2.491439 5.022395 0.000000 4.682397 6.546552 4.666219 7.461080 7.384906 7.558722 7.563208 8.374048 8.351789 8.835873 8.840768 9.359639 9.355726 8.928683 10.143841 5.161402 3.434154 3.906353 2.163891 3.431896 1.096245 2.177229 8.463928 6.837735 6.684728 7.794196 7.802602 6.699298 9.055671 7.934365 7.902671 9.015046 9.091289 9.713332 9.717684 9.098670 10.143292 8.931745 8.938695 10.134759 9.958506 8.260827 10.910477 10.765976 5.485359 5.005066 2.507829 4.344926 0.000000 6.342422 7.655698 5.363132 8.855772 8.103860 9.237051 9.043115 9.182910 8.856491 10.644133 10.477777 9.833464 9.549366 10.806938 10.468389 6.372506 3.943714 3.443101 3.456033 2.184156 2.185181 1.095168 9.715463 7.309306 8.535900 9.360197 9.032959 8.329855 10.040108 8.869298 8.296090 9.714392 11.031600 11.386693 11.224669 10.755192 10.690790 9.190041 8.882502 10.241176 11.883248 10.282799 11.044428 11.266158 5.821176 4.347058 4.363323 2.521396 2.515865 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H28N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.72841"
                                 y3="-1.892859"
                                 z3="-0.238472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.65706"
                                 y3="-0.012116"
                                 z3="-0.006963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.700354"
                                 y3="0.193529"
                                 z3="0.234998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.886272"
                                 y3="-0.865914"
                                 z3="0.084191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.84043"
                                 y3="1.465885"
                                 z3="-0.113479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.177842"
                                 y3="-1.664274"
                                 z3="-1.214587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.87575"
                                 y3="-1.797365"
                                 z3="1.324683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.789893"
                                 y3="1.870902"
                                 z3="-1.275127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2988"
                                 y3="2.105303"
                                 z3="1.226728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.509298"
                                 y3="-2.44475"
                                 z3="-1.092192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.209903"
                                 y3="-2.575132"
                                 z3="1.435856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.890477"
                                 y3="3.411641"
                                 z3="-1.388101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.42056"
                                 y3="3.644282"
                                 z3="1.108067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.506462"
                                 y3="-3.374848"
                                 z3="0.144607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.355749"
                                 y3="4.04749"
                                 z3="-0.056582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.593814"
                                 y3="-0.645024"
                                 z3="-0.026828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.080697"
                                 y3="-0.114961"
                                 z3="0.091293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.00949"
                                 y3="0.906561"
                                 z3="0.439171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.567991"
                                 y3="-1.3640"
                                 z3="-0.382573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.396105"
                                 y3="0.689227"
                                 z3="0.313668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.959977"
                                 y3="-1.562689"
                                 z3="-0.507515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.884309"
                                 y3="-0.549368"
                                 z3="-0.164243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.724893"
                                 y3="-0.154921"
                                 z3="0.231138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.140566"
                                 y3="1.903621"
                                 z3="-0.385938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.339226"
                                 y3="-2.360846"
                                 z3="-1.389733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.218062"
                                 y3="-0.970464"
                                 z3="-2.076166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.705706"
                                 y3="-1.19226"
                                 z3="2.237068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.035399"
                                 y3="-2.508148"
                                 z3="1.233616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.803285"
                                 y3="1.459085"
                                 z3="-1.101382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.416267"
                                 y3="1.435043"
                                 z3="-2.220641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.590999"
                                 y3="1.830727"
                                 z3="2.033797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.282829"
                                 y3="1.680488"
                                 z3="1.510842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.682021"
                                 y3="-3.032351"
                                 z3="-2.014592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.355983"
                                 y3="-1.730042"
                                 z3="-1.006514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.043954"
                                 y3="-1.865658"
                                 z3="1.624096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.169345"
                                 y3="-3.255922"
                                 z3="2.308135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.586389"
                                 y3="3.679082"
                                 z3="-2.206144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.899788"
                                 y3="3.82821"
                                 z3="-1.665594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.41483"
                                 y3="4.081333"
                                 z3="0.933146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.787982"
                                 y3="4.066786"
                                 z3="2.062806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.477974"
                                 y3="-3.899138"
                                 z3="0.233263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.727628"
                                 y3="-4.152893"
                                 z3="0.01169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.393137"
                                 y3="5.149605"
                                 z3="-0.151724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.388241"
                                 y3="3.709259"
                                 z3="0.168983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.509928"
                                 y3="1.1147"
                                 z3="0.630457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.64227"
                                 y3="1.874556"
                                 z3="0.807023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.856322"
                                 y3="-2.153331"
                                 z3="-0.628165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.09386"
                                 y3="1.488705"
                                 z3="0.587719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.323489"
                                 y3="-2.529561"
                                 z3="-0.874626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.961486"
                                 y3="-0.720486"
                                 z3="-0.263243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H28N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H28N2O/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11,17-18,20H,2-3,6-9,12-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,15,20,21,10,11,12,13,18,19,6,7,8,9,17,4,5,16,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,22.1/rA:50O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s3;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3267612 0.1776042 0.1277908</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= 17766 NPrTT= 88956 LenC2= 15508 LenP2D= 48113.</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= 276 RedAO= T EigKep= 8.76D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 265 265 266 267 267 MxSgAt= 50 MxSgA2= 50.</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">-923.814432083015</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.723372364644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.091059718371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.137496045526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.414123680882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.083381901203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054114144323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.256919853905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173537952702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.330832639656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073912785751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.331495539598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000662899942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.331980800804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000485261206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.331995461484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014660679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332496485392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000501023908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332504598821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008113429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332503289599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001309223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332504912322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001622724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332504947729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332504950625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332504951079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332504951086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.332504951085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-924.332504951</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.194119844531e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.824698460958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.142859490633e+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=      250954 IEndB=      250954 NGot=   402653184 MDV=   402495323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495323 LenY=   402418706</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 402652404 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.23D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.30D+02 2.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.33D-01 6.89D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 8.17D-05 8.31D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.14D-08 1.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.05D-12 1.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.22D-15 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 681 with 153 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 223.24 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">286.775 -0.360 226.539 0.056 13.071 156.397</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">456.711 -6.882 397.272 -4.708 42.460 256.627</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">PT8567.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T00:45:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.71776 -14.02979 -14.01905 -10.01674 -9.94848 -9.94687 -9.93082 -9.90423 -9.90335 -9.90183 -9.90160 -9.90106 -9.90055 -9.89984 -9.89575 -9.89256 -9.88713 -9.88498 -9.88424 -9.88179 -9.87889 -9.87668 -0.94860 -0.85685 -0.84170 -0.76024 -0.75848 -0.73695 -0.68052 -0.67827 -0.67470 -0.66654 -0.65901 -0.64625 -0.57927 -0.56228 -0.55967 -0.55356 -0.53742 -0.53615 -0.51082 -0.49921 -0.49703 -0.47652 -0.46299 -0.44178 -0.42669 -0.41690 -0.40470 -0.39965 -0.39772 -0.38653 -0.38435 -0.37950 -0.37926 -0.37411 -0.36948 -0.36370 -0.35410 -0.34733 -0.34375 -0.33559 -0.32968 -0.32337 -0.31574 -0.31274 -0.30980 -0.30957 -0.29643 -0.29309 -0.28947 -0.28782 -0.28118 -0.27742 -0.26871 -0.26239 -0.25817 -0.25259 -0.21700 -0.20034 -0.19174 -0.17864</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.02970 -0.02807 0.01761 0.04188 0.07069 0.07537 0.08416 0.08861 0.09913 0.10149 0.10214 0.11131 0.11391 0.11611 0.11689 0.12442 0.12998 0.13628 0.13692 0.14034 0.14330 0.14736 0.15754 0.15950 0.16157 0.16422 0.16857 0.17205 0.18047 0.18163 0.18474 0.18744 0.19201 0.19385 0.20092 0.20121 0.20308 0.20867 0.21144 0.21387 0.21618 0.22096 0.22573 0.22883 0.23127 0.23464 0.23619 0.24125 0.24939 0.26666 0.26765 0.28002 0.28230 0.29002 0.29304 0.29862 0.30464 0.30616 0.31048 0.31535 0.31900 0.32482 0.32977 0.33690 0.34485 0.34516 0.34884 0.36002 0.36156 0.36521 0.36963 0.37455 0.38368 0.38879 0.39360 0.39878 0.40170 0.40354 0.40921 0.41081 0.41698 0.42118 0.42792 0.43633 0.43799 0.44218 0.44873 0.45642 0.47056 0.47657 0.48334 0.48779 0.49052 0.49410 0.49688 0.50967 0.52240 0.52678 0.53041 0.56114 0.57015 0.59927 0.61249 0.61304 0.62545 0.63499 0.65086 0.65992 0.67062 0.68062 0.68856 0.70266 0.71604 0.72054 0.73862 0.74818 0.79101 0.82985 0.83916 0.84707 0.86214 0.87669 0.88862 0.90189 0.91903 0.92774 0.94292 0.94552 0.95229 0.95525 0.97099 0.97495 0.97994 1.00503 1.01114 1.02570 1.03309 1.03875 1.06776 1.08568 1.09082 1.09881 1.10277 1.12017 1.12463 1.12968 1.14066 1.14771 1.15468 1.16667 1.17376 1.17907 1.18966 1.20047 1.21146 1.21949 1.24270 1.24554 1.27748 1.29046 1.30638 1.32181 1.38135 1.38652 1.40385 1.43235 1.46851 1.47962 1.50287 1.55362 1.60328 1.77789 22.30623 22.41757 22.46940 22.50798 22.55759 22.56713 22.58407 22.59668 22.61668 22.62038 22.64275 22.65464 22.66367 22.67971 22.68096 22.68623 22.69447 22.71507 22.78033 31.51701 31.58102 41.60049</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.312375 -0.221296 -0.507153 0.041669 -0.077175 -0.442225 -0.453410 -0.408403 -0.410813 -0.396692 -0.395983 -0.403734 -0.388298 -0.387672 -0.390173 0.239837 0.478803 -0.459329 -0.343714 -0.200583 -0.216042 -0.263483 0.168878 0.176081 0.259493 0.199282 0.193497 0.255515 0.195261 0.217045 0.207279 0.200472 0.199395 0.181926 0.182710 0.200046 0.206404 0.194403 0.189937 0.205187 0.193938 0.200990 0.204578 0.193626 0.304488 0.210850 0.308280 0.221463 0.222049 0.225173</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N 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="22">-0.312375 -0.221296 -0.202666 0.210547 0.098906 0.016551 -0.004398 0.003904 -0.003063 -0.015371 -0.013227 -0.002928 0.006825 0.007256 0.008030 0.239837 0.478803 -0.248480 -0.035434 0.020880 0.006007 -0.038310</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">-9.69455717e-01 1.63427368e+00 2.32023198e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.86775364e+02 -3.60436152e-01 2.26538541e+02 5.62665763e-02 1.30713230e+01 1.56397172e+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">-12.7340 -0.0007 -0.0004 0.0006 0.1035 7.9016 29.4487 30.5077 38.1039</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H28N2O/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11,17-18,20H,2-3,6-9,12-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,15,20,21,10,11,12,13,18,19,6,7,8,9,17,4,5,16,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,22.1/rA:50O1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s2s3;s3;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
