<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213562</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.69533"
                        y3="0.70287"
                        z3="-0.48371"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.47411"
                        y3="-0.25894"
                        z3="-0.20309"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.69702"
                        y3="-1.08683"
                        z3="-0.06259"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.10963"
                        y3="2.17234"
                        z3="-0.15771"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.39068"
                        y3="1.26948"
                        z3="-0.01238"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.97468"
                        y3="3.58977"
                        z3="0.17045"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.36481"
                        y3="-0.62545"
                        z3="-0.38057"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.67275"
                        y3="-0.57907"
                        z3="-1.19789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.62724"
                        y3="-1.01311"
                        z3="1.09038"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.77339"
                        y3="0.25243"
                        z3="-0.52742"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.72272"
                        y3="-0.16149"
                        z3="1.74004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.01851"
                        y3="-0.19713"
                        z3="0.91904"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.33995"
                        y3="0.85782"
                        z3="-0.25722"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.84023"
                        y3="-0.00839"
                        z3="-0.09308"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1678"
                        y3="-0.89727"
                        z3="0.07352"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.18373"
                        y3="-2.48083"
                        z3="-0.16144"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.47807"
                        y3="2.30746"
                        z3="-0.02135"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.58712"
                        y3="-0.8668"
                        z3="1.54195"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.10085"
                        y3="-2.93673"
                        z3="-1.61713"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.67504"
                        y3="-1.3905"
                        z3="-0.83562"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.46867"
                        y3="-0.18716"
                        z3="-2.21362"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.02779"
                        y3="-1.61875"
                        z3="-1.33998"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.90974"
                        y3="-2.08249"
                        z3="1.12923"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.68477"
                        y3="-0.92984"
                        z3="1.66777"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.50407"
                        y3="1.32593"
                        z3="-0.54659"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.7096"
                        y3="0.16833"
                        z3="-1.11167"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.91674"
                        y3="-0.52298"
                        z3="2.76761"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.37276"
                        y3="0.88323"
                        z3="1.84989"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.43814"
                        y3="-1.22142"
                        z3="0.92676"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.78195"
                        y3="0.4495"
                        z3="1.39037"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.28505"
                        y3="1.52874"
                        z3="-0.36536"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.67973"
                        y3="-1.72265"
                        z3="-0.46792"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.46735"
                        y3="0.05633"
                        z3="-0.42661"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.85684"
                        y3="-3.14529"
                        z3="0.42355"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.17397"
                        y3="-2.53991"
                        z3="0.3134"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.29988"
                        y3="-1.77832"
                        z3="2.07589"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.11497"
                        y3="-0.0205"
                        z3="2.06341"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.67127"
                        y3="-0.74546"
                        z3="1.63837"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.06969"
                        y3="-2.88331"
                        z3="-2.12465"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.40169"
                        y3="-2.30395"
                        z3="-2.18382"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.7398"
                        y3="-3.9682"
                        z3="-1.68621"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.96774"
                        y3="3.73966"
                        z3="0.07668"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.37067"
                        y3="4.37288"
                        z3="-0.03006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <formula concise="C13H24N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1792999999999</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/C13H24N6/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-10-8-6-5-7-9-10/h10,15H,3-9,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,12,10,11,8,9,7,17,13,14,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NN2NN2N2NCCCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s4;s2s3s5;s3;s3;s4s5s6;s15;s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s6;s6;/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-18579.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=000213562.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213562</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">7 13 31 13 14 14 15 16 13 17 14 17 17 42 43 8 9 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 18 32 33 19 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4911 1.3829 1.0217 1.383 1.3932 1.3777 1.4892 1.4888 1.3928 1.3818 1.3937 1.3822 1.3884 1.0087 1.0091 1.543 1.5436 1.1261 1.5337 1.1077 1.1078 1.5321 1.1067 1.1084 1.5344 1.1069 1.1068 1.5344 1.1064 1.1072 1.1069 1.1059 1.5274 1.112 1.1177 1.5277 1.1121 1.1174 1.0947 1.1005 1.0952 1.095 1.1002 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">7 7 13 13 14 14 15 13 14 17 17 42 1 1 1 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 1 1 2 2 2 3 3 3 3 18 18 32 3 3 3 19 19 34 4 4 5 15 15 15 36 36 37 16 16 16 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">13 31 31 14 15 16 16 17 17 42 43 43 8 9 20 9 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 2 4 4 3 5 5 18 32 33 32 33 33 19 34 35 34 35 35 5 6 6 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">121.9081 116.933 117.1404 115.7871 121.1045 121.1352 117.7601 114.7705 115.303 118.4602 118.3714 117.0973 108.4922 111.467 107.5926 111.6042 109.001 108.5768 113.1434 109.8881 108.1434 109.954 109.5662 105.8724 112.707 108.6324 109.4486 109.8577 110.2016 105.7451 111.5859 110.0963 109.5764 109.8361 109.8914 105.6858 111.348 109.7293 109.9097 109.9526 109.9934 105.7568 111.2647 109.7696 109.9209 109.7487 109.9591 106.0438 119.527 115.7099 124.7002 118.0846 123.8286 118.0868 111.195 108.4032 109.4151 110.8869 109.852 106.9796 111.1862 108.4117 109.4417 110.8403 109.8844 106.9678 125.5273 117.2679 117.1629 112.3491 110.6769 111.0152 107.2556 108.002 107.3255 112.2765 110.7112 111.0459 107.1859 107.9654 107.4431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">13 13 13 31 31 31 7 7 31 31 14 14 13 13 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 17 17 13 13 17 17 14 14 42 42 43 43 1 1 1 9 9 9 20 20 20 1 1 1 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 13 17 17 14 14 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">8 9 20 8 9 20 2 4 2 4 1 4 3 5 2 5 2 5 18 32 33 18 32 33 19 34 35 19 34 35 1 2 5 6 2 3 4 6 4 5 4 5 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">158.0175 -78.7048 40.2296 -45.1903 78.0874 -162.9782 -13.4934 169.257 -170.2402 12.5102 -174.381 2.6045 178.7143 -1.2711 179.0964 -0.9173 -0.7622 179.2241 -89.255 148.6029 32.2695 90.6083 -31.5338 -147.8672 -89.4189 148.497 32.1583 90.7178 -31.3662 -147.7049 175.8565 -1.2324 -1.6905 175.8784 -1.2458 178.7688 2.8481 -174.723 167.1885 -15.0352 15.3542 -166.8696 72.9845 -50.3344 -165.46 -50.2106 -173.5295 71.3449 -170.1284 66.5526 -48.5729 -70.5345 167.4816 52.4731 50.9522 -71.0317 173.9598 171.1196 49.1357 -65.8728 52.7692 -69.4622 174.7103 176.0517 53.8204 -62.0071 -67.9826 169.7861 53.9586 -54.3321 -176.2969 67.8084 66.9575 -55.0073 -170.902 -176.9184 61.1168 -54.7779 -55.3285 66.351 -177.3772 67.0522 -171.2682 -54.9964 -177.0878 -55.4082 60.8636 56.179 -65.5127 178.2055 178.0144 56.3227 -59.9591 -65.9131 172.3952 56.1135 -57.9163 61.9497 -178.9742 62.7741 -177.36 -58.2838 -179.1853 -59.3194 59.7568 -58.0214 61.7309 -179.0036 62.6423 -177.6055 -58.3399 -179.34 -59.5877 59.6778</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">249</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13203 NPrTT= 66174 LenC2= 11651 LenP2D= 36660.</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= 238 RedAO= T EigKep= 1.89D-03 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 9 out of a maximum of 249</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="123">0.00136 0.00397 0.00403 0.00474 0.00484 0.00500 0.00523 0.00571 0.00692 0.00893 0.01233 0.01799 0.01818 0.01841 0.01847 0.01877 0.01899 0.01938 0.01961 0.01992 0.03162 0.03643 0.03833 0.04072 0.04121 0.04180 0.04323 0.04737 0.04769 0.04827 0.05319 0.05342 0.05374 0.05447 0.05504 0.05540 0.05554 0.05613 0.05687 0.05701 0.06090 0.06580 0.07921 0.08076 0.08101 0.08130 0.08196 0.08331 0.08698 0.09401 0.09434 0.12032 0.12157 0.12810 0.12909 0.13989 0.14699 0.15388 0.15993 0.16000 0.16000 0.16002 0.16003 0.16011 0.16026 0.16104 0.17265 0.21100 0.21924 0.22006 0.22115 0.24812 0.24980 0.25000 0.25000 0.25018 0.25232 0.25595 0.26796 0.27105 0.27661 0.28103 0.28618 0.29205 0.29345 0.29521 0.29658 0.31446 0.31818 0.32218 0.32383 0.32459 0.32740 0.32833 0.32846 0.32902 0.32930 0.32945 0.32966 0.32985 0.33035 0.33114 0.33288 0.33557 0.33641 0.33723 0.34129 0.34232 0.34252 0.34308 0.35982 0.43908 0.44127 0.44629 0.46159 0.46647 0.47111 0.47583 0.47798 0.48619 0.48739 0.49577 0.56292</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.22117587D-07.</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">0.00120437 0.00000266 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000717 0.00000696 0.00000696</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="239">2.79124 2.59340 1.92884 2.58910 2.60600 2.60378 2.79402 2.79331 2.60757 2.58788 2.60404 2.59235 2.60017 1.91985 1.92000 2.92767 2.93928 2.09003 2.92947 2.09256 2.09393 2.92111 2.09789 2.08831 2.92544 2.09937 2.09199 2.92601 2.09217 2.09611 2.09798 2.09264 2.91805 2.09174 2.08278 2.91839 2.09190 2.08286 2.08954 2.08505 2.09042 2.08928 2.08517 2.09030 2.17393 2.09853 2.01067 2.00199 2.10531 2.10893 2.06893 1.98643 1.99583 2.07871 2.07757 2.12688 1.91064 1.95245 1.86209 1.93083 1.91780 1.88858 1.96642 1.91514 1.88099 1.93415 1.89620 1.86740 1.95695 1.88617 1.89690 1.91018 1.93983 1.87106 1.94169 1.92640 1.91222 1.90468 1.92654 1.85021 1.94255 1.91917 1.90656 1.92315 1.90981 1.86071 1.94173 1.90238 1.92272 1.90448 1.92638 1.86429 2.06688 2.02123 2.19502 2.05104 2.18159 2.05055 1.96872 1.87900 1.88564 1.92759 1.90981 1.89102 1.96813 1.87917 1.88551 1.92697 1.91131 1.89068 2.20540 2.04018 2.03760 1.94575 1.91691 1.92739 1.89450 1.88586 1.89219 1.94388 1.91796 1.92823 1.89301 1.88636 1.89318 2.74212 -1.39442 0.66773 -0.41174 1.73490 -2.48614 -0.01125 3.14090 -3.14112 0.01103 -3.13783 -0.00795 -3.13932 -0.00289 -3.11292 0.03344 0.02289 -3.11394 -1.57295 2.57916 0.54036 1.57430 -0.55678 -2.59558 -1.58228 2.57087 0.53245 1.55365 -0.57639 -2.61481 3.13734 0.00719 0.00462 -3.14152 0.01276 -3.13399 -0.01380 3.13233 -3.13764 -0.00015 -0.00402 3.13347 1.22829 -0.93564 -2.96316 -0.93112 -3.09505 1.16061 -3.01533 1.10392 -0.92361 -1.19614 2.98029 0.95528 0.93901 -1.16775 3.09042 3.04075 0.93400 -1.09102 0.94811 -1.16898 3.08314 3.10150 0.98442 -1.04664 -1.13481 3.03129 1.00023 -0.96701 -3.10313 1.14375 1.12579 -1.01032 -3.04663 -3.09407 1.05300 -0.98331 -0.95627 1.14458 -3.09839 1.17346 -3.00887 -0.96866 -3.08301 -0.98216 1.05805 0.96984 -1.12976 3.10986 3.10366 1.00406 -1.03951 -1.13902 3.04456 1.00100 -1.00755 1.09299 -3.10423 1.09595 -3.08670 -1.00073 -3.10705 -1.00651 1.07946 -1.00243 1.09573 -3.09908 1.10044 -3.08459 -0.99621 -3.10241 -1.00426 1.08412</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">0.000158 0.000026 0.005614 0.001205</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.621788e-06</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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">7 13 31 13 14 14 15 16 13 17 14 17 17 42 43 8 9 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 18 32 33 19 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4771 1.3724 1.0207 1.3701 1.379 1.3779 1.4785 1.4782 1.3799 1.3694 1.378 1.3718 1.376 1.0159 1.016 1.5493 1.5554 1.106 1.5502 1.1073 1.1081 1.5458 1.1102 1.1051 1.5481 1.1109 1.107 1.5484 1.1071 1.1092 1.1102 1.1074 1.5442 1.1069 1.1022 1.5443 1.107 1.1022 1.1057 1.1034 1.1062 1.1056 1.1034 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">7 7 13 13 14 14 15 13 14 17 17 42 1 1 1 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 1 1 2 2 2 3 3 3 3 18 18 32 3 3 3 19 19 34 4 4 5 15 15 15 36 36 37 16 16 16 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">13 31 31 14 15 16 16 17 17 42 43 43 8 9 20 9 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 2 4 4 3 5 5 18 32 33 32 33 33 19 34 35 34 35 35 5 6 6 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">124.5568 120.2369 115.2029 114.7058 120.6252 120.8327 118.5412 113.8141 114.3527 119.1014 119.0358 121.8611 109.4715 111.8673 106.6901 110.6284 109.8817 108.2075 112.6676 109.7296 107.7726 110.8187 108.6443 106.9939 112.1249 108.0698 108.6842 109.4455 111.1442 107.2039 111.2509 110.3744 109.562 109.13 110.3824 106.0092 111.2999 109.9605 109.238 110.1885 109.4238 106.611 111.2527 108.9981 110.1635 109.1187 110.3737 106.8159 118.4233 115.808 125.7656 117.5157 124.9958 117.4879 112.7991 107.6589 108.0394 110.4428 109.4241 108.3474 112.7655 107.6683 108.0317 110.4074 109.5098 108.3282 126.3602 116.8936 116.7458 111.483 109.8307 110.4313 108.547 108.0516 108.4145 111.3761 109.891 110.4793 108.4614 108.0805 108.4709</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">13 13 13 31 31 31 7 7 31 31 14 14 13 13 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 17 17 13 13 17 17 14 14 42 42 43 43 1 1 1 9 9 9 20 20 20 1 1 1 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 13 17 17 14 14 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">8 9 20 8 9 20 2 4 2 4 1 4 3 5 2 5 2 5 18 32 33 18 32 33 19 34 35 19 34 35 1 2 5 6 2 3 4 6 4 5 4 5 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">157.112 -79.8946 38.2581 -23.5912 99.4023 -142.4451 -0.6445 179.9606 180.0269 0.632 -179.7842 -0.4555 -179.8699 -0.1654 -178.3572 1.9157 1.3116 -178.4155 -90.1232 147.7749 30.9605 90.2005 -31.9014 -148.7158 -90.6579 147.2998 30.5069 89.0177 -33.0247 -149.8176 179.7564 0.4122 0.2647 -179.9957 0.731 -179.5645 -0.7908 179.4692 180.2264 -0.0084 -0.2305 179.5347 70.3761 -53.6082 -169.7768 -53.3491 -177.3334 66.4981 -172.7658 63.2499 -52.9187 -68.5337 170.7582 54.7333 53.8011 -66.907 177.0681 174.2222 53.5141 -62.5108 54.3225 -66.9775 176.6512 177.7031 56.4031 -59.9682 -65.0198 173.6802 57.3089 -55.4056 -177.7961 65.5322 64.5033 -57.8872 -174.559 -177.2773 60.3322 -56.3395 -54.7901 65.5796 -177.525 67.2345 -172.3958 -55.5003 -176.6433 -56.2737 60.6218 55.5678 -64.7307 178.1816 177.8267 57.5282 -59.5595 -65.261 174.4405 57.3528 -57.7283 62.6237 -177.8591 62.793 -176.855 -57.3378 -178.0207 -57.6687 61.8485 -57.4351 62.7805 -177.564 63.0504 -176.7341 -57.0786 -177.7552 -57.5397</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.695334"
                                 y3="0.702866"
                                 z3="-0.483705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.474112"
                                 y3="-0.258938"
                                 z3="-0.203087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.697023"
                                 y3="-1.086829"
                                 z3="-0.062591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.109631"
                                 y3="2.172337"
                                 z3="-0.157709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.390679"
                                 y3="1.269478"
                                 z3="-0.012379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.97468"
                                 y3="3.58977"
                                 z3="0.170445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.364812"
                                 y3="-0.625452"
                                 z3="-0.380571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.672753"
                                 y3="-0.579069"
                                 z3="-1.197894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.627239"
                                 y3="-1.013115"
                                 z3="1.090382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.773387"
                                 y3="0.252433"
                                 z3="-0.527418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.722717"
                                 y3="-0.16149"
                                 z3="1.74004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.01851"
                                 y3="-0.197125"
                                 z3="0.919043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.339949"
                                 y3="0.85782"
                                 z3="-0.257221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.840226"
                                 y3="-0.008394"
                                 z3="-0.093082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.167801"
                                 y3="-0.897266"
                                 z3="0.073517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.183731"
                                 y3="-2.480832"
                                 z3="-0.161436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.478066"
                                 y3="2.307455"
                                 z3="-0.021354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.587124"
                                 y3="-0.866798"
                                 z3="1.54195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.100845"
                                 y3="-2.93673"
                                 z3="-1.617129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.675037"
                                 y3="-1.390503"
                                 z3="-0.835623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.46867"
                                 y3="-0.187159"
                                 z3="-2.213624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.027788"
                                 y3="-1.618748"
                                 z3="-1.339981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.909744"
                                 y3="-2.082488"
                                 z3="1.129227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.684766"
                                 y3="-0.929837"
                                 z3="1.667767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.50407"
                                 y3="1.325929"
                                 z3="-0.546594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.7096"
                                 y3="0.168326"
                                 z3="-1.111675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.916739"
                                 y3="-0.52298"
                                 z3="2.767606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.372756"
                                 y3="0.883227"
                                 z3="1.849888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.438137"
                                 y3="-1.221424"
                                 z3="0.92676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.781947"
                                 y3="0.449499"
                                 z3="1.390371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.28505"
                                 y3="1.528744"
                                 z3="-0.36536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.679728"
                                 y3="-1.722647"
                                 z3="-0.467916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.467352"
                                 y3="0.056325"
                                 z3="-0.426612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.856839"
                                 y3="-3.145294"
                                 z3="0.423546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.173973"
                                 y3="-2.539905"
                                 z3="0.313401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.299881"
                                 y3="-1.778321"
                                 z3="2.075891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.114973"
                                 y3="-0.020495"
                                 z3="2.063411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.67127"
                                 y3="-0.745462"
                                 z3="1.638371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.069686"
                                 y3="-2.883305"
                                 z3="-2.124647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.40169"
                                 y3="-2.303946"
                                 z3="-2.183815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.739796"
                                 y3="-3.968198"
                                 z3="-1.686212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.967736"
                                 y3="3.739664"
                                 z3="0.076678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.370665"
                                 y3="4.372876"
                                 z3="-0.030061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C13H24N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1792999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H24N6/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-10-8-6-5-7-9-10/h10,15H,3-9,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,12,10,11,8,9,7,17,13,14,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NN2NN2N2NCCCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s4;s2s3s5;s3;s3;s4s5s6;s15;s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.389625 0.000000 4.761633 2.376231 0.000000 2.350216 2.458862 4.162428 0.000000 4.151951 2.458791 2.376668 2.457530 0.000000 4.714990 4.147744 4.737791 2.365419 2.364368 0.000000 1.491062 2.867982 5.092755 3.741679 5.132350 6.074776 0.000000 2.462440 4.276519 6.490052 4.791518 6.448859 7.151578 1.543009 0.000000 2.508144 3.443867 5.448169 4.381243 5.621905 6.573469 1.543649 2.552979 0.000000 3.111143 5.282323 7.603730 5.259903 7.254205 7.560505 2.567777 1.533730 2.970663 0.000000 3.130884 4.625863 6.731923 4.871867 6.518608 6.999708 2.560500 2.967882 1.532120 2.533102 0.000000 3.717685 5.606415 7.828450 5.750789 7.610161 7.987846 2.985728 2.537393 2.532464 1.534418 1.534401 0.000000 1.382886 1.383031 3.611473 1.392832 2.772317 3.606100 2.513042 3.749280 3.247788 4.482730 4.058468 4.938161 0.000000 3.627487 1.393248 1.377698 2.784730 1.393725 3.610306 4.259783 5.651479 4.729513 6.632990 5.859190 6.935580 2.351687 0.000000 6.103054 3.758632 1.489177 5.093591 2.803626 4.995264 6.554015 7.949341 6.871681 9.034809 8.098082 9.251671 4.848662 2.497089 0.000000 5.028612 2.803809 1.488786 5.094496 3.758972 6.083260 4.917286 6.244145 5.183307 7.483727 6.624280 7.632498 4.186255 2.497122 2.549396 0.000000 3.585937 2.761761 3.606760 1.381834 1.382150 1.388432 4.847545 6.020565 5.395894 6.599991 6.020494 7.025864 2.337146 2.345093 4.184963 4.842032 0.000000 6.785013 4.509048 2.489066 5.672136 3.435693 5.344800 7.216907 8.707187 7.229962 9.651639 8.342071 9.649077 5.521537 3.309930 1.527434 3.359007 4.710206 0.000000 5.379803 3.437491 2.488805 5.674276 4.511254 6.768053 5.178144 6.250501 5.778035 7.655932 7.272305 8.038832 4.712264 3.311464 3.360060 1.527663 5.516868 4.521723 0.000000 2.122841 2.509857 4.450248 4.042083 4.927806 6.255855 1.126128 2.186443 2.181423 3.520512 3.512479 3.960027 2.678052 3.849502 5.933681 4.066133 4.927473 6.718763 4.154378 0.000000 2.632391 4.426391 6.591822 4.753761 6.426449 7.041238 2.184190 1.107678 3.508086 2.176883 3.961901 3.495097 3.835152 5.719531 8.003184 6.435996 5.958133 8.914150 6.239827 2.562039 0.000000 3.400506 4.838255 6.865693 5.734835 7.162478 8.089479 2.161618 1.107778 2.869668 2.171979 3.420994 2.847057 4.572299 6.211408 8.347826 6.380840 6.889722 9.115243 6.274873 2.417004 1.767855 0.000000 3.440136 4.068277 5.817869 5.373673 6.374435 7.546613 2.167809 2.873664 1.106741 3.416064 2.173534 2.836488 4.143850 5.325234 7.253338 5.269533 6.312552 7.606002 5.777387 2.421566 3.883210 2.749921 0.000000 2.700863 2.934443 4.713689 4.021903 4.926371 6.005028 2.179633 3.505302 1.108406 3.969405 2.179180 3.494468 2.951242 4.046630 6.065908 4.551575 4.830807 6.273469 5.398982 2.545441 4.335791 3.874390 1.766126 0.000000 2.877701 5.235656 7.609954 4.706790 6.915644 6.900241 2.900323 2.178141 3.416623 1.106930 2.837538 2.175416 4.200329 6.498937 8.973766 7.704963 6.084835 9.582269 7.933550 3.932680 2.477999 3.086654 4.119170 4.235605 0.000000 4.098098 6.264693 8.564304 6.228127 8.248364 8.508717 3.514570 2.171354 3.968099 1.106763 3.491241 2.176000 5.480752 7.620278 10.005160 8.380076 7.578075 10.683433 8.420208 4.334034 2.522385 2.464599 4.234029 5.013038 1.764274 0.000000 4.124120 5.307948 7.215940 5.659846 7.122131 7.639946 3.511409 3.973395 2.171664 3.491747 1.106441 2.176526 4.883607 6.449107 8.529830 7.044729 6.700267 8.598612 7.827094 4.331407 5.012604 4.252683 2.475962 2.521286 3.840227 4.329096 0.000000 2.879571 4.507509 6.661900 4.221288 6.069136 6.224225 2.875241 3.393712 2.174571 2.830416 1.107237 2.177645 3.693030 5.634297 7.948940 6.799769 5.390774 8.155802 7.521475 3.906926 4.203220 4.106606 3.086940 2.483884 2.686816 3.839633 1.765090 0.000000 4.438567 6.095705 8.196204 6.593286 8.269035 8.869580 3.392584 2.836081 2.823351 2.174576 2.174293 1.106948 5.631748 7.448898 9.649204 7.801484 7.822133 10.050377 8.139404 4.158786 3.848443 2.699086 2.678655 3.836914 3.087436 2.481998 2.488210 3.089906 0.000000 4.502973 6.494557 8.738669 6.330514 8.332580 8.456641 3.996069 3.493675 3.490188 2.175763 2.176236 1.105942 5.700581 7.778677 10.126469 8.628266 7.625795 10.453384 9.091205 5.020694 4.329592 3.848317 3.837799 4.332021 2.480511 2.518834 2.514258 2.490678 1.767802 0.000000 1.021687 3.291673 5.635064 2.488338 4.696196 4.762375 2.155726 2.657387 2.949123 2.801259 3.058837 3.478522 2.060401 4.410763 6.907780 6.007353 3.858209 7.523512 6.383060 3.019150 2.785922 3.727429 3.957907 3.246316 2.235627 3.759690 4.085028 2.550906 4.378922 4.059021 0.000000 6.820907 4.460917 2.121243 6.012729 3.794743 5.995545 7.130008 8.461949 7.504898 9.657425 8.826855 9.914973 5.648040 3.337954 1.111968 2.626552 5.166409 2.186462 3.073325 6.374054 8.473583 8.751693 7.764048 6.759917 9.676887 10.579619 9.263209 8.775266 10.225827 10.845188 7.687015 0.000000 6.196771 4.011897 2.138546 4.851757 2.440471 4.365218 6.866251 8.201214 7.333362 9.243369 8.474612 9.584185 4.876600 2.649004 1.117674 3.423800 3.763994 2.177553 3.997007 6.323729 8.138375 8.706751 7.836881 6.573241 9.061606 10.200598 8.990640 8.205700 10.078838 10.416532 6.911346 1.792080 0.000000 6.029405 3.794879 2.121120 6.013502 4.460667 6.797305 5.853362 7.200705 5.921653 8.406499 7.343487 8.423677 5.167961 3.337746 2.625790 1.112110 5.641934 3.071849 2.186179 5.020229 7.464402 7.269007 5.906016 5.204086 8.666948 9.312403 7.632333 7.554554 8.530013 9.406695 6.993427 2.478216 3.683325 0.000000 4.402711 2.441183 2.138336 4.853864 4.012219 6.183404 4.082858 5.442393 4.169412 6.623837 5.627586 6.648478 3.763257 2.649088 3.423275 1.117395 4.868412 3.994774 2.177960 3.279975 5.785793 5.535388 4.189457 3.549509 6.922748 7.533189 6.000538 5.895029 6.770126 7.647302 5.383257 3.683570 4.258447 1.791833 0.000000 6.974986 4.705186 2.760511 6.176962 4.158726 6.152535 7.195933 8.701653 7.038591 9.655329 8.190789 9.522126 5.824146 3.726525 2.191621 3.158678 5.390236 1.094749 4.451524 6.657850 9.015660 9.002428 7.277869 6.058258 9.696564 10.683619 8.340695 8.124301 9.821386 10.347772 7.762583 2.572613 3.107490 2.584807 3.668471 0.000000 6.385195 4.295316 2.769031 5.077859 2.991007 4.604149 6.951736 8.461489 6.884003 9.262280 7.845625 9.206589 5.099323 3.134499 2.175131 3.838346 4.088872 1.100489 5.109551 6.618575 8.708183 8.968949 7.380458 5.883911 9.105651 10.326619 8.078167 7.545091 9.695159 9.930906 7.018502 3.102239 2.516006 3.746522 4.249640 1.767569 0.000000 7.801776 5.535172 3.443247 6.532326 4.188942 5.883351 8.286685 9.766414 8.320888 10.713417 9.412670 10.727978 6.503732 4.268266 2.175369 4.291124 5.445911 1.095168 5.305457 7.778493 9.934187 10.183562 8.699464 7.358405 10.611422 11.744018 9.656841 9.191941 11.142345 11.518056 8.514105 2.524775 2.521197 3.893073 5.020085 1.771702 1.768699 0.000000 6.185364 4.161334 2.760123 6.179829 4.708326 6.954652 6.137872 7.185322 6.803600 8.596382 8.275314 9.049780 5.395267 3.728799 3.159451 2.191141 5.822464 4.451163 1.095026 5.138330 7.072992 7.251823 6.854385 6.387743 8.807365 9.349568 8.849599 8.455102 9.189994 10.090309 7.157825 2.585366 3.671269 2.570453 3.107367 4.514298 5.179588 5.049645 0.000000 4.639273 2.994285 2.767463 5.080515 4.296812 6.372342 4.500619 5.449515 5.349662 6.885514 6.800463 7.435415 4.091679 3.135767 3.837404 2.175521 5.093829 5.108200 1.100166 3.481128 5.310563 5.537218 5.441852 5.123385 7.122814 7.604739 7.481584 7.015994 7.591493 8.482977 5.620351 3.745364 4.249344 3.102202 2.518654 5.178889 5.533081 5.938627 1.766739 0.000000 5.921569 4.190492 3.443068 6.534518 5.537022 7.786220 5.452197 6.404712 5.959277 7.847170 7.487942 8.165969 5.445898 4.269449 4.292141 2.175840 6.498005 5.305374 1.095014 4.362235 6.457750 6.237373 5.753331 5.675248 8.265130 8.540165 7.981379 7.885335 8.117580 9.249758 6.939770 3.894861 5.022244 2.525081 2.521632 5.050051 5.940160 6.074156 1.771391 1.769649 0.000000 5.592888 4.720725 4.836085 3.268060 2.538256 1.008673 6.906474 8.023221 7.410820 8.511798 7.921360 8.943602 4.399692 3.917657 4.789706 6.274228 2.068804 5.097934 6.942242 6.978986 7.879895 8.925069 8.339669 6.780972 7.876704 9.458478 8.532715 7.176722 9.797639 9.439700 5.716234 5.750160 4.008633 6.894582 6.535029 6.018274 4.404777 5.464827 6.979967 6.639846 8.001672 0.000000 4.803657 4.720958 5.618600 2.539463 3.266775 1.009104 6.249794 7.163914 6.800554 7.414499 7.045301 7.912475 3.915791 4.406811 5.967336 6.903017 2.068230 6.345944 7.515470 6.568239 6.998645 8.170602 7.831831 6.351145 6.638012 8.305316 7.730006 6.181578 8.864056 8.280723 4.643895 6.949605 5.327226 7.677067 6.924102 7.131098 5.587089 6.890301 7.741197 7.015666 8.511910 1.721333 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5703659 0.2014774 0.1683647</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-13.96873 -9.99096 -9.98739 -9.98716 -9.92642 -9.92486 -9.92417 -9.88963 -9.88798 -9.88548 -9.88405 -9.88145 -9.87657 -9.87547 -0.91843 -0.86751 -0.85685 -0.81159 -0.77406 -0.76346 -0.73825 -0.69005 -0.66888 -0.66584 -0.66276 -0.59202 -0.58359 -0.56440 -0.54559 -0.54216 -0.53320 -0.50319 -0.48951 -0.46783 -0.44690 -0.43542 -0.42585 -0.41560 -0.40854 -0.39750 -0.39291 -0.38535 -0.38274 -0.37847 -0.37359 -0.35742 -0.34227 -0.34032 -0.32893 -0.32775 -0.32607 -0.32153 -0.31542 -0.30843 -0.29856 -0.29536 -0.29249 -0.28544 -0.28455 -0.27272 -0.25801 -0.25528 -0.19697 -0.18998 -0.18798 -0.18408 -0.17469</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.01833 -0.01732 0.06617 0.08227 0.08914 0.09074 0.09920 0.10254 0.10555 0.10889 0.11099 0.11560 0.11999 0.12080 0.12379 0.12911 0.13471 0.14692 0.15575 0.15823 0.16069 0.16930 0.17735 0.17963 0.18148 0.18517 0.19069 0.19280 0.19320 0.19943 0.20344 0.20695 0.21051 0.21411 0.21581 0.21890 0.22133 0.22373 0.23493 0.23953 0.24456 0.24507 0.25422 0.25630 0.26773 0.27915 0.28577 0.28818 0.29352 0.30071 0.30531 0.31068 0.31526 0.32562 0.32753 0.33341 0.33641 0.34603 0.35046 0.35802 0.36795 0.37163 0.38072 0.38792 0.39524 0.40416 0.40895 0.42160 0.42561 0.43188 0.44354 0.44957 0.45928 0.46317 0.46891 0.47550 0.49019 0.49355 0.50737 0.51626 0.51977 0.52789 0.54278 0.54630 0.55623 0.56298 0.60943 0.63141 0.64858 0.65311 0.68270 0.70922 0.71005 0.73377 0.73946 0.75415 0.75600 0.76212 0.77756 0.79594 0.83886 0.84845 0.85773 0.86985 0.89044 0.89984 0.90526 0.92747 0.94104 0.94900 0.96135 0.96753 0.97922 0.98899 1.00704 1.02235 1.04717 1.05691 1.07443 1.08283 1.09283 1.10556 1.10992 1.11419 1.11510 1.11993 1.12773 1.13758 1.14750 1.15829 1.17035 1.18708 1.19405 1.21932 1.23999 1.24360 1.29637 1.34635 1.36067 1.39280 1.42747 1.44066 1.45041 1.46194 1.52316 1.57219 1.60060 22.40695 22.46777 22.47492 22.47929 22.52958 22.54099 22.60406 22.61063 22.63852 22.66146 22.67643 22.68056 22.69526 31.46910 31.51121 31.52796 31.54822 31.59972 31.60753</array>
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                        <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>
                        <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="238">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</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6956 0.7626 -1.4915</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3185 4.2841 -11.6026 -0.6956 0.7626 -1.4915</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.8764 68.6174 -10.1729 -39.4183 7.9191 -7.8104 0.5778 0.9027 -11.4987 4.0607</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6205.4648 -1601.2434 -727.7950 -94.7235 -37.7811 -241.0257 -93.7677 -21.2911 -68.8648 -1278.5701 -1207.9369 -470.1488 -24.3513 6.6182 -26.5891</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="1.682763"
                                 y3="0.733265"
                                 z3="-0.457757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.45712"
                                 y3="-0.22594"
                                 z3="-0.231207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.648844"
                                 y3="-1.061992"
                                 z3="-0.000411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.1208"
                                 y3="2.198289"
                                 z3="-0.264982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.373936"
                                 y3="1.277708"
                                 z3="-0.018629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.994316"
                                 y3="3.585801"
                                 z3="-0.069968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.368676"
                                 y3="-0.573026"
                                 z3="-0.527277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.728896"
                                 y3="-0.404298"
                                 z3="-1.249446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="2.570728"
                                 y3="-1.197044"
                                 z3="0.88306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.402202"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.945442"
                                 y3="-0.262224"
                                 z3="0.995363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.805638"
                                 y3="0.024244"
                                 z3="-0.087535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.110457"
                                 y3="-0.873267"
                                 z3="0.11845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-2.439975"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-1.477987"
                                 y3="2.311437"
                                 z3="-0.121379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-4.584171"
                                 y3="-0.777905"
                                 z3="1.585063">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-2.038804"
                                 y3="-3.019955"
                                 z3="-1.460159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
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                                 y3="-1.24522"
                                 z3="-1.111922">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="3.573026"
                                 y3="0.084456"
                                 z3="-2.230777">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="4.132074"
                                 y3="-1.416317"
                                 z3="-1.452088">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="2.932489"
                                 y3="-2.238179"
                                 z3="0.750333">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="1.589846"
                                 y3="-1.253831"
                                 z3="1.388891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="4.439198"
                                 y3="1.435791"
                                 z3="-0.2768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="5.729903"
                                 y3="0.418351"
                                 z3="-0.937836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.735974"
                                 y3="-0.898347"
                                 z3="2.7097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="3.180387"
                                 y3="0.606222"
                                 z3="1.944314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.398761"
                                 y3="-1.268337"
                                 z3="0.873748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.65279"
                                 y3="0.336741"
                                 z3="1.601318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="2.220192"
                                 y3="1.59944"
                                 z3="-0.510085">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-4.601467"
                                 y3="-1.72397"
                                 z3="-0.391884">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-4.379439"
                                 y3="0.053168"
                                 z3="-0.414584">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-2.767532"
                                 y3="-3.067409"
                                 z3="0.606081">
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                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-1.106699"
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                                 z3="0.414445">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a36"
                                 x3="-4.299848"
                                 y3="-1.677485"
                                 z3="2.161755">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a37"
                                 x3="-4.132498"
                                 y3="0.105584"
                                 z3="2.067605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a38"
                                 x3="-5.684764"
                                 y3="-0.675922"
                                 z3="1.629519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a39"
                                 x3="-3.029215"
                                 y3="-3.012052"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a40"
                                 x3="-1.340878"
                                 y3="-2.422367"
                                 z3="-2.071173">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a41"
                                 x3="-1.676355"
                                 y3="-4.064723"
                                 z3="-1.43509">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a42"
                                 x3="-2.996832"
                                 y3="3.708696"
                                 z3="0.039532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a43"
                                 x3="-1.360932"
                                 y3="4.377517"
                                 z3="-0.135603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
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                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H24N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1792999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H24N6/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-10-8-6-5-7-9-10/h10,15H,3-9,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,12,10,11,8,9,7,17,13,14,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NN2NN2N2NCCCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s4;s2s3s5;s3;s3;s4s5s6;s15;s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.355951 0.000000 4.711150 2.357096 0.000000 2.331586 2.447680 4.134058 0.000000 4.116560 2.445471 2.355866 2.446381 0.000000 4.669930 4.113190 4.694169 2.339505 2.339666 0.000000 1.477060 2.862386 5.068746 3.734498 5.116279 6.044888 0.000000 2.471332 4.311770 6.532091 4.750030 6.448924 7.075819 1.549256 0.000000 2.512442 3.369347 5.295535 4.482255 5.602423 6.680082 1.555402 2.552917 0.000000 3.100325 5.257347 7.560892 5.212447 7.202718 7.485903 2.579625 1.550207 2.990051 0.000000 3.117175 4.501131 6.508176 4.951378 6.438312 7.094519 2.572895 2.983456 1.545786 2.555728 0.000000 3.707780 5.540169 7.700933 5.771429 7.548038 8.006402 3.009112 2.557213 2.554559 1.548076 1.548376 0.000000 1.372369 1.370093 3.575400 1.379869 2.744428 3.563016 2.522837 3.759825 3.290103 4.465057 4.059996 4.935613 0.000000 3.578927 1.379033 1.377859 2.756200 1.378000 3.566594 4.239694 5.671398 4.646093 6.585150 5.709795 6.843377 2.314794 0.000000 6.039401 3.726682 1.478533 5.049638 2.767850 4.939316 6.518150 7.971608 6.732584 8.976012 7.881598 9.118753 4.796512 2.481964 0.000000 4.967227 2.773096 1.478155 5.054149 3.726722 6.027108 4.881975 6.306976 4.933007 7.442227 6.308862 7.459432 4.142633 2.484186 2.541540 0.000000 3.548819 2.737245 3.572893 1.369446 1.371815 1.375951 4.825111 5.979915 5.450727 6.538376 6.039826 7.009371 2.303345 2.310790 4.138811 4.794754 0.000000 6.762485 4.542691 2.517920 5.674687 3.417968 5.337452 7.269528 8.790967 7.201462 9.625214 8.184165 9.561757 5.523903 3.340849 1.544167 3.386949 4.701526 0.000000 5.379734 3.437814 2.517267 5.686586 4.545353 6.750601 5.126755 6.336594 5.482833 7.677169 6.979893 7.900276 4.716648 3.347478 3.375207 1.544344 5.525449 4.558405 0.000000 2.084051 2.554437 4.505218 3.992348 4.926017 6.178233 1.105994 2.188343 2.171986 3.527665 3.509134 3.981699 2.672146 3.878603 5.963880 4.153351 4.880067 6.866568 4.165207 0.000000 2.671637 4.509623 6.708244 4.687961 6.456300 6.922702 2.187384 1.107333 3.513235 2.202163 3.991370 3.523023 3.857237 5.790262 8.091477 6.600298 5.909461 9.046775 6.459400 2.545309 0.000000 3.407128 4.895738 6.943613 5.706271 7.186149 8.028953 2.162403 1.108061 2.817588 2.174678 3.384204 2.825512 4.595179 6.260482 8.408377 6.487792 6.865837 9.252285 6.375849 2.448600 1.780789 0.000000 3.442496 4.062263 5.753113 5.480482 6.411780 7.672356 2.173225 2.827808 1.110157 3.395657 2.182772 2.831328 4.209265 5.316994 7.201760 5.111397 6.396185 7.702555 5.496472 2.437309 3.833006 2.639151 0.000000 2.714276 2.805592 4.464689 4.192700 4.909315 6.196492 2.177561 3.501152 1.105088 3.992431 2.200692 3.521104 3.014958 3.916966 5.852547 4.140925 4.940004 6.195439 4.939978 2.503871 4.338895 3.815821 1.783084 0.000000 2.850302 5.170818 7.520349 4.623323 6.819856 6.786414 2.895711 2.199204 3.430493 1.110940 2.851247 2.181270 4.146869 6.405175 8.864794 7.618218 5.983643 9.475661 7.951008 3.913564 2.528712 3.100024 4.101613 4.257628 0.000000 4.087663 6.260487 8.559999 6.152368 8.200954 8.393420 3.528347 2.185837 3.988177 1.107034 3.517627 2.194498 5.459153 7.593597 9.980817 8.398353 7.496937 10.685325 8.511615 4.350998 2.536790 2.486668 4.211008 5.034871 1.771461 0.000000 4.112252 5.165569 6.938111 5.771705 7.036334 7.789118 3.528931 3.989858 2.187152 3.516502 1.107130 2.192354 4.893022 6.275760 8.263273 6.642230 6.745599 8.396673 7.432160 4.337797 5.039917 4.212561 2.505965 2.544950 3.855114 4.360500 0.000000 2.833542 4.319357 6.367481 4.279427 5.929127 6.301807 2.856267 3.394424 2.179383 2.838162 1.109214 2.184062 3.646601 5.415492 7.660226 6.420277 5.373573 7.895139 7.209684 3.862754 4.225847 4.065946 3.094780 2.509603 2.684425 3.852547 1.777138 0.000000 4.425828 6.049699 8.097572 6.616627 8.227606 8.894427 3.409948 2.836012 2.828947 2.179008 2.180839 1.110203 5.638159 7.382289 9.547344 7.658005 7.816311 10.020250 7.989534 4.186446 3.847263 2.652529 2.652984 3.843620 3.091412 2.497280 2.504490 3.095362 0.000000 4.489781 6.403574 8.569662 6.346871 8.242450 8.475129 4.017959 3.518147 3.516745 2.191953 2.194907 1.107375 5.684596 7.653628 9.949071 8.408926 7.597045 10.297478 8.933122 5.038269 4.367381 3.835241 3.841149 4.368358 2.491595 2.541635 2.535376 2.510586 1.780495 0.000000 1.020699 3.252351 5.572298 2.428773 4.631528 4.679894 2.177602 2.614921 3.143892 2.821562 3.302211 3.627555 2.029333 4.343627 6.825427 5.944651 3.786101 7.506048 6.354565 2.951488 2.661976 3.692892 4.101627 3.484910 2.237228 3.727736 4.347821 2.816475 4.499160 4.223170 0.000000 6.747881 4.409707 2.098619 5.956223 3.756499 5.924064 7.065826 8.477729 7.303664 9.597377 8.564695 9.757286 5.582204 3.311426 1.106900 2.612735 5.110167 2.191725 3.063989 6.373653 8.571713 8.803034 7.637379 6.459454 9.577628 10.565264 8.933890 8.452506 10.090291 10.647496 7.589075 0.000000 6.100385 3.936510 2.100020 4.770737 2.382923 4.276338 6.778044 8.164029 7.179953 9.147697 8.265772 9.436145 4.783114 2.594658 1.102161 3.389908 3.688383 2.175128 4.001985 6.268420 8.157281 8.699521 7.750587 6.371274 8.927429 10.129460 8.747940 7.938592 9.950848 10.236694 6.779027 1.791098 0.000000 5.948278 3.756727 2.098480 5.957476 4.407406 6.732021 5.821261 7.262143 5.663214 8.342691 6.984794 8.216482 5.110211 3.311293 2.618300 1.106987 5.578899 3.082274 2.191494 5.133168 7.627889 7.386929 5.761828 4.784203 8.543726 9.313464 7.171167 7.117876 8.366399 9.136769 6.921178 2.482757 3.657596 0.000000 4.303163 2.382267 2.099625 4.775929 3.937558 6.095380 4.049113 5.498656 3.905282 6.556020 5.280581 6.453215 3.687792 2.596126 3.393879 1.102202 4.781203 4.021998 2.176417 3.416742 5.932535 5.652111 4.057438 3.097226 6.792746 7.526825 5.572316 5.468877 6.623451 7.397784 5.302831 3.654474 4.188080 1.790986 0.000000 6.961695 4.753925 2.789195 6.194765 4.146852 6.164272 7.274610 8.815783 7.005048 9.639867 8.003928 9.425435 5.842613 3.765139 2.204027 3.188004 5.393246 1.105739 4.475803 6.860124 9.185908 9.177439 7.390074 5.955275 9.592182 10.704948 8.092079 7.824098 9.792312 10.169867 7.770965 2.571811 3.104677 2.588437 3.715946 0.000000 6.370926 4.347740 2.800206 5.090589 2.969644 4.610092 7.032723 8.547767 6.930600 9.235231 7.746568 9.148441 5.115385 3.172621 2.181247 3.867107 4.087036 1.103362 5.157293 6.790211 8.823357 9.110849 7.559264 5.920632 8.985525 10.314914 7.958204 7.331038 9.703497 9.799118 7.016606 3.101014 2.494992 3.750609 4.277014 1.793378 0.000000 7.786077 5.567139 3.467352 6.542776 4.182660 5.888119 8.337881 9.847803 8.305535 10.694969 9.279423 10.657138 6.509771 4.299550 2.191054 4.314311 5.448571 1.106202 5.322934 7.910144 10.059161 10.315755 8.801742 7.301495 10.516082 11.750888 9.485071 8.962917 11.125047 11.382724 8.499618 2.521509 2.532548 3.908565 5.049235 1.790083 1.792261 0.000000 6.201718 4.163817 2.784605 6.200867 4.750504 6.938495 6.092158 7.277725 6.533616 8.638291 8.011562 8.935351 5.406138 3.767023 3.166707 2.202732 5.839097 4.462771 1.105602 5.130069 7.297668 7.353897 6.590940 5.965319 8.852401 9.461356 8.483041 8.174848 9.058319 9.960616 7.134403 2.561917 3.685198 2.571494 3.104526 4.507122 5.204787 5.033178 0.000000 4.658706 2.998466 2.801687 5.108951 4.355537 6.366309 4.423175 5.518193 5.052680 6.920500 6.546001 7.320361 4.109623 3.183823 3.855480 2.182224 5.121464 5.156672 1.103426 3.410807 5.518704 5.598983 5.124108 4.682592 7.177356 7.703901 7.138194 6.763011 7.444937 8.367273 5.594028 3.733525 4.255046 3.101469 2.496626 5.218049 5.595816 5.967791 1.792356 0.000000 5.937975 4.203822 3.467049 6.558523 5.570867 7.777864 5.420180 6.530691 5.624510 7.892018 7.153460 8.013383 5.465864 4.307234 4.303920 2.191773 6.513110 5.327278 1.106137 4.420807 6.738309 6.383745 5.417913 5.152092 8.306460 8.671671 7.516550 7.538305 7.950332 9.072432 6.936963 3.888917 5.030420 2.520254 2.536453 5.051625 5.974359 6.078087 1.790247 1.792897 0.000000 5.567683 4.690927 4.783530 3.262763 2.510196 1.015939 6.887895 7.988342 7.468303 8.454510 7.946512 8.930932 4.370064 3.874310 4.716012 6.212009 2.070052 5.003788 6.960002 6.931963 7.839161 8.905728 8.427776 6.890940 7.782076 9.377501 8.584015 7.170186 9.795548 9.414097 5.654059 5.681094 3.934553 6.803614 6.429372 5.934023 4.287800 5.383113 7.009534 6.692324 8.021484 0.000000 4.759037 4.692316 5.591534 2.510718 3.263231 1.016020 6.210577 7.071969 6.897199 7.317391 7.130322 7.910540 3.875068 4.376193 5.932551 6.859848 2.069443 6.318887 7.545631 6.482209 6.867610 8.091647 7.936358 6.537832 6.505013 8.160792 7.868223 6.258778 8.864982 8.278711 4.547790 6.913385 5.281024 7.612854 6.829570 7.111830 5.548433 6.881019 7.790138 7.070026 8.547490 1.775996 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5679736 0.2055341 0.1705495</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= 231 231 231 231 231 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13203 NPrTT= 66174 LenC2= 11685 LenP2D= 36819.</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= 238 RedAO= T EigKep= 1.99D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43.</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">-836.778508460043</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.875731933717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097223473674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.205713627951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329981694235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.206881022716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001167394764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.218779161241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011898138525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220574270684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001795109443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220643543135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069272452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220649825164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006282029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220889396048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239570884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220891115866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001719818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220890228832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000887034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220891691382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001462550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220891718565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220891718900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220891719011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.220891719058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-837.220891719</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.329584142859e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.931802146780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.769918855110e+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=      191424 IEndB=      191424 NGot=   402653184 MDV=   402535283</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535283 LenY=   402478198</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">3.67409351e-02 -3.61440640e-01 -6.00923998e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006075356 -0.013864209 0.007669236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000290762 0.003491725 -0.000581375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001396080 -0.002159258 0.000106620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003958455 -0.002720431 0.000929545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003261319 -0.002184410 0.001246896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003594776 -0.009474488 -0.007140247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010150437 -0.002924972 -0.011540459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001099331 -0.005089123 -0.007439290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007334959 -0.004581765 0.004842156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006244772 0.001337445 -0.003229717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001228140 0.000258281 0.007212286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006722113 0.003179316 0.003978695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014418799 0.008192577 -0.002915674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011383751 0.015480135 -0.000728526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002093268 0.005722690 -0.009436476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004963597 0.003577488 0.008936176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005699699 -0.012302778 0.002219406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652532 0.005095298 0.005609671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004427529 0.000244665 -0.005642872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005273851 0.011776949 0.005286190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001273 -0.000256912 0.000758776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001137989 -0.000577883 0.001949445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002248469 -0.001571981 -0.000866327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012066 0.000134254 -0.002430244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000286863 0.002501021 0.001064331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066372 0.000488408 -0.000769873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000241020 -0.000239745 0.000698657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000224775 0.001639554 -0.000990967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000709020 -0.002184902 -0.000887341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001104576 0.000799897 0.000480987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004743568 0.003048880 -0.001855881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003387081 0.000926819 0.001625659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005614067 -0.006875659 0.004359409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000172104 0.003483711 -0.001787161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007879248 0.003729193 -0.004120144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698387 -0.007042325 0.001797571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001714488 0.002538238 -0.000850389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007512706 -0.000013849 -0.000006495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007076776 -0.000010132 -0.001524390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002280135 0.002380527 0.000601454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001803171 -0.007383493 0.000183619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009757495 -0.002928721 0.002219305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009096209 0.004359965 0.000967755</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015480135</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005018541</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">-837.228254477750</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228298266420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043788670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228298093320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000173100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228298453044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228298508822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228298512708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228298512781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228298512790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-837.228298513</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">8.330668909079e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.943192393482e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.775554553674e+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=      191424 IEndB=      191424 NGot=   402653184 MDV=   402535283</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535283 LenY=   402478198</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="238">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-14.013296 -14.003567 -14.001712 -13.968178 -13.968128 -13.968082 -9.989280 -9.984631 -9.983751 -9.926804 -9.920525 -9.919801 -9.892101 -9.892017 -9.886737 -9.882891 -9.880234 -9.878529 -9.877479 -0.927565 -0.870523 -0.860423 -0.813426 -0.779395 -0.767548 -0.735077 -0.686570 -0.664910 -0.662358 -0.662091 -0.592427 -0.584872 -0.565518 -0.544863 -0.541358 -0.531471 -0.507568 -0.491381 -0.466968 -0.445836 -0.434981 -0.424985 -0.417075 -0.408666 -0.397641 -0.393300 -0.383577 -0.382287 -0.376090 -0.373694 -0.357926 -0.339029 -0.337558 -0.328831 -0.327105 -0.323279 -0.320881 -0.314790 -0.309250 -0.299004 -0.296298 -0.293576 -0.287921 -0.285465 -0.272192 -0.257559 -0.255630 -0.195586 -0.193502 -0.190821 -0.183235 -0.174640 -0.014263 -0.012420 0.070364 0.080229 0.091817 0.093066 0.100186 0.105516 0.107437 0.108439 0.112763 0.119050 0.120194 0.120906 0.124574 0.129855 0.134210 0.149423 0.154854 0.160456 0.161005 0.166529 0.176524 0.179610 0.180695 0.186358 0.187416 0.190560 0.192722 0.204380 0.204907 0.207543 0.212123 0.212598 0.214241 0.218921 0.222574 0.224861 0.233695 0.239427 0.244450 0.246644 0.255248 0.257873 0.268465 0.283676 0.288209 0.289678 0.295804 0.303796 0.304290 0.309114 0.319955 0.325439 0.329846 0.335571 0.338848 0.350044 0.351178 0.361488 0.368248 0.370558 0.378629 0.387229 0.393097 0.405450 0.409732 0.416902 0.429112 0.431851 0.436837 0.449376 0.454533 0.457583 0.463207 0.478255 0.483516 0.488333 0.504609 0.511180 0.521382 0.534908 0.540971 0.545309 0.552188 0.577552 0.624253 0.630691 0.645273 0.654327 0.681640 0.706048 0.719522 0.729115 0.746884 0.755892 0.758376 0.765523 0.781912 0.804670 0.827560 0.849518 0.859854 0.873708 0.889185 0.897744 0.908868 0.922605 0.937809 0.943472 0.959423 0.971063 0.976182 0.990726 1.007980 1.038604 1.053618 1.054672 1.079014 1.092184 1.104489 1.107734 1.113302 1.116162 1.117512 1.121724 1.130780 1.145487 1.157635 1.164642 1.180444 1.188540 1.212846 1.232175 1.247025 1.278250 1.286499 1.333321 1.357897 1.388094 1.422130 1.436840 1.450142 1.468412 1.529281 1.577710 1.602792 22.414203 22.477023 22.479697 22.488299 22.538093 22.545350 22.604089 22.613251 22.633322 22.657618 22.666796 22.674808 22.694250 31.471487 31.512867 31.530114 31.551918 31.602124 31.611497</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">22.046025 22.044920 22.045958 22.044940 22.045631 22.045942 15.958026 15.957226 15.957618 15.959848 15.958968 15.958990 15.958727 15.957181 15.958607 15.958434 15.957335 15.957230 15.957239 1.798176 1.874336 1.909233 1.888878 1.983564 2.095340 1.471256 1.435389 1.450818 1.526754 1.492563 1.636319 1.678421 1.462662 1.376160 1.511492 1.522280 1.442611 1.363126 1.401974 1.404808 1.415446 1.275107 1.250922 1.282122 1.380847 1.183819 1.102410 1.161188 1.232612 1.049976 1.287904 1.246793 1.171260 1.198230 1.148856 1.319527 1.173310 1.168523 1.310901 1.197245 1.189651 1.173601 1.820905 1.327333 1.136321 1.340561 1.342144 1.762604 1.890755 1.904466 1.791669 1.841438 1.970227 1.974790 1.247528 1.397226 1.133864 1.340326 1.151463 1.199277 1.395962 1.632744 1.100653 1.262887 1.344989 1.155172 1.334216 1.260143 1.233726 1.396923 1.038524 1.157117 1.369308 1.161690 0.968024 1.386468 1.224184 1.129853 1.348197 1.425548 1.463303 1.413912 1.253708 1.520269 1.488168 1.423985 1.229715 1.420091 1.341157 1.390524 1.307494 1.440669 1.402160 1.545618 1.398657 1.829486 1.305197 1.384618 1.360660 1.225329 1.461621 1.462255 1.750119 1.547843 1.990734 1.673957 1.576145 1.785084 1.727922 1.927726 1.963247 1.730892 1.362028 1.639200 1.810299 1.714034 2.141567 2.150457 2.182049 1.828883 2.078008 2.629917 2.175890 2.767368 2.371003 2.464013 2.144828 2.333878 2.381436 2.130961 2.390766 1.983323 2.901870 3.233906 2.237524 2.013294 2.112437 3.727768 2.031380 2.117460 2.266669 2.105976 1.700741 2.188184 2.138850 1.903489 2.334850 2.223635 2.184250 2.367774 2.549701 2.479323 2.655977 2.618445 2.793559 2.824241 2.943505 2.900138 2.957622 2.732439 2.995131 2.911914 3.016373 2.881124 2.968787 2.935851 2.778047 2.996620 2.851096 2.692346 2.694803 2.682856 2.629704 2.637605 2.620553 2.632700 2.612875 2.602165 2.681283 2.634959 2.667235 2.703580 2.736757 2.814230 2.726570 2.826381 3.020936 2.775359 2.831631 2.865775 3.417796 3.378340 3.546597 3.020098 3.120880 3.406193 3.870209 4.214278 4.023814 57.396198 57.415514 57.403221 57.400503 57.407193 57.409178 57.412833 57.412305 57.378219 57.382848 57.363914 57.385321 57.387282 80.072077 80.073718 80.072147 80.074683 80.071391 80.069903</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.330668909079D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3997S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-16T23:04:19.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.358068 -0.159489 -0.124772 -0.156558 -0.160566 -0.574874 -0.056436 -0.442459 -0.425525 -0.420627 -0.412306 -0.377542 0.063469 0.163218 -0.345884 -0.347424 0.000649 -0.677184 -0.677612 0.240880 0.218641 0.198584 0.194322 0.234454 0.189242 0.208917 0.203747 0.204085 0.195227 0.201555 0.309717 0.202267 0.250424 0.203081 0.248363 0.211995 0.252516 0.213339 0.213381 0.249951 0.213129 0.314907 0.317266</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="67">-13.96808 -9.98928 -9.98463 -9.98375 -9.92680 -9.92052 -9.91980 -9.89210 -9.89202 -9.88674 -9.88289 -9.88023 -9.87853 -9.87748 -0.92756 -0.87052 -0.86042 -0.81343 -0.77940 -0.76755 -0.73508 -0.68657 -0.66491 -0.66236 -0.66209 -0.59243 -0.58487 -0.56552 -0.54486 -0.54136 -0.53147 -0.50757 -0.49138 -0.46697 -0.44584 -0.43498 -0.42499 -0.41708 -0.40867 -0.39764 -0.39330 -0.38358 -0.38229 -0.37609 -0.37369 -0.35793 -0.33903 -0.33756 -0.32883 -0.32710 -0.32328 -0.32088 -0.31479 -0.30925 -0.29900 -0.29630 -0.29358 -0.28792 -0.28547 -0.27219 -0.25756 -0.25563 -0.19559 -0.19350 -0.19082 -0.18324 -0.17464</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.01426 -0.01242 0.07036 0.08023 0.09182 0.09307 0.10019 0.10552 0.10744 0.10844 0.11276 0.11905 0.12019 0.12091 0.12457 0.12985 0.13421 0.14942 0.15485 0.16046 0.16101 0.16653 0.17652 0.17961 0.18070 0.18636 0.18742 0.19056 0.19272 0.20438 0.20491 0.20754 0.21212 0.21260 0.21424 0.21892 0.22257 0.22486 0.23369 0.23943 0.24445 0.24664 0.25525 0.25787 0.26847 0.28368 0.28821 0.28968 0.29580 0.30380 0.30429 0.30911 0.31995 0.32544 0.32985 0.33557 0.33885 0.35004 0.35118 0.36149 0.36825 0.37056 0.37863 0.38723 0.39310 0.40545 0.40973 0.41690 0.42911 0.43185 0.43684 0.44938 0.45453 0.45758 0.46321 0.47826 0.48352 0.48833 0.50461 0.51118 0.52138 0.53491 0.54097 0.54531 0.55219 0.57755 0.62425 0.63069 0.64527 0.65433 0.68164 0.70605 0.71952 0.72911 0.74688 0.75589 0.75838 0.76552 0.78191 0.80467 0.82756 0.84952 0.85985 0.87371 0.88919 0.89774 0.90887 0.92260 0.93781 0.94347 0.95942 0.97106 0.97618 0.99073 1.00798 1.03860 1.05362 1.05467 1.07901 1.09218 1.10449 1.10773 1.11330 1.11616 1.11751 1.12172 1.13078 1.14549 1.15763 1.16464 1.18044 1.18854 1.21285 1.23217 1.24702 1.27825 1.28650 1.33332 1.35790 1.38809 1.42213 1.43684 1.45014 1.46841 1.52928 1.57771 1.60279 22.41420 22.47702 22.47970 22.48830 22.53809 22.54535 22.60409 22.61325 22.63332 22.65762 22.66680 22.67481 22.69425 31.47149 31.51287 31.53011 31.55192 31.60212 31.61150</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="238">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="238">-14.01330 -14.00357 -14.00171 -13.96818 -13.96813 -13.96808 -9.98928 -9.98463 -9.98375 -9.92680 -9.92052 -9.91980 -9.89210 -9.89202 -9.88674 -9.88289 -9.88023 -9.87853 -9.87748 -0.92756 -0.87052 -0.86042 -0.81343 -0.77940 -0.76755 -0.73508 -0.68657 -0.66491 -0.66236 -0.66209 -0.59243 -0.58487 -0.56552 -0.54486 -0.54136 -0.53147 -0.50757 -0.49138 -0.46697 -0.44584 -0.43498 -0.42499 -0.41708 -0.40867 -0.39764 -0.39330 -0.38358 -0.38229 -0.37609 -0.37369 -0.35793 -0.33903 -0.33756 -0.32883 -0.32710 -0.32328 -0.32088 -0.31479 -0.30925 -0.29900 -0.29630 -0.29358 -0.28792 -0.28547 -0.27219 -0.25756 -0.25563 -0.19559 -0.19350 -0.19082 -0.18324 -0.17464 -0.01426 -0.01242 0.07036 0.08023 0.09182 0.09307 0.10019 0.10552 0.10744 0.10844 0.11276 0.11905 0.12019 0.12091 0.12457 0.12985 0.13421 0.14942 0.15485 0.16046 0.16101 0.16653 0.17652 0.17961 0.18070 0.18636 0.18742 0.19056 0.19272 0.20438 0.20491 0.20754 0.21212 0.21260 0.21424 0.21892 0.22257 0.22486 0.23369 0.23943 0.24445 0.24664 0.25525 0.25787 0.26847 0.28368 0.28821 0.28968 0.29580 0.30380 0.30429 0.30911 0.31995 0.32544 0.32985 0.33557 0.33885 0.35004 0.35118 0.36149 0.36825 0.37056 0.37863 0.38723 0.39310 0.40545 0.40973 0.41690 0.42911 0.43185 0.43684 0.44938 0.45453 0.45758 0.46321 0.47826 0.48352 0.48833 0.50461 0.51118 0.52138 0.53491 0.54097 0.54531 0.55219 0.57755 0.62425 0.63069 0.64527 0.65433 0.68164 0.70605 0.71952 0.72911 0.74688 0.75589 0.75838 0.76552 0.78191 0.80467 0.82756 0.84952 0.85985 0.87371 0.88919 0.89774 0.90887 0.92260 0.93781 0.94347 0.95942 0.97106 0.97618 0.99073 1.00798 1.03860 1.05362 1.05467 1.07901 1.09218 1.10449 1.10773 1.11330 1.11616 1.11751 1.12172 1.13078 1.14549 1.15763 1.16464 1.18044 1.18854 1.21285 1.23217 1.24702 1.27825 1.28650 1.33332 1.35790 1.38809 1.42213 1.43684 1.45014 1.46841 1.52928 1.57771 1.60279 22.41420 22.47702 22.47970 22.48830 22.53809 22.54535 22.60409 22.61325 22.63332 22.65762 22.66680 22.67481 22.69425 31.47149 31.51287 31.53011 31.55192 31.60212 31.61150</array>
                        <matrix cols="238"
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                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.376786 -0.152078 -0.125416 -0.156758 -0.156157 -0.594377 -0.030691 -0.459933 -0.426180 -0.412739 -0.396827 -0.375728 0.061982 0.162257 -0.348961 -0.352051 0.006685 -0.668641 -0.667712 0.242093 0.216149 0.198793 0.187097 0.235167 0.187450 0.205382 0.198019 0.207263 0.190491 0.200106 0.316301 0.201811 0.253230 0.202813 0.251829 0.206789 0.248404 0.209124 0.207954 0.245388 0.209210 0.323456 0.325794</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">7.88997030e-02 -2.13188182e-01 2.38785490e-02</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">0.2005 -0.5419 0.0607</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5810</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.2262 -102.9577 -118.5003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0028 -1.5656 0.2724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3352 4.6037 -10.9389 -1.0028 -1.5656 0.2724</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.7680 70.1124 -6.3091 -38.2072 9.9021 -6.6680 1.6053 2.3057 -0.9728 -0.2838</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6118.9607 -1635.6296 -709.3120 -77.1367 -23.3862 -214.7275 -14.7973 1.3019 -16.8288 -1267.9944 -1189.3683 -469.6129 1.4819 -7.1135 -18.4851</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-837.2282985</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.221E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.321E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.710076,3.4227574,-8.1328334,-0.7455565,-1.1639974,0.2025392</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H24N6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0788997 -0.2131882 0.0238785</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.68276339"
                        y3="0.73326543"
                        z3="-0.45775701">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000085983 -0.000210106 -0.000047073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000020634 0.000042497 -0.000141106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000058218 -0.000137569 -0.000082635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016553 -0.000053772 -0.000050196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000029997 -0.000051062 -0.000100542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000038924 0.000104020 0.000090645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000086206 0.000198347 0.000033271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002860 -0.000047524 -0.000135053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000056832 -0.000071048 0.000027721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022983 0.000062753 -0.000017847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026422 0.000025298 0.000091801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000080311 -0.000042518 0.000035644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000033526 0.000020311 0.000125818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000063786 0.000053978 0.000289430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000059884 0.000027338 -0.000152122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000525 0.000075718 0.000129555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000034059 0.000074806 0.000044396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017739 0.000049365 0.000171675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000023390 -0.000022707 -0.000150256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000027860 -0.000022000 -0.000011664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000019728 0.000012677 0.000035315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000018711 0.000015310 0.000046898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000031113 0.000022390 -0.000036206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018064 0.000019545 0.000018249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000084 -0.000015221 0.000024579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013451 -0.000003088 -0.000006118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012767 -0.000003809 -0.000027467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006264 -0.000003441 -0.000027552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000020338 0.000006015 -0.000009714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000024503 0.000003714 -0.000019287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000045881 0.000045232 -0.000019812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005050 -0.000006339 0.000037889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000021986 0.000031899 0.000017976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000015169 -0.000013378 -0.000029947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000026076 0.000008066 -0.000031822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000009657 -0.000007148 -0.000033442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002869 -0.000018119 -0.000039703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004065 -0.000022854 -0.000029170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000006054 -0.000011538 0.000016272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000010735 -0.000004077 0.000027427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000010631 0.000003793 0.000023555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000037533 -0.000060747 -0.000047467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002387 -0.000075006 -0.000041915</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.45712046"
                        y3="-0.22593998"
                        z3="-0.23120661"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.64884377"
                        y3="-1.06199245"
                        z3="-0.00041055"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.12079966"
                        y3="2.19828858"
                        z3="-0.26498158"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.37393617"
                        y3="1.2777084"
                        z3="-0.01862895"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.99431591"
                        y3="3.58580073"
                        z3="-0.0699684"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.36867638"
                        y3="-0.5730256"
                        z3="-0.52727727"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.72889618"
                        y3="-0.40429781"
                        z3="-1.2494459"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.57072776"
                        y3="-1.19704438"
                        z3="0.88306007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.76239982"
                        y3="0.38020642"
                        z3="-0.40117432"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59006794"
                        y3="-0.40220196"
                        z3="1.73077758"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.94544217"
                        y3="-0.26222411"
                        z3="0.99536337"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.32797737"
                        y3="0.89418787"
                        z3="-0.30924749"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.80563785"
                        y3="0.02424377"
                        z3="-0.08753524"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.11045708"
                        y3="-0.87326723"
                        z3="0.1184499"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.11482357"
                        y3="-2.43997516"
                        z3="-0.03087917"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.47798697"
                        y3="2.31143664"
                        z3="-0.12137856"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.58417053"
                        y3="-0.77790453"
                        z3="1.58506271"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.03880404"
                        y3="-3.01995479"
                        z3="-1.46015937"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.71326142"
                        y3="-1.24522"
                        z3="-1.11192221"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.57302571"
                        y3="0.08445627"
                        z3="-2.23077654"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.13207394"
                        y3="-1.41631662"
                        z3="-1.45208845"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.93248913"
                        y3="-2.23817914"
                        z3="0.75033264"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.589846"
                        y3="-1.25383051"
                        z3="1.38889095"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.43919797"
                        y3="1.4357913"
                        z3="-0.27679973"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.72990343"
                        y3="0.41835085"
                        z3="-0.93783608"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.73597414"
                        y3="-0.89834664"
                        z3="2.70969979"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.18038672"
                        y3="0.60622177"
                        z3="1.94431382"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.39876094"
                        y3="-1.26833698"
                        z3="0.873748"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.65278991"
                        y3="0.33674059"
                        z3="1.6013178"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.22019205"
                        y3="1.59944035"
                        z3="-0.51008507"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.60146668"
                        y3="-1.72397014"
                        z3="-0.39188435"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.37943924"
                        y3="0.05316796"
                        z3="-0.41458381"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.76753153"
                        y3="-3.06740946"
                        z3="0.60608145"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.10669863"
                        y3="-2.42511728"
                        z3="0.41444457"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.29984793"
                        y3="-1.6774852"
                        z3="2.16175542"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.13249798"
                        y3="0.10558391"
                        z3="2.06760476"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.68476406"
                        y3="-0.67592183"
                        z3="1.6295187"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.02921455"
                        y3="-3.0120525"
                        z3="-1.95146379"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.34087822"
                        y3="-2.42236735"
                        z3="-2.07117299"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.67635522"
                        y3="-4.06472307"
                        z3="-1.43508964"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.99683221"
                        y3="3.70869582"
                        z3="0.03953209"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.3609321"
                        y3="4.37751706"
                        z3="-0.13560254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1792999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H24N6/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-10-8-6-5-7-9-10/h10,15H,3-9,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,12,10,11,8,9,7,17,13,14,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NN2NN2N2NCCCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s4;s2s3s5;s3;s3;s4s5s6;s15;s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213562</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H24N6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.68276"
                        y3="0.73327"
                        z3="-0.45776"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.45712"
                        y3="-0.22594"
                        z3="-0.23121"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.64884"
                        y3="-1.06199"
                        z3="-0.00041"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.1208"
                        y3="2.19829"
                        z3="-0.26498"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.37394"
                        y3="1.27771"
                        z3="-0.01863"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.99432"
                        y3="3.5858"
                        z3="-0.06997"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.36868"
                        y3="-0.57303"
                        z3="-0.52728"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.7289"
                        y3="-0.4043"
                        z3="-1.24945"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.57073"
                        y3="-1.19704"
                        z3="0.88306"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.7624"
                        y3="0.38021"
                        z3="-0.40117"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59007"
                        y3="-0.4022"
                        z3="1.73078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.94544"
                        y3="-0.26222"
                        z3="0.99536"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.32798"
                        y3="0.89419"
                        z3="-0.30925"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.80564"
                        y3="0.02424"
                        z3="-0.08754"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.11046"
                        y3="-0.87327"
                        z3="0.11845"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.11482"
                        y3="-2.43998"
                        z3="-0.03088"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.47799"
                        y3="2.31144"
                        z3="-0.12138"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.58417"
                        y3="-0.77791"
                        z3="1.58506"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.0388"
                        y3="-3.01995"
                        z3="-1.46016"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.71326"
                        y3="-1.24522"
                        z3="-1.11192"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.57303"
                        y3="0.08446"
                        z3="-2.23078"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.13207"
                        y3="-1.41632"
                        z3="-1.45209"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.93249"
                        y3="-2.23818"
                        z3="0.75033"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.58985"
                        y3="-1.25383"
                        z3="1.38889"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4392"
                        y3="1.43579"
                        z3="-0.2768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.7299"
                        y3="0.41835"
                        z3="-0.93784"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.73597"
                        y3="-0.89835"
                        z3="2.7097"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.18039"
                        y3="0.60622"
                        z3="1.94431"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.39876"
                        y3="-1.26834"
                        z3="0.87375"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.65279"
                        y3="0.33674"
                        z3="1.60132"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.22019"
                        y3="1.59944"
                        z3="-0.51009"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.60147"
                        y3="-1.72397"
                        z3="-0.39188"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.37944"
                        y3="0.05317"
                        z3="-0.41458"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.76753"
                        y3="-3.06741"
                        z3="0.60608"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.1067"
                        y3="-2.42512"
                        z3="0.41445"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.29985"
                        y3="-1.67749"
                        z3="2.16175"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.1325"
                        y3="0.10558"
                        z3="2.0676"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.68476"
                        y3="-0.67592"
                        z3="1.62952"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.02922"
                        y3="-3.01205"
                        z3="-1.95146"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.34088"
                        y3="-2.42237"
                        z3="-2.07117"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.67636"
                        y3="-4.06472"
                        z3="-1.43509"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.99683"
                        y3="3.7087"
                        z3="0.03953"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.36093"
                        y3="4.37752"
                        z3="-0.1356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C13H24N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1792999999999</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/C13H24N6/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-10-8-6-5-7-9-10/h10,15H,3-9,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,12,10,11,8,9,7,17,13,14,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NN2NN2N2NCCCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s4;s2s3s5;s3;s3;s4s5s6;s15;s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s6;s6;/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-1731.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=000213562-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213562</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000294 0.000067 0.082741 0.026319</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">-4.828649e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1497.3426479802</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="1.682763"
                                 y3="0.733265"
                                 z3="-0.457757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.45712"
                                 y3="-0.22594"
                                 z3="-0.231207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.648844"
                                 y3="-1.061992"
                                 z3="-0.000411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.1208"
                                 y3="2.198289"
                                 z3="-0.264982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.373936"
                                 y3="1.277708"
                                 z3="-0.018629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.994316"
                                 y3="3.585801"
                                 z3="-0.069968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.368676"
                                 y3="-0.573026"
                                 z3="-0.527277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.728896"
                                 y3="-0.404298"
                                 z3="-1.249446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.570728"
                                 y3="-1.197044"
                                 z3="0.88306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.7624"
                                 y3="0.380206"
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                                 x3="-4.110457"
                                 y3="-0.873267"
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.114824"
                                 y3="-2.439975"
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                           <atom elementType="C"
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                                 x3="-4.584171"
                                 y3="-0.777905"
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                                 id="a19"
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                                 y3="-3.019955"
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                                 x3="1.713261"
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                                 id="a37"
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                                 id="a38"
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                                 id="a39"
                                 x3="-3.029215"
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                                 z3="-1.951464">
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                                 id="a40"
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                                 id="a41"
                                 x3="-1.676355"
                                 y3="-4.064723"
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                           </atom>
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                                 id="a42"
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                                 y3="3.708696"
                                 z3="0.039532">
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                           </atom>
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                                 id="a43"
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                                 z3="-0.135603">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H24N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1792999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H24N6/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-10-8-6-5-7-9-10/h10,15H,3-9,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,12,10,11,8,9,7,17,13,14,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NN2NN2N2NCCCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s4;s2s3s5;s3;s3;s4s5s6;s15;s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.175129 4.001985 6.268420 8.157281 8.699520 7.750587 6.371274 8.927429 10.129459 8.747940 7.938592 9.950848 10.236693 6.779027 1.791098 0.000000 5.948277 3.756727 2.098480 5.957476 4.407405 6.732021 5.821261 7.262143 5.663215 8.342691 6.984794 8.216482 5.110211 3.311293 2.618299 1.106987 5.578899 3.082274 2.191494 5.133168 7.627889 7.386929 5.761829 4.784203 8.543726 9.313464 7.171167 7.117877 8.366400 9.136769 6.921177 2.482757 3.657595 0.000000 4.303163 2.382268 2.099625 4.775929 3.937557 6.095380 4.049113 5.498656 3.905283 6.556020 5.280581 6.453215 3.687792 2.596126 3.393879 1.102202 4.781203 4.021998 2.176417 3.416742 5.932536 5.652112 4.057438 3.097226 6.792746 7.526825 5.572316 5.468878 6.623451 7.397785 5.302831 3.654474 4.188080 1.790986 0.000000 6.961695 4.753926 2.789195 6.194765 4.146851 6.164272 7.274609 8.815783 7.005048 9.639867 8.003928 9.425435 5.842612 3.765139 2.204026 3.188003 5.393246 1.105738 4.475802 6.860123 9.185909 9.177439 7.390074 5.955275 9.592182 10.704947 8.092079 7.824098 9.792312 10.169867 7.770964 2.571810 3.104677 2.588436 3.715945 0.000000 6.370926 4.347741 2.800206 5.090589 2.969644 4.610092 7.032723 8.547767 6.930601 9.235231 7.746569 9.148441 5.115385 3.172621 2.181247 3.867107 4.087036 1.103362 5.157293 6.790211 8.823357 9.110849 7.559264 5.920632 8.985525 10.314914 7.958204 7.331039 9.703497 9.799118 7.016606 3.101014 2.494993 3.750609 4.277014 1.793378 0.000000 7.786076 5.567140 3.467352 6.542776 4.182660 5.888119 8.337881 9.847802 8.305535 10.694969 9.279423 10.657137 6.509771 4.299549 2.191054 4.314311 5.448571 1.106202 5.322934 7.910144 10.059162 10.315755 8.801742 7.301495 10.516082 11.750888 9.485071 8.962918 11.125047 11.382724 8.499618 2.521509 2.532549 3.908565 5.049234 1.790083 1.792261 0.000000 6.201717 4.163818 2.784605 6.200867 4.750503 6.938495 6.092158 7.277725 6.533616 8.638291 8.011562 8.935351 5.406138 3.767023 3.166706 2.202732 5.839097 4.462771 1.105603 5.130069 7.297668 7.353897 6.590941 5.965320 8.852401 9.461356 8.483041 8.174849 9.058319 9.960617 7.134403 2.561918 3.685197 2.571493 3.104527 4.507122 5.204787 5.033178 0.000000 4.658705 2.998465 2.801687 5.108951 4.355537 6.366309 4.423174 5.518192 5.052680 6.920500 6.546001 7.320361 4.109623 3.183823 3.855480 2.182224 5.121464 5.156672 1.103427 3.410807 5.518703 5.598983 5.124108 4.682591 7.177356 7.703900 7.138194 6.763011 7.444936 8.367273 5.594028 3.733525 4.255046 3.101469 2.496627 5.218049 5.595816 5.967792 1.792356 0.000000 5.937975 4.203822 3.467049 6.558523 5.570866 7.777864 5.420180 6.530690 5.624510 7.892018 7.153460 8.013382 5.465864 4.307235 4.303920 2.191773 6.513110 5.327278 1.106136 4.420807 6.738309 6.383744 5.417913 5.152092 8.306460 8.671671 7.516550 7.538305 7.950332 9.072432 6.936963 3.888918 5.030420 2.520254 2.536453 5.051625 5.974359 6.078087 1.790248 1.792897 0.000000 5.567683 4.690927 4.783530 3.262762 2.510196 1.015939 6.887895 7.988342 7.468303 8.454511 7.946512 8.930931 4.370064 3.874310 4.716012 6.212009 2.070052 5.003789 6.960003 6.931963 7.839161 8.905728 8.427776 6.890940 7.782076 9.377501 8.584015 7.170186 9.795548 9.414097 5.654059 5.681094 3.934553 6.803613 6.429372 5.934023 4.287801 5.383114 7.009534 6.692323 8.021484 0.000000 4.759037 4.692316 5.591534 2.510717 3.263231 1.016020 6.210576 7.071969 6.897199 7.317391 7.130322 7.910539 3.875067 4.376192 5.932551 6.859848 2.069442 6.318887 7.545631 6.482209 6.867610 8.091648 7.936358 6.537832 6.505013 8.160791 7.868223 6.258778 8.864982 8.278711 4.547790 6.913385 5.281023 7.612854 6.829569 7.111830 5.548434 6.881019 7.790138 7.070025 8.547489 1.775996 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H24N6</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="1.688891"
                                 y3="0.721112"
                                 z3="-0.491092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.479827"
                                 y3="-0.166301"
                                 z3="-0.246836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.696523"
                                 y3="-0.928945"
                                 z3="-0.000793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.068131"
                                 y3="2.245135"
                                 z3="-0.328233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.348842"
                                 y3="1.400239"
                                 z3="-0.065002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.897488"
                                 y3="3.693922"
                                 z3="-0.161644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.333761"
                                 y3="-0.607033"
                                 z3="-0.534461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.698528"
                                 y3="-0.495047"
                                 z3="-1.259075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.516367"
                                 y3="-1.209096"
                                 z3="0.888019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.756035"
                                 y3="0.273459"
                                 z3="-0.425876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.560039"
                                 y3="-0.429828"
                                 z3="1.720452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.919066"
                                 y3="-0.346683"
                                 z3="0.983159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.339788"
                                 y3="0.927065"
                                 z3="-0.346524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.819884"
                                 y3="0.128562"
                                 z3="-0.108863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.151537"
                                 y3="-0.692465"
                                 z3="0.113525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.205703"
                                 y3="-2.323229"
                                 z3="-0.003786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.421124"
                                 y3="2.403324"
                                 z3="-0.18763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.621948"
                                 y3="-0.553473"
                                 z3="1.577713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.147891"
                                 y3="-2.933383"
                                 z3="-1.421308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.657678"
                                 y3="-1.269884"
                                 z3="-1.106093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.557896"
                                 y3="-0.021131"
                                 z3="-2.249939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.069961"
                                 y3="-1.522937"
                                 z3="-1.441498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.845501"
                                 y3="-2.263412"
                                 z3="0.776049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.534227"
                                 y3="-1.225304"
                                 z3="1.394336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.465891"
                                 y3="1.34085"
                                 z3="-0.322521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.72422"
                                 y3="0.270847"
                                 z3="-0.962658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.690481"
                                 y3="-0.910867"
                                 z3="2.709048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.181995"
                                 y3="0.594887"
                                 z3="1.913834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.340805"
                                 y3="-1.368635"
                                 z3="0.881658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.644776"
                                 y3="0.241792"
                                 z3="1.577569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.253046"
                                 y3="1.568921"
                                 z3="-0.5602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.668852"
                                 y3="-1.53736"
                                 z3="-0.3802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.391556"
                                 y3="0.231204"
                                 z3="-0.437823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.877602"
                                 y3="-2.917334"
                                 z3="0.645068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.197574"
                                 y3="-2.331005"
                                 z3="0.441708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.365755"
                                 y3="-1.449921"
                                 z3="2.17219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.142931"
                                 y3="0.324864"
                                 z3="2.042984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.718825"
                                 y3="-0.416392"
                                 z3="1.619549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.137609"
                                 y3="-2.904321"
                                 z3="-1.913214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.431725"
                                 y3="-2.370001"
                                 z3="-2.043608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.818172"
                                 y3="-3.988238"
                                 z3="-1.375441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.89568"
                                 y3="3.850128"
                                 z3="-0.055137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.239746"
                                 y3="4.464071"
                                 z3="-0.242535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H24N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1792999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H24N6/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-10-8-6-5-7-9-10/h10,15H,3-9,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,12,10,11,8,9,7,17,13,14,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NN2NN2N2NCCCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s4;s2s3s5;s3;s3;s4s5s6;s15;s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5679736 0.2055341 0.1705495</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= 13203 NPrTT= 66174 LenC2= 11685 LenP2D= 36819.</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= 238 RedAO= T EigKep= 1.99D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43.</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">-836.796961607374</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.896462481989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099500874615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.216142668192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319680186203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.217347737083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001205068891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.226667422338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009319685255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228098000714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001430578376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228153988001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055987287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228158936571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004948570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228274305137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115368566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228276258982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001953845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228275413577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000845405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228276612386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001198809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228276634900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228276635149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228276635296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.228276635312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-837.228276635</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.330670174757e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.943192489249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.775554547158e+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=      191824 IEndB=      191824 NGot=   402653184 MDV=   402534883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402534883 LenY=   402477798</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652512 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= 780000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.22D+02 9.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.81D+01 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.01D-01 3.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.14D-04 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.17D-08 1.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 8.18D-13 6.83D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.31D-16 1.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 587 with 132 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 191.46 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">239.952 0.592 202.670 -8.403 -0.091 131.766</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">373.007 4.481 367.967 -17.732 -2.640 204.458</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">PT4808.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-16T23:24:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-14.01330 -14.00357 -14.00171 -13.96818 -13.96813 -13.96808 -9.98928 -9.98463 -9.98375 -9.92680 -9.92052 -9.91980 -9.89210 -9.89201 -9.88674 -9.88289 -9.88023 -9.87853 -9.87748 -0.92756 -0.87052 -0.86042 -0.81343 -0.77940 -0.76755 -0.73508 -0.68657 -0.66491 -0.66236 -0.66209 -0.59243 -0.58487 -0.56552 -0.54486 -0.54136 -0.53147 -0.50757 -0.49138 -0.46697 -0.44584 -0.43498 -0.42498 -0.41708 -0.40867 -0.39764 -0.39330 -0.38358 -0.38229 -0.37609 -0.37369 -0.35793 -0.33903 -0.33756 -0.32883 -0.32711 -0.32328 -0.32088 -0.31479 -0.30925 -0.29900 -0.29630 -0.29358 -0.28792 -0.28547 -0.27219 -0.25756 -0.25563 -0.19559 -0.19350 -0.19082 -0.18324 -0.17464</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.01426 -0.01242 0.07036 0.08023 0.09182 0.09306 0.10019 0.10552 0.10744 0.10843 0.11276 0.11905 0.12019 0.12091 0.12458 0.12986 0.13421 0.14942 0.15485 0.16045 0.16101 0.16653 0.17652 0.17961 0.18069 0.18636 0.18742 0.19056 0.19272 0.20438 0.20491 0.20755 0.21213 0.21260 0.21424 0.21892 0.22258 0.22486 0.23370 0.23943 0.24446 0.24664 0.25524 0.25787 0.26846 0.28369 0.28821 0.28967 0.29580 0.30379 0.30428 0.30911 0.31996 0.32544 0.32985 0.33558 0.33886 0.35005 0.35118 0.36149 0.36826 0.37057 0.37864 0.38724 0.39309 0.40545 0.40973 0.41691 0.42912 0.43186 0.43683 0.44938 0.45453 0.45758 0.46320 0.47826 0.48352 0.48833 0.50461 0.51118 0.52138 0.53491 0.54096 0.54532 0.55218 0.57755 0.62426 0.63070 0.64527 0.65434 0.68164 0.70604 0.71952 0.72913 0.74688 0.75588 0.75836 0.76552 0.78192 0.80468 0.82755 0.84952 0.85985 0.87371 0.88919 0.89775 0.90887 0.92260 0.93782 0.94348 0.95942 0.97107 0.97618 0.99073 1.00798 1.03861 1.05362 1.05467 1.07902 1.09218 1.10449 1.10773 1.11330 1.11616 1.11751 1.12173 1.13078 1.14548 1.15764 1.16464 1.18044 1.18854 1.21285 1.23218 1.24703 1.27825 1.28650 1.33332 1.35790 1.38809 1.42212 1.43684 1.45014 1.46841 1.52926 1.57772 1.60277 22.41420 22.47703 22.47970 22.48830 22.53809 22.54535 22.60409 22.61325 22.63332 22.65762 22.66680 22.67481 22.69425 31.47149 31.51287 31.53011 31.55192 31.60212 31.61150</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.376839 -0.152012 -0.125359 -0.156748 -0.156180 -0.594392 -0.030600 -0.460052 -0.425990 -0.412596 -0.396950 -0.375738 0.062015 0.162143 -0.349014 -0.352062 0.006696 -0.668656 -0.667702 0.242085 0.216157 0.198799 0.187043 0.235119 0.187407 0.205355 0.198032 0.207282 0.190492 0.200105 0.316299 0.201819 0.253248 0.202816 0.251834 0.206799 0.248408 0.209133 0.207951 0.245391 0.209208 0.323461 0.325794</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">N N N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.060541 -0.152012 -0.125359 -0.156748 -0.156180 0.054863 0.211485 -0.045095 -0.003828 -0.019834 0.008364 0.014858 0.062015 0.162143 0.106054 0.102588 0.006696 -0.004316 -0.005152</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">7.22293425e-02 -2.15014554e-01 2.81786993e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39952436e+02 5.91742023e-01 2.02670214e+02 -8.40320728e+00 -9.10302447e-02 1.31766337e+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">-9.6447 -2.7449 -0.0001 0.0003 0.0004 7.3811 18.6624 37.1256 43.5970</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">17.7207 37.0450 43.5904 57.9555 60.5961 72.3095 94.0805 124.9504 164.8180 173.3135 198.1636 202.7274 212.3488 215.5440 247.4195 255.5870 298.7007 318.6752 356.9362 367.8084 379.3075 419.3210 433.0210 454.6652 479.1243 493.7492 529.8948 535.3081 538.6283 545.6600 586.2562 628.7073 689.8632 704.8060 706.1358 771.9491 772.9509 774.8746 788.7783 797.9859 832.3574 846.9972 862.2948 870.9206 895.9400 925.1124 929.1718 972.3688 977.4912 1009.6511 1016.7291 1041.0583 1052.5035 1061.2624 1075.7550 1080.7069 1087.3443 1097.7249 1112.4695 1117.8919 1149.6760 1168.2812 1208.9471 1220.1984 1243.6881 1249.3083 1257.1867 1271.5760 1292.3386 1305.1228 1309.4259 1319.8989 1329.5646 1335.6430 1345.3823 1349.8081 1351.0540 1360.5161 1365.5369 1379.0601 1381.4230 1384.3172 1416.8828 1449.3364 1452.4346 1455.8033 1460.5239 1465.2708 1466.9112 1467.1602 1471.0670 1477.6166 1482.0129 1483.5083 1493.2782 1512.3361 1519.8758 1562.3060 1617.5692 2954.7776 2963.7828 2969.7857 2973.7576 2979.9395 2980.1306 2980.7069 2996.3701 3002.8037 3019.2804 3025.5424 3027.5636 3036.8686 3042.3541 3051.3259 3065.8498 3066.5113 3082.2636 3082.8600 3097.6823 3099.4590 3560.7914 3566.0303 3722.7009</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">3.4523 3.3383 2.9356 3.4480 2.8029 3.3444 3.7058 3.8467 3.8591 3.0739 5.0598 2.1393 1.0779 2.5572 2.2906 1.8253 2.7423 2.3150 2.1320 2.4801 2.3851 2.9535 1.2151 2.8038 2.6171 2.7661 1.0866 2.1805 3.3526 1.3783 4.7043 2.8302 4.2032 10.1519 9.6987 1.3315 1.2173 1.4807 8.9271 3.3556 1.7253 2.5165 2.3048 2.0420 10.9186 1.7261 1.7084 2.4235 2.6898 2.8184 2.4039 1.7117 1.6277 2.3690 1.9755 1.8674 1.6838 1.7636 1.0532 1.9746 1.8840 2.2510 2.4539 2.9331 1.4521 2.6045 1.3036 1.3621 1.8745 1.5169 1.4141 1.4722 1.3210 1.4344 1.4940 1.2335 1.4515 1.4946 1.3216 1.2290 1.2601 1.6177 3.8433 1.2688 1.1026 1.0869 1.0897 1.0471 1.0845 1.0527 1.0875 1.1337 1.0529 1.0573 3.1899 2.6569 5.2665 2.2603 2.3419 1.0668 1.0620 1.0656 1.0617 1.0360 1.0609 1.0362 1.0645 1.0645 1.0857 1.0944 1.0966 1.1011 1.1015 1.0993 1.0991 1.0990 1.0972 1.0975 1.1020 1.1021 1.0442 1.0759 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0006 0.0027 0.0033 0.0068 0.0061 0.0103 0.0193 0.0354 0.0618 0.0544 0.1171 0.0518 0.0286 0.0700 0.0826 0.0703 0.1442 0.1385 0.1600 0.1977 0.2022 0.3060 0.1342 0.3415 0.3540 0.3973 0.1798 0.3681 0.5731 0.2418 0.9526 0.6591 1.1786 2.9712 2.8493 0.4675 0.4285 0.5238 3.2724 1.2590 0.7042 1.0637 1.0097 0.9126 5.1639 0.8704 0.8690 1.3501 1.5142 1.6928 1.4641 1.0930 1.0624 1.5720 1.3470 1.2850 1.1730 1.2521 0.7679 1.4539 1.4672 1.8101 2.1131 2.5730 1.3233 2.3951 1.2139 1.2976 1.8446 1.5223 1.4285 1.5111 1.3758 1.5076 1.5932 1.3241 1.5610 1.6299 1.4520 1.3771 1.4168 1.8265 4.5459 1.5703 1.3705 1.3572 1.3695 1.3246 1.3750 1.3351 1.3865 1.4584 1.3625 1.3710 4.1909 3.5803 7.1679 3.2504 3.6103 5.4877 5.4960 5.5370 5.5319 5.4205 5.5515 5.4242 5.6310 5.6554 5.8315 5.9022 5.9222 5.9831 6.0070 6.0304 6.0867 6.0889 6.1416 6.1455 6.2302 6.2382 7.8009 8.0609 9.0288</array>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1792999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H24N6/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-10-8-6-5-7-9-10/h10,15H,3-9,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,12,10,11,8,9,7,17,13,14,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NN2NN2N2NCCCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s4;s2s3s5;s3;s3;s4s5s6;s15;s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
