<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220914</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.28648"
                        y3="-0.77931"
                        z3="-1.78918"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.00713"
                        y3="-0.23961"
                        z3="-1.18133"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.0332"
                        y3="0.79721"
                        z3="-0.1106"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.51982"
                        y3="0.19591"
                        z3="1.14349"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.11116"
                        y3="3.72858"
                        z3="-0.01721"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.93249"
                        y3="-1.4916"
                        z3="-0.10705"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.26573"
                        y3="-0.71847"
                        z3="-0.32809"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.0940"
                        y3="-3.00794"
                        z3="-1.71789"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.67958"
                        y3="-1.18186"
                        z3="-2.56951"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.68574"
                        y3="0.12418"
                        z3="1.44885"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-6.68156"
                        y3="-0.31256"
                        z3="1.96342"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0709"
                        y3="1.16919"
                        z3="-0.59927"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9115"
                        y3="1.05849"
                        z3="-1.90428"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.36957"
                        y3="0.66335"
                        z3="-0.89709"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.69414"
                        y3="0.35173"
                        z3="0.52796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.36617"
                        y3="1.5161"
                        z3="-1.75904"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.2769"
                        y3="0.70313"
                        z3="0.33427"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.02304"
                        y3="2.60192"
                        z3="-0.25513"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.09354"
                        y3="0.9367"
                        z3="1.73711"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.86514"
                        y3="-1.03156"
                        z3="0.34715"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.26449"
                        y3="0.45188"
                        z3="-1.18603"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.66554"
                        y3="0.19065"
                        z3="0.07141"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.65661"
                        y3="0.15044"
                        z3="2.74831"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.43105"
                        y3="-1.81201"
                        z3="1.3567"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.82751"
                        y3="-1.22317"
                        z3="2.56213"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.11699"
                        y3="-1.72753"
                        z3="-1.20074"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.31555"
                        y3="-0.69657"
                        z3="-1.33443"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.85725"
                        y3="-0.20343"
                        z3="0.39928"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.80784"
                        y3="-0.2733"
                        z3="0.90361"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.42495"
                        y3="1.65967"
                        z3="-2.69961"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.88487"
                        y3="0.00867"
                        z3="-2.27092"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.32643"
                        y3="-0.37315"
                        z3="-1.29334"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.8216"
                        y3="1.26286"
                        z3="-1.71487"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.76535"
                        y3="1.80367"
                        z3="-2.75884"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.43368"
                        y3="2.43874"
                        z3="-1.13588"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.35211"
                        y3="1.7404"
                        z3="0.73819"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.83003"
                        y3="0.10843"
                        z3="1.16801"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.9848"
                        y3="2.00792"
                        z3="1.90674"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.56969"
                        y3="-1.50203"
                        z3="-0.59097"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.96212"
                        y3="0.61669"
                        z3="3.68351"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.56707"
                        y3="-2.88153"
                        z3="1.20247"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.26637"
                        y3="-1.83329"
                        z3="3.34858"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.7949"
                        y3="-3.67067"
                        z3="-1.4212"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.64034"
                        y3="-3.17014"
                        z3="-2.60462"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.63928"
                        y3="-1.43252"
                        z3="-2.74879"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.0506"
                        y3="-1.08729"
                        z3="-3.35126"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.56693"
                        y3="1.01102"
                        z3="1.91577"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.20277"
                        y3="-0.60016"
                        z3="1.92247"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.64216"
                        y3="-0.57967"
                        z3="1.81959"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.40949"
                        y3="0.07045"
                        z3="2.85551"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C18H21N11"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2662999999997</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/C18H21N11/c19-10-18(11-4-2-1-3-5-11,8-6-12-24-14(20)28-15(21)25-12)9-7-13-26-16(22)29-17(23)27-13/h1-5H,6-9,20-23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,19,20,16,17,13,14,18,15,21,22,26,28,27,29,12,5,8,10,9,11,1,3,2,4,6,7/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.2,25.2,26.2,27.2,28.2,29.2/rA:50N2N2N2N2N1N2N2NNNNCCCC3CCC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s13;s14;s5s12;s15;s15;s1s3s16;s2s4s17;s19;s20;s23s24;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s13;s13;s14;s14;s16;s16;s17;s17;s19;s20;s23;s24;s25;s8;s8;s9;s9;s10;s10;s11;s11;/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-11354.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=000220914.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220914</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">14 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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">2 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 20 20 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">21 26 22 27 21 28 22 29 18 26 28 27 29 26 43 44 27 45 46 28 47 48 29 49 50 13 14 15 18 16 30 31 17 32 33 19 20 21 34 35 22 36 37 23 38 24 39 25 40 25 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3712 1.3911 1.3679 1.3943 1.3663 1.393 1.3708 1.3916 1.1549 1.3845 1.3861 1.3842 1.3874 1.3811 1.0092 1.0092 1.376 1.008 1.0078 1.3767 1.0093 1.0081 1.3741 1.0074 1.0082 1.5562 1.5555 1.5256 1.4765 1.5319 1.1094 1.1123 1.5301 1.1105 1.1102 1.4013 1.4055 1.5059 1.1143 1.1154 1.5034 1.1157 1.1174 1.3992 1.09 1.3959 1.0903 1.3967 1.0887 1.3989 1.0891 1.0878</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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">21 22 21 22 26 27 26 26 43 27 27 45 28 28 47 29 29 49 13 13 13 14 14 15 12 12 12 16 16 30 12 12 12 17 17 32 12 12 19 13 13 13 21 21 34 14 14 14 22 22 36 15 15 23 15 15 24 1 1 3 2 2 4 19 19 25 20 20 25 23 23 24 1 1 6 2 2 7 3 3 6 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">26 27 28 29 28 29 43 44 44 45 46 46 47 48 48 49 50 50 14 15 18 15 18 18 16 30 31 30 31 31 17 32 33 32 33 33 19 20 20 21 34 35 34 35 35 22 36 37 36 37 37 23 38 38 24 39 39 3 16 16 4 17 17 25 40 40 25 41 41 24 42 42 6 8 8 7 9 9 6 10 10 7 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">115.8207 115.9737 116.0653 116.1471 114.5156 114.4431 119.1545 119.0456 117.7095 119.9488 119.8701 118.6588 119.4032 119.7242 118.3194 120.2506 119.9995 118.9721 108.4525 111.1513 107.3886 110.2146 107.5341 111.9461 114.3413 109.0102 109.3058 108.8187 109.6292 105.3464 112.7441 109.6257 110.0286 109.54 109.7139 104.8919 122.0269 118.818 119.1542 113.0433 109.4032 110.9496 108.064 109.6249 105.4343 113.4642 110.8248 110.4571 108.5401 108.5691 104.5753 120.2454 121.0701 118.6807 120.4345 120.1603 119.399 124.3442 118.4722 117.1615 124.1811 119.8689 115.9497 120.3688 119.542 120.0892 120.1823 119.8187 119.9986 119.6141 120.3048 120.081 124.7261 117.6205 117.6186 124.7158 117.5404 117.7337 124.471 117.6537 117.837 124.5178 117.7224 117.7554</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9234</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.1631</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">26 26 21 21 27 27 22 22 28 28 21 21 29 29 22 22 28 28 26 26 29 29 27 27 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 14 14 14 15 15 15 18 18 18 13 13 13 15 15 15 18 18 18 13 13 14 14 18 18 12 12 12 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 12 12 20 20 12 12 19 19 13 13 34 34 35 35 14 14 36 36 37 37 15 15 38 38 15 15 39 39 19 19 40 40 20 20 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">21 21 26 26 22 22 27 27 21 21 28 28 22 22 29 29 26 26 28 28 27 27 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">3 16 6 8 4 17 7 9 1 16 6 10 2 17 7 11 1 8 3 10 2 9 4 11 1 6 1 6 2 7 2 7 3 6 3 6 4 7 4 7 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 19 20 19 20 19 20 21 34 35 21 34 35 21 34 35 22 36 37 22 36 37 22 36 37 23 38 23 38 24 39 24 39 1 3 1 3 1 3 2 4 2 4 2 4 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">2.8643 -178.8973 -2.4325 175.366 -0.1447 -179.9277 1.0907 -177.7226 -1.6168 -179.8764 -0.261 177.434 -0.0082 179.7826 -0.7565 178.4634 0.7832 -177.0154 0.638 -177.0531 -1.7349 177.0763 1.5576 -177.6622 169.4715 -12.5705 12.7147 -169.3273 -173.6927 7.4094 -7.9499 173.1522 10.2346 -171.9142 171.8189 -10.33 175.4122 -5.314 5.6164 -175.1098 -179.5989 58.3735 -56.2901 -58.2884 179.684 65.0204 64.4691 -57.5586 -172.2222 178.8299 56.5184 -58.3414 56.9445 -65.3669 179.7732 -65.3324 172.3562 57.4963 121.06 -59.2708 -118.6671 61.0022 0.9696 -179.3612 82.6034 -156.9272 -41.0159 -155.2642 -34.7948 81.1165 -40.5308 79.9386 -164.1501 -178.8018 58.789 -56.6311 -56.4422 -178.8514 65.7286 58.1938 -64.2154 -179.6354 179.7514 -0.9665 0.0832 179.3653 -179.9605 0.9559 -0.2816 -179.3652 53.486 -128.1487 -67.7438 110.6216 177.8319 -3.8028 -0.581 179.6185 123.085 -56.7155 -123.7943 56.4052 0.0831 -179.949 -179.216 0.7519 0.3144 -179.4545 179.4049 -0.3639 -0.0528 179.9334 179.9795 -0.0344 -0.1454 179.8684 179.6231 -0.3631</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">266</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= 23436 NPrTT= 120967 LenC2= 18973 LenP2D= 58277.</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= 332 RedAO= T EigKep= 6.92D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 266</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">0.00237 0.00313 0.00362 0.00406 0.00418 0.00614 0.00784 0.01045 0.01354 0.01403 0.01841 0.01847 0.01859 0.01877 0.01899 0.01919 0.01931 0.01950 0.01962 0.01993 0.01999 0.02008 0.02021 0.02034 0.02046 0.02053 0.02069 0.02084 0.02095 0.02111 0.02115 0.02120 0.02128 0.02162 0.02239 0.03520 0.03776 0.03913 0.04355 0.04485 0.04713 0.04876 0.05196 0.05276 0.05631 0.06730 0.06879 0.07646 0.08294 0.08579 0.08861 0.09650 0.09802 0.12354 0.12641 0.13033 0.13199 0.14761 0.15938 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16021 0.18716 0.19723 0.21964 0.21993 0.22007 0.22210 0.22413 0.23485 0.24761 0.24912 0.24966 0.24975 0.24999 0.25000 0.25000 0.25000 0.25001 0.25029 0.25117 0.25295 0.26115 0.26321 0.27461 0.28820 0.29538 0.29626 0.31459 0.31895 0.31958 0.32041 0.32097 0.32188 0.32300 0.32520 0.32558 0.32605 0.32800 0.34740 0.34855 0.34897 0.34937 0.34998 0.35123 0.41562 0.41717 0.43860 0.43995 0.45035 0.45279 0.45541 0.45739 0.45935 0.46047 0.46099 0.46110 0.46231 0.46276 0.46305 0.46333 0.46402 0.46848 0.46957 0.47774 0.47830 0.48256 0.48873 0.49604 0.49775 0.49939 0.50087 0.50834 0.51071 0.53497 1.13161</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.66951342D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00200371 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000047 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="256">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000027 0.000006 0.007550 0.002004</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.515511e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 20 20 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">21 26 22 27 21 28 22 29 18 26 28 27 29 26 43 44 27 45 46 28 47 48 29 49 50 13 14 15 18 16 30 31 17 32 33 19 20 21 34 35 22 36 37 23 38 24 39 25 40 25 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3695 1.3774 1.3663 1.3819 1.3633 1.3825 1.3682 1.3777 1.1934 1.3705 1.3698 1.3686 1.3727 1.3722 1.0166 1.0164 1.3707 1.0167 1.0166 1.3694 1.0169 1.0165 1.3702 1.0166 1.0168 1.575 1.5745 1.5478 1.4835 1.5491 1.1061 1.1054 1.5373 1.1047 1.1052 1.4156 1.4193 1.5148 1.1078 1.1031 1.514 1.1078 1.1069 1.4136 1.0956 1.4107 1.0959 1.412 1.0958 1.4147 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">21 22 21 22 26 27 26 26 43 27 27 45 28 28 47 29 29 49 13 13 13 14 14 15 12 12 12 16 16 30 12 12 12 17 17 32 12 12 19 13 13 13 21 21 34 14 14 14 22 22 36 15 15 23 15 15 24 1 1 3 2 2 4 19 19 25 20 20 25 23 23 24 1 1 6 2 2 7 3 3 6 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">26 27 28 29 28 29 43 44 44 45 46 46 47 48 48 49 50 50 14 15 18 15 18 18 16 30 31 30 31 31 17 32 33 32 33 33 19 20 20 21 34 35 34 35 35 22 36 37 36 37 37 23 38 38 24 39 39 3 16 16 4 17 17 25 40 40 25 41 41 24 42 42 6 8 8 7 9 9 6 10 10 7 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">114.821 114.8006 114.7159 114.9253 113.9272 113.9009 119.2706 118.9348 121.7344 119.3472 118.8837 121.7642 118.6774 119.4754 121.822 119.427 118.776 121.7948 107.6696 112.388 107.3904 110.5056 107.8928 110.8111 115.8004 107.1076 108.7058 109.1574 108.589 107.1545 113.9652 108.0293 108.9147 109.6725 109.72 106.2405 122.3697 119.0588 118.5585 114.249 107.713 111.7658 107.0093 108.5727 107.1911 114.0575 110.8258 110.8714 107.59 107.6991 105.3575 120.7591 119.7955 119.4447 120.7841 120.1179 119.0911 125.1334 117.0325 117.8015 124.9764 118.7976 116.226 120.3099 119.5563 120.1338 120.2663 119.6323 120.1005 119.3221 120.4026 120.2751 125.69 117.0313 117.2786 125.7362 116.7183 117.5455 125.7046 116.6279 117.6675 125.6604 116.9768 117.3627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.88</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">26 26 21 21 27 27 22 22 28 28 21 21 29 29 22 22 28 28 26 26 29 29 27 27 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 14 14 14 15 15 15 18 18 18 13 13 13 15 15 15 18 18 18 13 13 14 14 18 18 12 12 12 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 12 12 20 20 12 12 19 19 13 13 34 34 35 35 14 14 36 36 37 37 15 15 38 38 15 15 39 39 19 19 40 40 20 20 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">21 21 26 26 22 22 27 27 21 21 28 28 22 22 29 29 26 26 28 28 27 27 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">3 16 6 8 4 17 7 9 1 16 6 10 2 17 7 11 1 8 3 10 2 9 4 11 1 6 1 6 2 7 2 7 3 6 3 6 4 7 4 7 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 19 20 19 20 19 20 21 34 35 21 34 35 21 34 35 22 36 37 22 36 37 22 36 37 23 38 23 38 24 39 24 39 1 3 1 3 1 3 2 4 2 4 2 4 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">0.7546 178.6262 0.0706 -179.9668 0.1041 -179.9501 -0.1095 179.8984 -1.0559 -178.9126 0.595 -179.4985 -0.0433 -179.9903 -0.0244 179.9945 -0.4627 179.5747 0.106 -179.7996 0.0515 -179.9565 0.0204 -179.9986 178.78 -1.2541 1.551 -178.4831 -179.6728 0.3344 -0.4633 179.5439 1.1885 -178.8972 179.3972 -0.6885 179.7509 -0.2319 0.2824 -179.7004 178.553 56.5363 -58.9331 -59.5203 178.463 62.9936 62.5981 -59.4186 -174.888 -176.8789 60.9734 -54.0148 60.0339 -62.1139 -177.102 -61.2546 176.5976 61.6095 122.776 -58.5558 -116.9235 61.7447 2.6188 -178.7129 84.2523 -157.0185 -39.5272 -154.8278 -36.0987 81.3926 -38.3234 80.4058 -162.1029 -179.3229 59.0829 -57.551 -58.0838 -179.678 63.6882 58.2537 -63.3405 -179.9744 178.6694 -1.6349 -0.0052 179.6905 -178.7598 2.205 -0.0405 -179.0756 51.4738 -130.4939 -67.6534 110.3789 176.952 -5.0156 0.3225 -179.727 123.688 -56.3615 -123.1828 56.7677 -0.0025 179.955 -179.6992 0.2583 0.094 -179.5629 179.1389 -0.518 0.0549 179.897 -179.9023 -0.0602 -0.1003 -179.9426 179.555</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.286477"
                                 y3="-0.77931"
                                 z3="-1.789178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.007129"
                                 y3="-0.239613"
                                 z3="-1.181334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.033202"
                                 y3="0.797211"
                                 z3="-0.110604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.519824"
                                 y3="0.195905"
                                 z3="1.143487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.111164"
                                 y3="3.728582"
                                 z3="-0.017208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.932486"
                                 y3="-1.491597"
                                 z3="-0.10705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.265726"
                                 y3="-0.71847"
                                 z3="-0.328094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.094001"
                                 y3="-3.007944"
                                 z3="-1.717891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.679579"
                                 y3="-1.181855"
                                 z3="-2.569514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.68574"
                                 y3="0.124177"
                                 z3="1.448854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.681561"
                                 y3="-0.312562"
                                 z3="1.963424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.070902"
                                 y3="1.169195"
                                 z3="-0.599274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.911496"
                                 y3="1.058491"
                                 z3="-1.904281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.369566"
                                 y3="0.663354"
                                 z3="-0.897091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.694135"
                                 y3="0.351733"
                                 z3="0.527957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.366168"
                                 y3="1.516102"
                                 z3="-1.759042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.276895"
                                 y3="0.703133"
                                 z3="0.334268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.023035"
                                 y3="2.601916"
                                 z3="-0.25513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.093545"
                                 y3="0.936702"
                                 z3="1.737105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.865142"
                                 y3="-1.031559"
                                 z3="0.347147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.264485"
                                 y3="0.45188"
                                 z3="-1.186033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.665541"
                                 y3="0.190645"
                                 z3="0.071405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.656605"
                                 y3="0.150438"
                                 z3="2.748308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.431045"
                                 y3="-1.812008"
                                 z3="1.356698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.827511"
                                 y3="-1.223174"
                                 z3="2.56213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.11699"
                                 y3="-1.727526"
                                 z3="-1.200741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.315546"
                                 y3="-0.696566"
                                 z3="-1.334425">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.857246"
                                 y3="-0.203433"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.807837"
                                 y3="-0.273296"
                                 z3="0.903605">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.424945"
                                 y3="1.65967"
                                 z3="-2.699611">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="0.884867"
                                 y3="0.00867"
                                 z3="-2.270919">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.326428"
                                 y3="-0.373145"
                                 z3="-1.293342">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.821599"
                                 y3="1.26286"
                                 z3="-1.714874">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.765353"
                                 y3="1.803665"
                                 z3="-2.758844">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="2.433679"
                                 y3="2.438737"
                                 z3="-1.135878">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.35211"
                                 y3="1.740395"
                                 z3="0.738185">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.830026"
                                 y3="0.10843"
                                 z3="1.168011">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a38"
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                                 y3="2.007922"
                                 z3="1.906736">
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                           <atom elementType="H"
                                 id="a40"
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                                 y3="0.616688"
                                 z3="3.683514">
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                           <atom elementType="H"
                                 id="a41"
                                 x3="1.567065"
                                 y3="-2.881533"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.266373"
                                 y3="-1.833294"
                                 z3="3.348583">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.794903"
                                 y3="-3.670672"
                                 z3="-1.421198">
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                           </atom>
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                                 id="a44"
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                                 y3="-3.170136"
                                 z3="-2.604622">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.63928"
                                 y3="-1.43252"
                                 z3="-2.748786">
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                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.050602"
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                                 z3="-3.351258">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.566925"
                                 y3="1.011016"
                                 z3="1.915766">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.202765"
                                 y3="-0.600157"
                                 z3="1.922467">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.642164"
                                 y3="-0.579666"
                                 z3="1.819587">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.40949"
                                 y3="0.070446"
                                 z3="2.855511">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a50" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H21N11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2662999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21N11/c19-10-18(11-4-2-1-3-5-11,8-6-12-24-14(20)28-15(21)25-12)9-7-13-26-16(22)29-17(23)27-13/h1-5H,6-9,20-23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,19,20,16,17,13,14,18,15,21,22,26,28,27,29,12,5,8,10,9,11,1,3,2,4,6,7/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.2,25.2,26.2,27.2,28.2,29.2/rA:50N2N2N2N2N1N2N2NNNNCCCC3CCC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s13;s14;s5s12;s15;s15;s1s3s16;s2s4s17;s19;s20;s23s24;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s13;s13;s14;s14;s16;s16;s17;s17;s19;s20;s23;s24;s25;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3282168 0.0791374 0.0777204</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <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>
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                        <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="332">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="332">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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>
                     <matrix cols="1"
                             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">-0.3803 -5.2366 -0.3834</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2643</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.7663 -176.0663 -141.1160</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9082 10.2272 7.9470</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.2166 -27.0834 7.8668 -4.9082 10.2272 7.9470</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-171.6599 -122.6230 22.2725 62.9253 -55.7910 89.2796 -33.1549 -17.5410 -22.7572 6.3579</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11788.8684 -2279.2263 -1961.0187 204.0713 57.2185 -51.2912 54.8315 179.6606 49.3967 -2588.2808 -1812.4637 -610.2439 239.1506 -85.0643 92.8609</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.31934"
                                 y3="-0.767235"
                                 z3="-1.821302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.040276"
                                 y3="-0.277607"
                                 z3="-1.174488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.178528"
                                 y3="0.827844"
                                 z3="-0.208773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.673692"
                                 y3="0.303781"
                                 z3="1.093231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.116068"
                                 y3="3.71697"
                                 z3="0.103182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.129091"
                                 y3="-1.426748"
                                 z3="-0.31543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.331914"
                                 y3="-0.679476"
                                 z3="-0.413683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.263682"
                                 y3="-2.911733"
                                 z3="-1.90623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.654545"
                                 y3="-1.215326"
                                 z3="-2.591033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="5.910582"
                                 y3="0.162607"
                                 z3="1.219854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.874596"
                                 y3="-0.095216"
                                 z3="1.789642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.055488"
                                 y3="1.115641"
                                 z3="-0.502541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.897192"
                                 y3="1.010855"
                                 z3="-1.829599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.401248"
                                 y3="0.608956"
                                 z3="-0.819294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.675062"
                                 y3="0.295691"
                                 z3="0.65483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.364427"
                                 y3="1.499216"
                                 z3="-1.737728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.373022"
                                 y3="0.720963"
                                 z3="0.366685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.029678"
                                 y3="2.55258"
                                 z3="-0.143805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.03699"
                                 y3="0.883205"
                                 z3="1.890871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.863886"
                                 y3="-1.100856"
                                 z3="0.486268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.334323"
                                 y3="0.460151"
                                 z3="-1.214075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.770231"
                                 y3="0.219289"
                                 z3="0.069275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.574754"
                                 y3="0.096792"
                                 z3="2.935184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.401269"
                                 y3="-1.887546"
                                 z3="1.526676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.759112"
                                 y3="-1.291969"
                                 z3="2.759019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.239009"
                                 y3="-1.66692"
                                 z3="-1.329458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.339887"
                                 y3="-0.710962"
                                 z3="-1.355963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.051501"
                                 y3="-0.161528"
                                 z3="0.203877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.935909"
                                 y3="-0.160054"
                                 z3="0.793617">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.365704"
                                 y3="1.601056"
                                 z3="-2.599483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.896623"
                                 y3="-0.041604"
                                 z3="-2.167596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.333432"
                                 y3="-0.444073"
                                 z3="-1.146359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.798067"
                                 y3="1.175422"
                                 z3="-1.68135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.695763"
                                 y3="1.765345"
                                 z3="-2.760781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.455099"
                                 y3="2.407917"
                                 z3="-1.118931">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.459909"
                                 y3="1.77171"
                                 z3="0.706815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.993239"
                                 y3="0.15991"
                                 z3="1.242074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.904596"
                                 y3="1.960387"
                                 z3="2.041159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.606625"
                                 y3="-1.579626"
                                 z3="-0.465313">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.848867"
                                 y3="0.572183"
                                 z3="3.883707">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.545706"
                                 y3="-2.962955"
                                 z3="1.373564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.177399"
                                 y3="-1.902717"
                                 z3="3.5669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.94175"
                                 y3="-3.596332"
                                 z3="-1.582187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.630309"
                                 y3="-3.109614"
                                 z3="-2.676174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.600864"
                                 y3="-1.541019"
                                 z3="-2.769916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.934869"
                                 y3="-1.241797"
                                 z3="-3.308541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.854741"
                                 y3="1.09219"
                                 z3="1.628223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.564853"
                                 y3="-0.535375"
                                 z3="1.56349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.819256"
                                 y3="-0.423879"
                                 z3="1.607846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.605668"
                                 y3="0.290108"
                                 z3="2.691344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a50" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H21N11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2662999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21N11/c19-10-18(11-4-2-1-3-5-11,8-6-12-24-14(20)28-15(21)25-12)9-7-13-26-16(22)29-17(23)27-13/h1-5H,6-9,20-23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,19,20,16,17,13,14,18,15,21,22,26,28,27,29,12,5,8,10,9,11,1,3,2,4,6,7/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.2,25.2,26.2,27.2,28.2,29.2/rA:50N2N2N2N2N1N2N2NNNNCCCC3CCC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s13;s14;s5s12;s15;s15;s1s3s16;s2s4s17;s19;s20;s23s24;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s13;s13;s14;s14;s16;s16;s17;s17;s19;s20;s23;s24;s25;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.382474 5.603375 7.800390 4.325851 7.772492 3.977665 4.352564 4.776679 3.100468 2.548906 6.213309 5.281611 0.000000 6.202207 3.197117 6.375092 2.688435 4.180134 7.461292 4.719132 7.648259 5.476235 7.903852 4.918594 2.855588 4.302775 2.191194 2.735529 5.446303 1.106942 3.391328 3.182197 3.213088 5.874158 2.129949 3.949833 3.974387 4.299908 6.985055 4.325305 7.128080 3.980972 4.732765 4.474121 2.550442 3.100929 6.370793 5.515033 1.761302 0.000000 5.309380 6.308785 4.130797 5.895779 2.807685 5.905298 8.084690 7.113571 8.635085 5.382049 8.050130 2.811581 3.985528 3.914776 2.178487 4.077226 3.883660 2.449006 1.095644 3.433738 4.330223 5.364117 2.172874 3.913817 3.438509 5.969650 7.594084 5.007489 7.269466 4.685625 4.660649 4.577168 4.666650 5.128835 3.548311 3.624358 3.503955 0.000000 3.139667 4.877691 4.315115 5.818765 5.375817 4.527530 6.996875 4.150279 6.622209 5.831562 7.953424 2.751291 2.942158 2.991111 2.185456 3.766720 3.855286 4.193254 3.435455 1.095860 3.487359 4.762221 3.912931 2.166632 3.436173 3.734779 6.075265 4.713357 6.812110 3.837898 2.312440 2.348856 3.853774 4.563167 4.443487 4.691372 3.563769 4.347744 0.000000 6.041810 7.809577 4.716045 7.099477 5.295567 5.691076 9.325202 7.175819 10.070683 4.874566 8.996073 4.769772 5.808613 5.716889 3.446725 5.720641 5.496902 4.865364 2.174231 3.913035 5.310981 6.800639 1.095825 3.436016 2.179001 6.156578 8.987703 4.933188 8.407590 6.729793 6.156442 6.038325 6.680859 6.803682 5.363192 5.486079 4.680809 2.492738 5.008735 0.000000 4.263114 6.701258 4.879109 7.030723 6.999769 4.248915 8.394369 4.259938 8.403324 5.370745 8.904972 4.730272 5.145094 5.123642 3.448678 5.501038 5.471882 5.933412 3.913994 2.172461 4.648945 6.331432 3.435339 1.095815 2.181105 4.029878 7.741653 4.637538 8.010440 6.165039 4.636315 4.580853 6.135102 6.385316 5.990476 6.237513 4.721621 5.009591 2.485346 4.346255 0.000000 5.623706 7.986315 5.071113 7.610855 6.988434 4.900154 9.473635 5.943555 9.986591 4.869378 9.400229 5.493026 6.264984 6.193053 3.945904 6.304538 6.150723 6.204046 3.445427 3.443630 5.457045 7.218766 2.181806 2.182915 1.095741 5.317908 9.064460 4.754168 8.749499 7.320036 6.163486 6.055442 7.267970 7.332320 6.373044 6.571615 5.201294 4.344132 4.339407 2.516630 2.516717 0.000000 3.270043 9.584203 4.694903 10.715665 9.050215 2.519299 11.703373 1.016590 10.907265 4.787452 12.777052 6.873419 6.135620 7.648534 6.193280 5.712390 8.714530 8.036987 6.882989 5.209115 4.378856 9.653232 6.736651 5.011984 5.855369 2.068900 10.681226 3.872977 11.652292 6.999138 5.416811 7.035950 8.258607 5.931367 6.515293 9.425495 8.377343 7.765589 4.909971 7.537801 4.546510 6.084659 0.000000 2.512817 8.313434 4.678909 9.737356 8.268157 3.263663 10.500968 1.016431 9.476502 5.575492 11.806063 5.946159 5.016461 6.526280 5.605816 4.870776 7.744178 7.202003 6.597409 4.657171 3.868923 8.566625 6.781864 4.911824 6.028808 2.065315 9.378747 4.359552 10.594898 5.731836 4.140576 5.838164 6.987021 4.964449 5.852288 8.506626 7.593862 7.442288 4.046163 7.730537 4.557132 6.522539 1.775832 0.000000 9.995452 3.270812 11.329884 4.694804 8.829140 11.984548 2.523177 10.984679 1.016658 13.242239 4.791122 7.517037 7.976033 5.955109 8.248727 9.522861 5.729701 8.175237 9.270200 8.155917 10.253452 4.378604 10.103035 9.089275 10.025983 10.935886 2.068410 12.104712 3.879175 7.644262 7.669638 5.620060 5.624134 9.867086 10.016502 6.341083 6.341879 9.578007 7.567073 10.960579 9.249699 10.832541 11.784182 10.351144 0.000000 8.400539 2.506819 9.846115 4.672539 7.710387 10.501248 3.263149 9.453492 1.016588 11.836491 5.573927 6.191512 6.424535 4.701927 7.038715 7.953636 4.891091 6.962309 8.198330 6.931523 8.698446 3.860155 9.118724 7.996435 9.034776 9.394548 2.063586 10.641036 4.358893 6.056455 6.062056 4.275716 4.281382 8.220066 8.527980 5.597297 5.596969 8.542402 6.237486 10.051768 8.178163 9.914275 10.299113 8.789249 1.776285 0.000000 4.667435 10.375109 2.500825 10.571457 6.698193 3.263343 12.482898 5.572722 12.473589 1.016862 12.785617 6.178353 6.044869 7.672890 5.330195 4.865963 8.332189 6.316582 4.829429 5.569753 3.851057 9.789400 4.584458 5.359342 4.872073 4.355589 11.725034 2.060526 11.886299 6.947084 6.346390 7.856732 8.338205 5.449370 4.564598 8.393101 7.912588 5.042640 6.250137 4.626515 5.922571 5.123552 5.755218 6.413353 13.469206 12.092759 0.000000 4.695097 10.955899 3.270142 11.279638 8.052928 2.527113 13.048241 4.793894 12.924245 1.016531 13.448556 7.026107 6.784266 8.393207 6.017140 5.716746 9.104743 7.479182 5.716364 5.829340 4.375187 10.469774 5.213661 5.337820 5.009678 3.880605 12.258747 2.068464 12.530069 7.766861 6.803943 8.350720 9.132045 6.241994 5.722624 9.354297 8.592303 6.204475 6.380202 5.371277 5.578625 5.013286 4.679659 5.763073 13.896972 12.509170 1.776912 0.000000 11.659558 4.695048 12.198924 3.269387 8.874106 13.128763 2.522716 12.827141 4.789880 13.747835 1.016589 8.296713 9.478975 6.938918 8.577847 10.890297 5.701983 8.520864 8.956655 8.781412 11.538938 4.378981 9.501598 9.336327 9.686274 12.472957 3.874772 12.949762 2.068712 9.423139 9.506138 7.046416 7.044948 11.594965 11.000762 5.861320 5.866607 9.054175 8.753812 9.982199 9.705891 10.293588 13.530855 12.516331 4.679454 5.758432 13.757801 14.384610 0.000000 10.953892 4.674206 11.180283 2.507326 7.781830 12.234903 3.264388 12.228338 5.574449 12.603097 1.016791 7.433263 8.789273 6.285875 7.560189 10.076767 4.848192 7.510026 7.707317 7.911472 10.681041 3.862637 8.186339 8.379121 8.513348 11.730466 4.357183 11.928162 2.062181 8.849376 8.944480 6.562276 6.558755 10.882031 10.054890 4.829163 4.836511 7.721181 8.091821 8.542860 8.874901 9.094907 12.911636 12.047555 5.760071 6.413807 12.531375 13.244475 1.776666 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3253835 0.0764268 0.0743296</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= 309 309 309 310 311 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="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= 23436 NPrTT= 120967 LenC2= 18823 LenP2D= 57628.</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= 332 RedAO= T EigKep= 7.68D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 310 311 311 311 311 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">-1298.63948428883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.72718995392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087705665087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.07566216714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.348472213221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.05384935323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021812813909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.12939546799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075546114763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13842921680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009033748812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13916435041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000735133608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13920968421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045333801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13921541103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005726822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13893209777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000283313265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13893983472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007736950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13893724047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002594246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13894033397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003093499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13894041172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13894041761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13894041838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13894041852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.13894041856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1299.13894042</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.293244162506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.354673420575e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.098634008751e+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=      353306 IEndB=      353306 NGot=   939524096 MDV=   939297987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297987 LenY=   939187322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.49606732e-01 -2.06022897e+00 -1.50842621e-01</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">7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.002109333 -0.008179471 0.000006238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004906194 -0.004334801 -0.006066754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007222977 -0.002411769 0.007689734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010189932 -0.003078920 0.004109205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006751256 0.084668126 0.017543447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004105628 0.003925212 -0.001873250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006051459 0.000752677 0.000498407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003582827 0.010282951 0.000604565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001783924 0.006423485 0.007353898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009279770 -0.002630737 -0.005052798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005051569 0.002745427 -0.006991729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003317496 0.001632188 -0.006612239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004465832 -0.003040293 -0.014389771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006987381 -0.002848957 -0.007191916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001425151 0.005667100 -0.001639892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006199523 0.010130362 -0.003270234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004019151 0.001559904 0.005875732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007201102 -0.080762784 -0.014868124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032719 0.005956638 0.002971458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002904893 -0.002717290 -0.005670856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014231531 -0.007292011 0.007766352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016824193 -0.003137421 0.001914494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002193642 0.004226553 0.008045323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000329792 -0.009682357 -0.002020831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003984844 -0.005315127 0.007723160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001799263 0.013380580 0.007790181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003166990 0.003611465 0.015136195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004930791 -0.004126253 -0.015108486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011201070 -0.000147729 -0.012344457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001397002 0.000387053 0.002970634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001491580 0.003347863 0.002933274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001562284 0.002852359 0.002334564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001969557 -0.000440944 0.002335879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001999935 -0.003406349 0.002484748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001314092 -0.007580787 -0.001993654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001182402 -0.004227307 -0.002107917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004198859 0.002363595 -0.004708063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001429303 0.003601925 -0.001363058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000676204 -0.001628843 -0.002814900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001376672 0.002022355 0.004283479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000575317 -0.004288733 -0.000928326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002290245 -0.003045388 0.003953729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005467249 -0.003872894 0.006904326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007308100 0.001834869 -0.006008129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008858866 -0.003061360 0.002701555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008981431 0.000940951 -0.003922591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002444635 0.008912484 -0.000475410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005027280 -0.008571648 0.000221098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007550370 -0.004267144 -0.004775471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006515291 0.002871197 0.006047180</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084668126</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011239664</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15149348673</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15150866570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015178979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15150871940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15150873534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15150875718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15150875912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15150875918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15150875920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1299.15150876</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.293005854194e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.289037498222e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.065940517421e+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=      353306 IEndB=      353306 NGot=   939524096 MDV=   939297987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297987 LenY=   939187322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="332">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="332">-14.021185 -14.020073 -14.019233 -14.018559 -14.003896 -13.993596 -13.992053 -13.989832 -13.987340 -13.986758 -13.986633 -10.008811 -10.007474 -10.007081 -10.006066 -9.974080 -9.971362 -9.952414 -9.935960 -9.917835 -9.905199 -9.904218 -9.903569 -9.902933 -9.902787 -9.900506 -9.900234 -9.896135 -9.894678 -0.942440 -0.940655 -0.873867 -0.872503 -0.845119 -0.843603 -0.830169 -0.798501 -0.797197 -0.783711 -0.779348 -0.777778 -0.750367 -0.701585 -0.681443 -0.671908 -0.653300 -0.608392 -0.601599 -0.599979 -0.588165 -0.561815 -0.546101 -0.544088 -0.530890 -0.527887 -0.523930 -0.500311 -0.496860 -0.475414 -0.467952 -0.464710 -0.447541 -0.444950 -0.431924 -0.424604 -0.423493 -0.415730 -0.414034 -0.402536 -0.399931 -0.394522 -0.388374 -0.375087 -0.371129 -0.367889 -0.366942 -0.334418 -0.332707 -0.330019 -0.326177 -0.320114 -0.318351 -0.314417 -0.308177 -0.302600 -0.300881 -0.299810 -0.297020 -0.286190 -0.282992 -0.273139 -0.272255 -0.269191 -0.224243 -0.218698 -0.218065 -0.215651 -0.208021 -0.207323 -0.206819 -0.206168 -0.204959 -0.202971 -0.053888 -0.051777 -0.039010 -0.033167 -0.032728 -0.028966 -0.002618 0.000248 0.064803 0.065825 0.070164 0.070518 0.073795 0.079959 0.080571 0.090932 0.095909 0.107313 0.108470 0.109001 0.115211 0.116760 0.122197 0.124994 0.131565 0.138425 0.142963 0.145775 0.148898 0.159618 0.164074 0.168048 0.170243 0.173873 0.179327 0.183542 0.187911 0.191622 0.199507 0.200884 0.207750 0.209827 0.214432 0.221709 0.223065 0.229097 0.236863 0.239444 0.240885 0.245956 0.253767 0.256060 0.261458 0.268788 0.275074 0.280633 0.281882 0.287955 0.297518 0.299715 0.306677 0.310119 0.312927 0.321261 0.325674 0.337022 0.340804 0.344309 0.348742 0.349460 0.350341 0.356808 0.363997 0.368358 0.374310 0.377620 0.379179 0.383762 0.386138 0.390062 0.395011 0.401616 0.402423 0.403718 0.410299 0.419867 0.424284 0.424963 0.430152 0.433810 0.439427 0.444144 0.450637 0.455571 0.466853 0.467668 0.473214 0.476854 0.487233 0.489012 0.494206 0.500566 0.507361 0.513403 0.516967 0.522038 0.527152 0.540636 0.546420 0.551294 0.553367 0.557335 0.561352 0.562666 0.574201 0.582881 0.597623 0.603302 0.610479 0.621849 0.624514 0.630264 0.631560 0.634906 0.644446 0.651513 0.674520 0.680498 0.688308 0.700804 0.708832 0.714751 0.724071 0.729992 0.737268 0.740409 0.743788 0.756807 0.768473 0.774754 0.786591 0.807679 0.809175 0.815874 0.836315 0.842973 0.850403 0.861093 0.872242 0.882167 0.890792 0.900592 0.919257 0.925166 0.926099 0.928099 0.929485 0.934675 0.935948 0.946683 0.963582 0.972829 0.984720 0.996580 1.018290 1.033406 1.040172 1.051865 1.061188 1.090307 1.097956 1.104141 1.124003 1.147182 1.158626 1.171059 1.177090 1.193980 1.198500 1.217221 1.252305 1.262966 1.274360 1.284840 1.307695 1.320341 1.349858 1.371348 1.384164 1.388231 1.407979 1.414898 1.454539 1.462152 1.474606 1.486115 1.519449 1.532073 1.553257 1.593636 22.345670 22.421342 22.435527 22.451173 22.460541 22.472739 22.492377 22.549075 22.567584 22.591914 22.635617 22.640024 22.670920 22.692387 22.695003 22.716050 22.742020 22.790013 31.447604 31.452027 31.456771 31.463429 31.510334 31.520476 31.534337 31.537338 31.542527 31.580426 31.596416</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="332">22.045732 22.045753 22.045735 22.045644 22.047485 22.045835 22.045688 22.045161 22.045070 22.045184 22.044987 15.957506 15.957674 15.957603 15.957588 15.956254 15.955975 15.957796 15.946894 15.954425 15.957079 15.955404 15.955809 15.955719 15.954255 15.956665 15.954102 15.955218 15.954802 1.804140 1.805186 1.946988 1.946517 1.955306 1.952904 2.136539 2.066171 2.063587 1.543940 2.134730 2.138702 1.483529 1.459521 1.582141 1.602795 1.615571 1.692692 1.818436 1.832022 1.655756 1.442340 1.515040 1.467363 1.471126 1.490067 1.521224 1.536023 1.519562 1.085391 1.478736 1.446886 1.605752 1.650910 1.287301 1.787315 1.789274 1.092808 1.139884 1.293840 1.318951 1.212086 1.159911 1.413850 1.287209 1.301097 1.335437 1.359198 1.359415 1.378267 1.278265 1.317608 1.321426 1.193524 1.275324 1.812583 1.527690 1.772825 1.635891 1.721127 1.467570 1.448378 1.439851 1.466400 1.177838 1.550580 1.678366 1.544996 1.789759 1.912634 1.865420 1.824636 1.902390 1.891363 1.760644 1.837494 1.480861 1.619597 1.985983 1.790049 1.850143 1.829182 1.423359 1.447323 1.384320 1.359946 1.412619 2.226852 1.959025 1.328672 1.644493 1.246857 1.301690 1.281938 1.357439 1.265050 1.301594 1.302486 1.156509 1.186461 1.417264 1.383682 1.322553 1.437258 1.479610 1.421487 1.580410 1.807140 1.809216 1.661049 1.524841 1.530046 1.412767 1.789046 1.571426 1.796882 1.305020 1.415724 1.327927 1.459125 1.589927 1.467808 1.597832 1.237801 1.298741 1.419979 1.470382 1.423861 1.466041 1.407844 1.601143 1.481947 1.603358 1.737636 1.973767 1.975167 1.697300 1.449666 1.541549 2.048512 2.017397 2.211053 1.784559 1.928059 1.440973 2.036432 1.925785 1.854947 2.063724 2.337780 1.753239 2.149020 1.988762 2.194104 2.069803 1.950002 1.936338 1.901498 1.901264 2.060787 1.817567 2.132294 2.172028 1.955519 2.208364 2.118791 2.016953 2.016782 1.837032 2.212884 1.874018 2.054153 2.505629 2.498105 2.000101 2.456028 2.206572 3.163120 2.054711 2.140242 2.450228 2.108125 2.115587 2.465329 2.590980 3.570578 2.605262 2.593279 2.104343 2.149070 1.999713 2.033015 2.092265 2.133520 2.490773 2.593534 2.212378 2.058816 2.110179 2.110819 2.138163 2.117909 2.223738 2.216190 2.362173 2.138616 2.086289 2.304002 2.433340 2.265529 2.235260 2.207231 2.300680 2.348590 2.490906 2.656892 2.854484 2.928024 3.142245 2.643293 2.831088 2.801245 2.700268 2.602873 2.609071 2.886918 2.977114 3.226166 2.973115 3.068753 3.185993 2.817214 2.782667 2.700074 2.650702 2.708849 2.844058 2.942672 2.848165 2.938974 2.835489 2.939571 2.741453 3.025133 2.776067 2.705434 2.680212 2.747194 2.690590 2.498908 2.506774 2.812771 2.696186 2.749499 2.832193 2.830322 2.992009 3.525612 3.247072 3.048745 3.523351 3.373838 3.861114 3.473202 3.501276 3.087765 3.804480 3.785730 3.594358 3.884698 4.121885 3.485185 3.554613 3.241641 57.406855 57.396311 57.394787 57.398618 57.398050 57.408620 57.407865 57.411748 57.407563 57.410169 57.403470 57.407334 57.400901 57.384286 57.395897 57.382721 57.399729 57.382198 80.071617 80.071438 80.073998 80.073727 80.075917 80.059664 80.073017 80.071287 80.070788 80.069778 80.069896</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.293005854194D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10242.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 07:43:23 2017</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">N N N N N N N N N N N C C C C C C C C C C C C C C C C C C 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">-0.125683 -0.116452 -0.094341 -0.089789 0.008022 -0.119916 -0.126172 -0.579262 -0.574369 -0.579352 -0.577820 0.269984 -0.492791 -0.458505 0.403052 -0.502906 -0.481437 -0.315478 -0.379774 -0.393891 0.130945 0.085089 -0.248478 -0.254178 -0.250036 0.033406 0.020136 0.043312 0.020588 0.222799 0.248999 0.225058 0.231290 0.219795 0.261026 0.260613 0.261114 0.253337 0.246919 0.225894 0.230087 0.228853 0.324900 0.324567 0.330165 0.329834 0.331926 0.324900 0.329958 0.334062</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="98">-13.99360 -13.99205 -13.98983 -13.98734 -13.98676 -13.98663 -10.00881 -10.00747 -10.00708 -10.00607 -9.97408 -9.97136 -9.95241 -9.93596 -9.91784 -9.90520 -9.90422 -9.90357 -9.90293 -9.90279 -9.90051 -9.90023 -9.89613 -9.89468 -0.94244 -0.94065 -0.87387 -0.87250 -0.84512 -0.84360 -0.83017 -0.79850 -0.79720 -0.78371 -0.77935 -0.77778 -0.75037 -0.70158 -0.68144 -0.67191 -0.65330 -0.60839 -0.60160 -0.59998 -0.58816 -0.56181 -0.54610 -0.54409 -0.53089 -0.52789 -0.52393 -0.50031 -0.49686 -0.47541 -0.46795 -0.46471 -0.44754 -0.44495 -0.43192 -0.42460 -0.42349 -0.41573 -0.41403 -0.40254 -0.39993 -0.39452 -0.38837 -0.37509 -0.37113 -0.36789 -0.36694 -0.33442 -0.33271 -0.33002 -0.32618 -0.32011 -0.31835 -0.31442 -0.30818 -0.30260 -0.30088 -0.29981 -0.29702 -0.28619 -0.28299 -0.27314 -0.27225 -0.26919 -0.22424 -0.21870 -0.21806 -0.21565 -0.20802 -0.20732 -0.20682 -0.20617 -0.20496 -0.20297</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.05389 -0.05178 -0.03901 -0.03317 -0.03273 -0.02897 -0.00262 0.00025 0.06480 0.06582 0.07016 0.07052 0.07379 0.07996 0.08057 0.09093 0.09591 0.10731 0.10847 0.10900 0.11521 0.11676 0.12220 0.12499 0.13157 0.13842 0.14296 0.14578 0.14890 0.15962 0.16407 0.16805 0.17024 0.17387 0.17933 0.18354 0.18791 0.19162 0.19951 0.20088 0.20775 0.20983 0.21443 0.22171 0.22307 0.22910 0.23686 0.23944 0.24089 0.24596 0.25377 0.25606 0.26146 0.26879 0.27507 0.28063 0.28188 0.28795 0.29752 0.29971 0.30668 0.31012 0.31293 0.32126 0.32567 0.33702 0.34080 0.34431 0.34874 0.34946 0.35034 0.35681 0.36400 0.36836 0.37431 0.37762 0.37918 0.38376 0.38614 0.39006 0.39501 0.40162 0.40242 0.40372 0.41030 0.41987 0.42428 0.42496 0.43015 0.43381 0.43943 0.44414 0.45064 0.45557 0.46685 0.46767 0.47321 0.47685 0.48723 0.48901 0.49421 0.50057 0.50736 0.51340 0.51697 0.52204 0.52715 0.54064 0.54642 0.55129 0.55337 0.55733 0.56135 0.56267 0.57420 0.58288 0.59762 0.60330 0.61048 0.62185 0.62451 0.63026 0.63156 0.63491 0.64445 0.65151 0.67452 0.68050 0.68831 0.70080 0.70883 0.71475 0.72407 0.72999 0.73727 0.74041 0.74379 0.75681 0.76847 0.77475 0.78659 0.80768 0.80918 0.81587 0.83632 0.84297 0.85040 0.86109 0.87224 0.88217 0.89079 0.90059 0.91926 0.92517 0.92610 0.92810 0.92949 0.93467 0.93595 0.94668 0.96358 0.97283 0.98472 0.99658 1.01829 1.03341 1.04017 1.05187 1.06119 1.09031 1.09796 1.10414 1.12400 1.14718 1.15863 1.17106 1.17709 1.19398 1.19850 1.21722 1.25230 1.26297 1.27436 1.28484 1.30769 1.32034 1.34986 1.37135 1.38416 1.38823 1.40798 1.41490 1.45454 1.46215 1.47461 1.48611 1.51945 1.53207 1.55326 1.59364 22.34567 22.42134 22.43553 22.45117 22.46054 22.47274 22.49238 22.54907 22.56758 22.59191 22.63562 22.64002 22.67092 22.69239 22.69500 22.71605 22.74202 22.79001 31.44760 31.45203 31.45677 31.46343 31.51033 31.52048 31.53434 31.53734 31.54253 31.58043 31.59642</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="332">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="332">1.15969 0.83035 0.87709 0.75453 0.99438 0.92473 1.03200 0.26069 -0.02864 0.32497 1.15970 0.83035 0.88212 0.73903 0.99855 0.91766 1.03188 0.11822 0.25885 0.17612 1.15973 0.83030 0.88458 0.74504 0.90959 1.07969 0.95129 0.09048 0.27605 0.16889 1.15971 0.83035 0.88200 0.73894 0.91323 0.94660 1.08733 -0.06411 0.30349 0.28508 1.16042 0.82962 0.94906 0.75954 0.82767 1.05465 0.83365 0.22561 0.16227 0.22031 1.15966 0.83045 0.87970 0.71367 1.01053 1.00647 0.94252 0.27270 0.14721 0.14981 1.15966 0.83046 0.88014 0.71328 1.08941 0.95784 0.91103 0.28524 0.30504 -0.01643 1.15907 0.83133 0.82349 0.72182 1.09068 0.98585 1.07845 0.34307 0.22052 0.33669 1.15907 0.83134 0.82416 0.71966 1.01435 1.15825 0.98258 0.20619 0.47392 0.21473 1.15907 0.83133 0.82398 0.72303 1.07248 1.02186 1.06072 0.34061 0.22104 0.33330 1.15907 0.83134 0.82405 0.72056 0.99410 1.16369 0.99765 0.20394 0.47252 0.21897 1.17435 0.81376 0.72398 0.60322 0.89561 0.81408 0.88590 -0.04744 -0.02120 -0.08059 1.17431 0.81412 0.72212 0.67471 0.85599 0.94202 0.85045 0.09480 0.20349 0.13300 1.17430 0.81409 0.72189 0.68454 0.82928 0.92822 0.89587 0.04336 0.20684 0.13120 1.17439 0.81382 0.74917 0.45993 0.79315 0.90360 0.88358 0.16751 -0.16801 -0.17378 1.17422 0.81408 0.72220 0.68491 0.85499 0.90002 0.93682 0.08219 0.16308 0.16319 1.17420 0.81406 0.72103 0.67193 0.85793 0.93274 0.90736 0.05996 0.19798 0.14380 1.17467 0.81349 0.78515 0.39014 0.77158 0.94793 0.77926 0.25137 0.13815 0.24223 1.17438 0.81397 0.75096 0.58289 0.78024 0.94395 0.89149 0.19519 0.19245 0.04523 1.17436 0.81399 0.75138 0.54463 0.78774 0.91186 0.91997 0.22157 0.08615 0.18031 1.17452 0.81399 0.78620 0.33607 0.83222 0.87590 0.80183 0.06877 0.02149 0.16049 1.17452 0.81402 0.78513 0.35847 0.91653 0.74979 0.84344 -0.04545 0.19655 0.13274 1.17441 0.81411 0.75430 0.53547 0.77740 0.91353 0.91414 0.22114 -0.01464 0.14955 1.17441 0.81411 0.75372 0.53797 0.77797 0.93399 0.89445 0.20924 0.16020 -0.00583 1.17442 0.81415 0.75452 0.54457 0.78127 0.91585 0.90615 0.23063 0.02905 0.09449 1.17444 0.81426 0.78595 0.22157 0.83686 0.85845 0.83163 0.21669 0.05623 0.16654 1.17444 0.81426 0.78559 0.22081 0.88174 0.78610 0.85976 0.23928 0.16576 0.05148 1.17445 0.81426 0.78666 0.22655 0.82641 0.87539 0.82374 0.12794 0.21908 0.08851 1.17445 0.81428 0.78632 0.22213 0.87417 0.78892 0.86418 0.14741 0.19313 0.11376 0.51366 0.26997 0.51003 0.24309 0.51213 0.26419 0.51100 0.26393 0.50801 0.27500 0.50900 0.22996 0.50612 0.23345 0.50623 0.23413 0.51410 0.23518 0.51678 0.24793 0.51620 0.26005 0.51623 0.26028 0.51611 0.25816 0.48853 0.18094 0.48845 0.18161 0.48834 0.17919 0.48789 0.17931 0.48694 0.17627 0.48873 0.18179 0.48844 0.17993 0.48721 0.17674</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">N N N N N N N N N N N C C C C C C C C C C C C C C C C C C 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">-0.129787 -0.112490 -0.095636 -0.082599 -0.022796 -0.112716 -0.115670 -0.590975 -0.584253 -0.587418 -0.585893 0.238330 -0.465014 -0.429589 0.396646 -0.495707 -0.480988 -0.293963 -0.370750 -0.391952 0.128526 0.074260 -0.239401 -0.250238 -0.245091 0.037389 0.020775 0.037004 0.021266 0.216369 0.246881 0.223678 0.225072 0.216986 0.261032 0.260429 0.259638 0.250713 0.235285 0.223750 0.223498 0.225728 0.330533 0.329941 0.332464 0.332797 0.336785 0.329473 0.331630 0.336049</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">-6.83240687e-02 -2.27095475e+00 -2.04391912e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1737 -5.7722 -0.5195</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7981</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.3075 -174.2454 -144.9437</array>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220914</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H21N11)]</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="N"
                        id="a1"
                        x3="3.31934"
                        y3="-0.76724"
                        z3="-1.8213"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.04028"
                        y3="-0.27761"
                        z3="-1.17449"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.17853"
                        y3="0.82784"
                        z3="-0.20877"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.67369"
                        y3="0.30378"
                        z3="1.09323"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.11607"
                        y3="3.71697"
                        z3="0.10318"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.12909"
                        y3="-1.42675"
                        z3="-0.31543"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.33191"
                        y3="-0.67948"
                        z3="-0.41368"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.26368"
                        y3="-2.91173"
                        z3="-1.90623"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.65455"
                        y3="-1.21533"
                        z3="-2.59103"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.91058"
                        y3="0.16261"
                        z3="1.21985"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-6.8746"
                        y3="-0.09522"
                        z3="1.78964"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.05549"
                        y3="1.11564"
                        z3="-0.50254"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.89719"
                        y3="1.01086"
                        z3="-1.8296"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.40125"
                        y3="0.60896"
                        z3="-0.81929"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.67506"
                        y3="0.29569"
                        z3="0.65483"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.36443"
                        y3="1.49922"
                        z3="-1.73773"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.37302"
                        y3="0.72096"
                        z3="0.36669"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.02968"
                        y3="2.55258"
                        z3="-0.14381"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.03699"
                        y3="0.88321"
                        z3="1.89087"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.86389"
                        y3="-1.10086"
                        z3="0.48627"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.33432"
                        y3="0.46015"
                        z3="-1.21408"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.77023"
                        y3="0.21929"
                        z3="0.06928"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.57475"
                        y3="0.09679"
                        z3="2.93518"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.40127"
                        y3="-1.88755"
                        z3="1.52668"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.75911"
                        y3="-1.29197"
                        z3="2.75902"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.23901"
                        y3="-1.66692"
                        z3="-1.32946"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.33989"
                        y3="-0.71096"
                        z3="-1.35596"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.0515"
                        y3="-0.16153"
                        z3="0.20388"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.93591"
                        y3="-0.16005"
                        z3="0.79362"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.3657"
                        y3="1.60106"
                        z3="-2.59948"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.89662"
                        y3="-0.0416"
                        z3="-2.1676"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.33343"
                        y3="-0.44407"
                        z3="-1.14636"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.79807"
                        y3="1.17542"
                        z3="-1.68135"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.69576"
                        y3="1.76535"
                        z3="-2.76078"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.4551"
                        y3="2.40792"
                        z3="-1.11893"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.45991"
                        y3="1.77171"
                        z3="0.70682"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.99324"
                        y3="0.15991"
                        z3="1.24207"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.9046"
                        y3="1.96039"
                        z3="2.04116"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.60663"
                        y3="-1.57963"
                        z3="-0.46531"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.84887"
                        y3="0.57218"
                        z3="3.88371"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.54571"
                        y3="-2.96296"
                        z3="1.37356"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.1774"
                        y3="-1.90272"
                        z3="3.5669"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.94175"
                        y3="-3.59633"
                        z3="-1.58219"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.63031"
                        y3="-3.10961"
                        z3="-2.67617"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.60086"
                        y3="-1.54102"
                        z3="-2.76992"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.93487"
                        y3="-1.2418"
                        z3="-3.30854"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.85474"
                        y3="1.09219"
                        z3="1.62822"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.56485"
                        y3="-0.53538"
                        z3="1.56349"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.81926"
                        y3="-0.42388"
                        z3="1.60785"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.60567"
                        y3="0.29011"
                        z3="2.69134"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C18H21N11"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2662999999997</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/C18H21N11/c19-10-18(11-4-2-1-3-5-11,8-6-12-24-14(20)28-15(21)25-12)9-7-13-26-16(22)29-17(23)27-13/h1-5H,6-9,20-23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,19,20,16,17,13,14,18,15,21,22,26,28,27,29,12,5,8,10,9,11,1,3,2,4,6,7/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.2,25.2,26.2,27.2,28.2,29.2/rA:50N2N2N2N2N1N2N2NNNNCCCC3CCC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s13;s14;s5s12;s15;s15;s1s3s16;s2s4s17;s19;s20;s23s24;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s13;s13;s14;s14;s16;s16;s17;s17;s19;s20;s23;s24;s25;s8;s8;s9;s9;s10;s10;s11;s11;/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-22659.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=000220914-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220914</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">14 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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">2 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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">0.000174 0.000046 0.090780 0.024480</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.109826e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2630.9396473370</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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="N"
                                 id="a1"
                                 x3="3.31934"
                                 y3="-0.767235"
                                 z3="-1.821302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.040276"
                                 y3="-0.277607"
                                 z3="-1.174488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.178528"
                                 y3="0.827844"
                                 z3="-0.208773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.673692"
                                 y3="0.303781"
                                 z3="1.093231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.116068"
                                 y3="3.71697"
                                 z3="0.103182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.129091"
                                 y3="-1.426748"
                                 z3="-0.31543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.331914"
                                 y3="-0.679476"
                                 z3="-0.413683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.263682"
                                 y3="-2.911733"
                                 z3="-1.90623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.654545"
                                 y3="-1.215326"
                                 z3="-2.591033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.910582"
                                 y3="0.162607"
                                 z3="1.219854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.874596"
                                 y3="-0.095216"
                                 z3="1.789642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.055488"
                                 y3="1.115641"
                                 z3="-0.502541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.897192"
                                 y3="1.010855"
                                 z3="-1.829599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.401248"
                                 y3="0.608956"
                                 z3="-0.819294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.675062"
                                 y3="0.295691"
                                 z3="0.65483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.364427"
                                 y3="1.499216"
                                 z3="-1.737728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.373022"
                                 y3="0.720963"
                                 z3="0.366685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.029678"
                                 y3="2.55258"
                                 z3="-0.143805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.03699"
                                 y3="0.883205"
                                 z3="1.890871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.863886"
                                 y3="-1.100856"
                                 z3="0.486268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.334323"
                                 y3="0.460151"
                                 z3="-1.214075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.770231"
                                 y3="0.219289"
                                 z3="0.069275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.574754"
                                 y3="0.096792"
                                 z3="2.935184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.401269"
                                 y3="-1.887546"
                                 z3="1.526676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.759112"
                                 y3="-1.291969"
                                 z3="2.759019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.239009"
                                 y3="-1.66692"
                                 z3="-1.329458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.339887"
                                 y3="-0.710962"
                                 z3="-1.355963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.051501"
                                 y3="-0.161528"
                                 z3="0.203877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.935909"
                                 y3="-0.160054"
                                 z3="0.793617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.365704"
                                 y3="1.601056"
                                 z3="-2.599483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.896623"
                                 y3="-0.041604"
                                 z3="-2.167596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.333432"
                                 y3="-0.444073"
                                 z3="-1.146359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.798067"
                                 y3="1.175422"
                                 z3="-1.68135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.695763"
                                 y3="1.765345"
                                 z3="-2.760781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.455099"
                                 y3="2.407917"
                                 z3="-1.118931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.459909"
                                 y3="1.77171"
                                 z3="0.706815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.993239"
                                 y3="0.15991"
                                 z3="1.242074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.904596"
                                 y3="1.960387"
                                 z3="2.041159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.606625"
                                 y3="-1.579626"
                                 z3="-0.465313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.848867"
                                 y3="0.572183"
                                 z3="3.883707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.545706"
                                 y3="-2.962955"
                                 z3="1.373564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.177399"
                                 y3="-1.902717"
                                 z3="3.5669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.94175"
                                 y3="-3.596332"
                                 z3="-1.582187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.630309"
                                 y3="-3.109614"
                                 z3="-2.676174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.600864"
                                 y3="-1.541019"
                                 z3="-2.769916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.934869"
                                 y3="-1.241797"
                                 z3="-3.308541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.854741"
                                 y3="1.09219"
                                 z3="1.628223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.564853"
                                 y3="-0.535375"
                                 z3="1.56349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.819256"
                                 y3="-0.423879"
                                 z3="1.607846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.605668"
                                 y3="0.290108"
                                 z3="2.691344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a50" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H21N11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2662999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21N11/c19-10-18(11-4-2-1-3-5-11,8-6-12-24-14(20)28-15(21)25-12)9-7-13-26-16(22)29-17(23)27-13/h1-5H,6-9,20-23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,19,20,16,17,13,14,18,15,21,22,26,28,27,29,12,5,8,10,9,11,1,3,2,4,6,7/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.2,25.2,26.2,27.2,28.2,29.2/rA:50N2N2N2N2N1N2N2NNNNCCCC3CCC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s13;s14;s5s12;s15;s15;s1s3s16;s2s4s17;s19;s20;s23s24;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s13;s13;s14;s14;s16;s16;s17;s17;s19;s20;s23;s24;s25;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 7.404191 0.000000 2.425434 8.348854 0.000000 8.574972 2.425238 8.962793 0.000000 5.967727 5.743561 5.185356 5.779446 0.000000 2.444955 9.280937 2.449108 10.053537 7.358313 0.000000 9.753758 2.447841 10.619953 2.446893 7.631031 11.485761 0.000000 2.344753 8.742413 4.107682 9.960570 8.195099 2.341956 10.930568 0.000000 9.017976 2.343455 10.321775 4.104091 7.890568 11.023152 2.342396 10.085533 0.000000 4.102167 10.244327 2.341693 10.585973 7.085264 2.343902 12.379671 4.683615 12.254539 0.000000 10.835444 4.105204 11.270193 2.342683 7.940693 12.259397 2.343183 12.068698 4.683320 12.800465 0.000000 3.992128 4.378120 4.143499 5.056753 2.676424 5.678045 6.635454 5.991576 6.511504 6.177139 7.399077 0.000000 3.004742 5.144696 3.664388 6.330690 3.476406 5.113080 7.557910 5.169702 6.961388 5.928977 8.644246 1.574969 0.000000 5.018154 2.806533 5.617344 3.802601 3.487463 6.858812 5.112342 6.757819 4.955562 7.603960 6.104092 1.574529 2.542649 0.000000 3.775347 5.090136 3.647365 5.366696 3.554624 4.873046 7.154746 5.452045 7.272051 5.267602 7.644471 1.547804 2.594839 2.565588 0.000000 2.460822 6.670424 2.465645 7.679747 3.802662 4.269375 9.062347 4.805417 8.508865 4.807185 10.017190 2.646510 1.549101 3.976983 3.166506 0.000000 6.277341 2.480341 6.577643 2.448467 3.760230 7.833240 4.271186 7.899903 4.823454 8.346122 4.791151 2.609403 3.949937 1.537347 3.091068 5.241913 0.000000 5.005106 5.015692 4.548399 5.306055 1.193428 6.517469 7.087820 7.169226 7.198970 6.546619 7.589594 1.483489 2.465341 2.472886 2.495601 3.062990 3.017728 0.000000 4.659753 6.043388 3.778999 5.795158 3.543388 5.191237 7.877416 6.263471 8.322736 4.972064 7.972499 2.597267 3.725283 3.655846 1.415614 3.912581 3.738669 2.839806 0.000000 3.386065 5.242772 3.897412 5.745100 4.931380 4.352114 7.264090 4.534527 7.209218 5.253915 7.911650 2.558146 3.134274 3.123905 1.419300 3.736062 3.716302 3.813534 2.437083 0.000000 1.369462 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1.411977 1.414720 0.000000 1.377365 8.396473 2.735588 9.444010 7.071451 1.370468 10.656364 1.372164 9.983883 3.555322 11.649517 5.091982 4.311422 6.103473 4.526694 3.702048 7.231725 6.118140 5.208319 3.874112 2.314347 8.346386 5.328800 4.032238 4.796470 0.000000 8.671904 1.381926 9.710005 2.733509 7.001712 10.544883 1.368576 9.867863 1.370690 11.574585 3.553773 5.759764 6.487691 4.188445 6.421546 8.024156 3.717555 6.349673 7.331293 6.483258 8.754059 2.315273 8.177938 7.425439 8.225961 9.626516 0.000000 2.732876 9.196400 1.382468 9.776852 6.461939 1.369847 11.411914 3.554833 11.114919 1.369413 12.031244 5.204837 4.771561 6.578639 4.423305 3.707866 7.478559 5.771104 4.478137 4.300954 2.312093 8.830974 4.428830 4.248897 4.318156 2.297273 10.522163 0.000000 9.636706 2.735083 10.211883 1.377717 7.026988 11.192351 1.372659 10.903787 3.556490 11.858547 1.370184 6.261331 7.412392 4.874014 6.628115 8.834957 3.694946 6.566636 7.135382 6.871447 9.505403 2.314894 7.814239 7.573360 8.022305 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3.513976 4.175449 2.175213 2.718052 4.569869 4.118981 5.203017 2.805051 5.818226 5.468908 6.201485 6.681992 4.026017 7.228976 5.003068 2.388731 2.996488 1.767729 0.000000 2.772261 7.215553 3.096812 8.443841 4.462905 4.700030 9.642871 5.006365 8.867968 5.361836 10.759173 3.534518 2.161299 4.678900 4.231963 1.107811 6.046847 3.859577 5.016729 4.702575 2.122166 7.225551 6.040261 5.779413 6.379081 4.026256 8.525097 4.248710 9.531352 2.341406 2.617984 4.870554 4.659151 0.000000 3.364792 7.028871 2.509029 7.755044 3.133382 4.743469 9.340287 5.673578 9.003405 4.738322 10.088046 2.794288 2.209956 4.265848 3.282721 1.103118 5.325751 2.673184 3.659875 4.173741 2.139131 6.704973 4.748911 5.153717 5.404817 4.453196 8.399131 3.884993 8.981165 2.684889 3.086859 4.742106 4.463718 1.779463 0.000000 6.799804 3.199463 6.767424 2.684207 3.105157 8.298677 4.717653 8.600542 5.477580 8.539177 4.913999 2.867087 4.275795 2.191294 3.465455 5.415188 1.107839 2.690601 3.797332 4.398624 6.243647 2.129181 4.904027 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6.044869 7.672889 5.330195 4.865962 8.332189 6.316582 4.829429 5.569753 3.851057 9.789400 4.584458 5.359342 4.872073 4.355589 11.725034 2.060525 11.886299 6.947084 6.346390 7.856732 8.338206 5.449370 4.564598 8.393101 7.912588 5.042640 6.250137 4.626515 5.922570 5.123552 5.755217 6.413352 13.469206 12.092759 0.000000 4.695096 10.955899 3.270142 11.279637 8.052928 2.527113 13.048240 4.793894 12.924244 1.016531 13.448557 7.026106 6.784266 8.393207 6.017140 5.716746 9.104743 7.479182 5.716364 5.829340 4.375187 10.469774 5.213662 5.337820 5.009678 3.880605 12.258747 2.068464 12.530069 7.766861 6.803943 8.350720 9.132045 6.241994 5.722624 9.354296 8.592303 6.204475 6.380202 5.371277 5.578625 5.013285 4.679659 5.763073 13.896972 12.509170 1.776912 0.000000 11.659557 4.695047 12.198924 3.269387 8.874106 13.128763 2.522716 12.827141 4.789880 13.747835 1.016588 8.296713 9.478974 6.938918 8.577847 10.890297 5.701983 8.520864 8.956655 8.781412 11.538937 4.378980 9.501597 9.336326 9.686274 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H21N11</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.3802"
                                 y3="1.84358"
                                 z3="0.126407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.993387"
                                 y3="1.171461"
                                 z3="0.103567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.182143"
                                 y3="-0.28838"
                                 z3="0.959692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.6523"
                                 y3="-1.127907"
                                 z3="-0.297079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.205044"
                                 y3="-1.669584"
                                 z3="3.354016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.205823"
                                 y3="0.702486"
                                 z3="-1.03239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.273064"
                                 y3="0.673608"
                                 z3="-0.636124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.394018"
                                 y3="2.770304"
                                 z3="-1.773915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.571978"
                                 y3="2.871233"
                                 z3="-0.22901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.930532"
                                 y3="-1.355246"
                                 z3="-0.175411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.841188"
                                 y3="-1.569433"
                                 z3="-1.005591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.052843"
                                 y3="-0.069929"
                                 z3="1.223795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.901563"
                                 y3="1.173299"
                                 z3="1.687033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.385675"
                                 y3="0.447248"
                                 z3="0.846521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.695205"
                                 y3="-0.808538"
                                 z3="0.024827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.351857"
                                 y3="0.869128"
                                 z3="2.13852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.364198"
                                 y3="-0.667718"
                                 z3="0.443062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.08009"
                                 y3="-0.975803"
                                 z3="2.39104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.03406"
                                 y3="-2.182112"
                                 z3="0.074148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.929847"
                                 y3="-0.094616"
                                 z3="-1.179196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.353416"
                                 y3="0.793148"
                                 z3="1.004644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.743443"
                                 y3="-0.171208"
                                 z3="0.064269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.593911"
                                 y3="-2.829472"
                                 z3="-1.050893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.489338"
                                 y3="-0.738285"
                                 z3="-2.302926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.823859"
                                 y3="-2.111659"
                                 z3="-2.244855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.327125"
                                 y3="1.74135"
                                 z3="-0.868589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.277661"
                                 y3="1.5328"
                                 z3="-0.256699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.085554"
                                 y3="-0.281262"
                                 z3="-0.086738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.897848"
                                 y3="-0.646773"
                                 z3="-0.636523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.353524"
                                 y3="1.648482"
                                 z3="2.522133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.936244"
                                 y3="1.90665"
                                 z3="0.860652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.28266"
                                 y3="1.169737"
                                 z3="0.01716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.798062"
                                 y3="1.014199"
                                 z3="1.700916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.677493"
                                 y3="1.692834"
                                 z3="2.803889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.411046"
                                 y3="-0.064696"
                                 z3="2.722761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.486239"
                                 y3="-1.40094"
                                 z3="1.264523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.969054"
                                 y3="-1.248781"
                                 z3="-0.412244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.866258"
                                 y3="-2.751536"
                                 z3="0.995036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.691197"
                                 y3="0.97317"
                                 z3="-1.240764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.849523"
                                 y3="-3.893366"
                                 z3="-0.990702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.669128"
                                 y3="-0.167183"
                                 z3="-3.22071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.259309"
                                 y3="-2.611534"
                                 z3="-3.117298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.09299"
                                 y3="2.738813"
                                 z3="-2.511412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.76977"
                                 y3="3.564684"
                                 z3="-1.662527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.506657"
                                 y3="3.181203"
                                 z3="-0.481771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.849631"
                                 y3="3.527046"
                                 z3="0.056606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.843251"
                                 y3="-2.10259"
                                 z3="0.508597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.606095"
                                 y3="-1.398895"
                                 z3="-0.933728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.774103"
                                 y3="-1.255626"
                                 z3="-1.259847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.587687"
                                 y3="-2.55411"
                                 z3="-1.009051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a50" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H21N11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2662999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21N11/c19-10-18(11-4-2-1-3-5-11,8-6-12-24-14(20)28-15(21)25-12)9-7-13-26-16(22)29-17(23)27-13/h1-5H,6-9,20-23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,19,20,16,17,13,14,18,15,21,22,26,28,27,29,12,5,8,10,9,11,1,3,2,4,6,7/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.2,25.2,26.2,27.2,28.2,29.2/rA:50N2N2N2N2N1N2N2NNNNCCCC3CCC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s13;s14;s5s12;s15;s15;s1s3s16;s2s4s17;s19;s20;s23s24;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s13;s13;s14;s14;s16;s16;s17;s17;s19;s20;s23;s24;s25;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3253835 0.0764268 0.0743296</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= 23436 NPrTT= 120967 LenC2= 18823 LenP2D= 57628.</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= 332 RedAO= T EigKep= 7.68D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 304 305 306 309 310 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">-1298.66507844195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.74873490758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083656465623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.06242682483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.313691917253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.99409864519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.068328179636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.14171592453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147617279331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15053463981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008818715287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15139561572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000860975906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15148039452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084778800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15149062071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010226195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15139027133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000100349387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15139698391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006712587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15139276747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004216449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15139785234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005084880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15139803832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15139804496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15139804528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15139804544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.15139804549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1299.15139805</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.293006367337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.289038646330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.065941233611e+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=      353854 IEndB=      353854 NGot=   939524096 MDV=   939297439</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297439 LenY=   939186774</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= 939523260 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= 680000000 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= 2.36D-14 1.00D-09 XBig12= 5.96D+02 9.27D+00.</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= 2.36D-14 1.00D-09 XBig12= 2.19D+02 1.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 7.10D-01 7.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 5.23D-04 1.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 8.39D-08 3.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 8.60D-12 2.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 3.00D-15 2.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 736 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 260.27 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">281.691 -21.180 276.712 -17.481 -9.724 222.404</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">420.641 -62.679 613.968 -41.907 -52.220 440.679</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">PT10471.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 08:27:19 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-14.02118 -14.02006 -14.01923 -14.01855 -14.00389 -13.99359 -13.99204 -13.98984 -13.98733 -13.98676 -13.98663 -10.00881 -10.00747 -10.00707 -10.00606 -9.97408 -9.97135 -9.95240 -9.93596 -9.91783 -9.90519 -9.90421 -9.90356 -9.90293 -9.90279 -9.90050 -9.90023 -9.89613 -9.89468 -0.94244 -0.94064 -0.87387 -0.87250 -0.84512 -0.84360 -0.83017 -0.79850 -0.79719 -0.78371 -0.77935 -0.77778 -0.75036 -0.70158 -0.68144 -0.67190 -0.65330 -0.60839 -0.60160 -0.59997 -0.58816 -0.56181 -0.54610 -0.54408 -0.53089 -0.52788 -0.52393 -0.50031 -0.49686 -0.47541 -0.46795 -0.46470 -0.44754 -0.44495 -0.43192 -0.42460 -0.42349 -0.41572 -0.41403 -0.40253 -0.39993 -0.39452 -0.38837 -0.37508 -0.37113 -0.36789 -0.36694 -0.33442 -0.33270 -0.33002 -0.32617 -0.32011 -0.31835 -0.31442 -0.30817 -0.30260 -0.30088 -0.29980 -0.29701 -0.28619 -0.28299 -0.27314 -0.27225 -0.26919 -0.22424 -0.21869 -0.21806 -0.21564 -0.20802 -0.20732 -0.20681 -0.20617 -0.20496 -0.20297</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.05389 -0.05178 -0.03900 -0.03316 -0.03273 -0.02896 -0.00262 0.00025 0.06481 0.06583 0.07017 0.07052 0.07381 0.07997 0.08058 0.09094 0.09591 0.10731 0.10847 0.10900 0.11521 0.11676 0.12220 0.12500 0.13156 0.13843 0.14297 0.14578 0.14890 0.15962 0.16408 0.16806 0.17025 0.17388 0.17935 0.18355 0.18794 0.19164 0.19952 0.20088 0.20773 0.20987 0.21444 0.22173 0.22308 0.22909 0.23689 0.23947 0.24092 0.24607 0.25383 0.25607 0.26148 0.26882 0.27510 0.28063 0.28190 0.28797 0.29752 0.29973 0.30669 0.31015 0.31297 0.32129 0.32570 0.33707 0.34085 0.34433 0.34875 0.34947 0.35034 0.35681 0.36398 0.36836 0.37431 0.37765 0.37919 0.38377 0.38618 0.39008 0.39502 0.40162 0.40246 0.40374 0.41031 0.41989 0.42429 0.42499 0.43017 0.43378 0.43945 0.44417 0.45066 0.45559 0.46686 0.46769 0.47322 0.47686 0.48724 0.48901 0.49422 0.50058 0.50737 0.51342 0.51697 0.52203 0.52714 0.54065 0.54644 0.55130 0.55337 0.55733 0.56135 0.56263 0.57421 0.58288 0.59767 0.60329 0.61049 0.62184 0.62452 0.63028 0.63160 0.63492 0.64450 0.65153 0.67453 0.68048 0.68829 0.70080 0.70884 0.71479 0.72410 0.73002 0.73728 0.74040 0.74380 0.75683 0.76851 0.77478 0.78661 0.80770 0.80919 0.81588 0.83634 0.84298 0.85042 0.86108 0.87225 0.88220 0.89081 0.90060 0.91927 0.92517 0.92611 0.92811 0.92949 0.93468 0.93595 0.94669 0.96359 0.97284 0.98472 0.99657 1.01830 1.03341 1.04021 1.05188 1.06122 1.09033 1.09798 1.10415 1.12402 1.14719 1.15865 1.17104 1.17711 1.19399 1.19851 1.21723 1.25231 1.26298 1.27436 1.28488 1.30773 1.32037 1.34988 1.37138 1.38428 1.38827 1.40801 1.41490 1.45453 1.46216 1.47460 1.48612 1.51943 1.53209 1.55326 1.59364 22.34567 22.42135 22.43553 22.45118 22.46055 22.47274 22.49239 22.54908 22.56759 22.59192 22.63562 22.64003 22.67092 22.69239 22.69500 22.71605 22.74203 22.79002 31.44761 31.45204 31.45678 31.46344 31.51033 31.52047 31.53434 31.53734 31.54254 31.58042 31.59642</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">N N N N N N N N N N N C C C C C C C C C C C C C C C C C C 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">-0.129723 -0.112557 -0.095675 -0.082675 -0.022871 -0.112814 -0.115853 -0.591055 -0.584271 -0.587536 -0.585890 0.238392 -0.465111 -0.429431 0.396739 -0.495731 -0.481042 -0.293917 -0.370554 -0.392327 0.128652 0.074447 -0.239407 -0.250152 -0.245119 0.037441 0.020897 0.037153 0.021351 0.216369 0.246889 0.223646 0.225036 0.216996 0.261059 0.260419 0.259615 0.250641 0.235376 0.223753 0.223461 0.225743 0.330519 0.329948 0.332452 0.332782 0.336787 0.329479 0.331623 0.336045</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">N N N N N N N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.129723 -0.112557 -0.095675 -0.082675 -0.022871 -0.112814 -0.115853 0.069412 0.080963 0.078731 0.081779 0.238392 -0.001853 0.019251 0.396739 -0.017676 0.038992 -0.293917 -0.119913 -0.156951 0.128652 0.074447 -0.015653 -0.026691 -0.019376 0.037441 0.020897 0.037153 0.021351</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">5.90106658e-03 1.10303079e+00 -1.99667666e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81690784e+02 -2.11801376e+01 2.76711824e+02 -1.74806234e+01 -9.72425745e+00 2.22404183e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.4977 -8.8778 -5.0175 -3.2603 -0.0008 -0.0005 -0.0003 8.8631 19.5582</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">-9.6899 7.5314 19.5357 22.7352 34.0363 45.7009 53.3830 62.1604 92.6277 106.2051 114.4653 152.8755 167.5942 170.2987 178.2710 185.3714 185.7802 190.0472 193.0839 235.3655 251.9638 277.1678 305.7075 317.9062 329.4056 356.8021 394.6356 402.6145 416.6420 433.8928 471.7894 480.4228 483.1184 490.7872 493.4618 510.1599 512.0414 537.9232 547.8233 549.0415 549.4890 553.6930 554.7311 555.5154 570.6886 590.5551 598.2707 617.1233 619.9611 624.7463 663.6159 683.2917 701.6396 717.4229 720.0446 720.7477 755.1935 773.1339 804.4285 807.0824 844.9586 851.9974 886.2054 900.4267 904.9633 917.4938 922.0545 923.1786 957.3984 969.1539 976.1692 977.5485 990.9427 994.6467 1011.7677 1023.6533 1048.3765 1052.5619 1075.0604 1081.5600 1096.8045 1105.1644 1107.9600 1129.1377 1130.4027 1159.2506 1173.3028 1174.2915 1199.2658 1208.8920 1231.6429 1257.8319 1259.7027 1275.5814 1300.5235 1319.6811 1322.4763 1327.5068 1346.0993 1378.2410 1384.5884 1386.1464 1415.6700 1419.6783 1436.0999 1444.3501 1451.2278 1454.7626 1468.4701 1482.8194 1483.6450 1486.1706 1508.5228 1509.5772 1524.4811 1526.2055 1591.2378 1596.2446 1597.0311 1612.3819 1625.4138 1626.6555 2179.5970 2988.0453 2992.2780 3005.0427 3012.9538 3033.8110 3060.9343 3075.4004 3077.5099 3121.3345 3128.0603 3139.6265 3148.4447 3163.6380 3553.5314 3553.6303 3555.3389 3555.8232 3714.4811 3714.7926 3715.1670 3715.8855</array>
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                        z3="1.607846"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.605668"
                        y3="0.290108"
                        z3="2.691344"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2662999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21N11/c19-10-18(11-4-2-1-3-5-11,8-6-12-24-14(20)28-15(21)25-12)9-7-13-26-16(22)29-17(23)27-13/h1-5H,6-9,20-23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,19,20,16,17,13,14,18,15,21,22,26,28,27,29,12,5,8,10,9,11,1,3,2,4,6,7/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.2,25.2,26.2,27.2,28.2,29.2/rA:50N2N2N2N2N1N2N2NNNNCCCC3CCC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s13;s14;s5s12;s15;s15;s1s3s16;s2s4s17;s19;s20;s23s24;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s13;s13;s14;s14;s16;s16;s17;s17;s19;s20;s23;s24;s25;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
